subject:(vibrational structure)

University of Illinois – Urbana-Champaign

1. Hermes, Matthew Robert. Diagrammatic many-body methods for anharmonic molecular vibrational properties.

Degree: PhD, Chemistry, 2015, University of Illinois – Urbana-Champaign

► Diagrammatic many-body methods for computing the energies and other properties of anharmonic vibrations have been developed based on the Dyson equation formalism for the single-particle… (more)

▼ Diagrammatic many-body methods for computing the energies and other properties of anharmonic vibrations have been developed based on the Dyson equation formalism for the single-particle vibrational Green's function and the many-body perturbation theory for the total zero-point energy. Unlike similar methods based on the vibrational self-consistent field (VSCF) approximation, these XVSCF and XVMP2 methods are guaranteed to be size-consistent at the formalism level, meaning that they are applicable not only to small molecules but also to larger systems including condensed phases. The XVSCF method, initially developed by Keçeli and Hirata, is extended to calculate anharmonic corrections to geometries as well as vibrational frequencies and energies, and rendered identical to the VSCF method in the thermodynamic limit despite orders of magnitude lower computational cost. When XVSCF is formulated in terms of the Dyson equation, it is additionally revealed to be an approximation to the self-consistent phonon (SCP) method which is commonly used in solid-state physics. Furthermore, the development of XVSCF in terms of Green's functions enables the formulation of the concept of Dyson coordinates and Dyson geometries, conceived as anharmonic generalizations of the normal coordinates and equilibrium geometries of the harmonic approximation, which represent a formally exact effectively harmonic treatment of molecular and crystal vibrations, similar to the concept of Dyson orbitals from the field of electronic structure theory. Many-body perturbation theory based on XVSCF is referred to as XVMP2 and is showed to be both more efficient and more powerful than standard VMP2 methods. XVMP2 inherits the computational efficiency and manifest size-consistency of XVSCF, and additionally, through the Dyson-equation formalism, it is able to directly compute vibrational fundamental, overtone, and combination frequencies directly even in the presence of anharmonic resonance. This makes XVMP2 a rare example of a perturbative method which can defeat strong correlation. The XVSCF and XVMP2 methods are formulated in both deterministic algorithms which rely on the computation of a large number of anharmonic force constants, and stochastic algorithms which require no stored representation of the PES. This is a significant advance because the computation and storage of the PES is a significant bottleneck in terms of accuracy and computational cost. The Monte Carlo XVSCF and Monte Carlo XVMP2 methods, as they are called, are uncommon among stochastic methods in that they can compute anharmonic frequencies directly, without noisy, small differences between large total vibrational energies and without sign problems that plague other forms of quantum Monte Carlo such as DMC. Advisors/Committee Members: Hirata, So (advisor), Hirata, So (Committee Chair), Makri, Nancy (committee member), Murphy, Catherine J (committee member), Vura-Weis, Josh (committee member).

Subjects/Keywords: Quantum chemistry, vibrational structure; vibrational structure

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APA (6^th Edition):

Hermes, M. R. (2015). Diagrammatic many-body methods for anharmonic molecular vibrational properties. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/89016

Chicago Manual of Style (16^th Edition):

Hermes, Matthew Robert. “Diagrammatic many-body methods for anharmonic molecular vibrational properties.” 2015. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed April 15, 2021. http://hdl.handle.net/2142/89016.

MLA Handbook (7^th Edition):

Hermes, Matthew Robert. “Diagrammatic many-body methods for anharmonic molecular vibrational properties.” 2015. Web. 15 Apr 2021.

Vancouver:

Hermes MR. Diagrammatic many-body methods for anharmonic molecular vibrational properties. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2015. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2142/89016.

Council of Science Editors:

Hermes MR. Diagrammatic many-body methods for anharmonic molecular vibrational properties. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2015. Available from: http://hdl.handle.net/2142/89016

University of Illinois – Urbana-Champaign

2. Faucheaux, Jacob A. Diagrammatic theories for the vibrational many-body problem.

Degree: PhD, Chemistry, 2017, University of Illinois – Urbana-Champaign

URL: http://hdl.handle.net/2142/99490

► Anharmonic vibrational many-body methods are developed for and applied to small molecules and extended systems in a bound potential energy surface (PES). Diagrammatically size-consistent and… (more)

▼ Anharmonic vibrational many-body methods are developed for and applied to small molecules and extended systems in a bound potential energy surface (PES). Diagrammatically size-consistent and basis-set-free vibrational coupled-cluster (XVCC) theory for both zero-point energies and transition frequencies, the latter through the equation-of-motion (EOM) formalism, is defined for an nth-order Taylor-series PES. Quantum-field-theoretical tools (the rules of normal-ordered second quantization and Feynman – Goldstone diagrams) for deriving their working equations are established. The equations of XVCC and EOM-XVCC are derived and implemented with the aid of computer algebra. Algorithm optimizations known as strength reduction, intermediate reuse, and factorization are carried out before code generation,producing algorithms with optimal cost scaling. A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. An extended STEOM-XVCC (Ext-STEOM-XVCC) method is defined as an mth order configuration interaction method with the doubly similarity-transformed Hamiltonian including up to mth-order excitation operators. Because the doubly transformed Hamiltonian is dressed with higher-order anharmonic effects, the frequencies of overtones and combinations obtained are different and superior to the corresponding EOM-XVCC method. We compare and contrast the Ext-STEOM-XVCC method to its electronic counterpart. We apply the previously established second-order size-extensive vibrational many-body perturbation (XVMP2) method to the anharmonic phonon dispersion curves of a model two-mass system and the optical phonons of polyethylene. We obtain accurate results despite the presence of multiple Fermi-resonances in the crystalline systems. Advisors/Committee Members: Hirata, So (advisor), Hirata, So (Committee Chair), Gruebele, Martin (committee member), Makri, Nancy (committee member), Wagner, Lucas (committee member).

Subjects/Keywords: Coupled-cluster; Vibrational structure; Anharmonic; Diagrams

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APA (6^th Edition):

Faucheaux, J. A. (2017). Diagrammatic theories for the vibrational many-body problem. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/99490

Chicago Manual of Style (16^th Edition):

Faucheaux, Jacob A. “Diagrammatic theories for the vibrational many-body problem.” 2017. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed April 15, 2021. http://hdl.handle.net/2142/99490.

MLA Handbook (7^th Edition):

Faucheaux, Jacob A. “Diagrammatic theories for the vibrational many-body problem.” 2017. Web. 15 Apr 2021.

Vancouver:

Faucheaux JA. Diagrammatic theories for the vibrational many-body problem. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2017. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2142/99490.

Council of Science Editors:

Faucheaux JA. Diagrammatic theories for the vibrational many-body problem. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2017. Available from: http://hdl.handle.net/2142/99490

University of Michigan

3. Li, Yaoxin. Structural and Functional Studies of Peptide and Protein On Engineered Surfaces/Interfaces.

Degree: PhD, Chemistry, 2017, University of Michigan

URL: http://hdl.handle.net/2027.42/138790

► Biomolecular decorated surfaces have shown great potential in many applications ranging from antimicrobial coatings to biosensing and biofuels due to their excellent properties. The performance… (more)

▼ Biomolecular decorated surfaces have shown great potential in many applications ranging from antimicrobial coatings to biosensing and biofuels due to their excellent properties. The performance of such biomolecular functionalized surfaces is largely dependent on the molecular structure of surface immobilized biomolecules, the surfaces used for attachment, and the surrounding environment biomolecules are functioning in. Moreover, maintaining the functions of such biomolecular surfaces in the absence of bulk water is challenging but important for extending the applications of such surfaces to non-aqueous environment. In order to have an in-depth understanding of how such biomolecule immobilized surfaces should be designed with optimized functions, molecular level characterization needs to be done to reveal the structures of interfacial biomolecules. Here my thesis research mainly focuses on the investigations of structures (conformations and orientations) of immobilized peptides and proteins at the molecular level using sum frequency generation vibrational spectroscopy (SFG), supplemented by circular dichroism (CD) and attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR). The relations of structures and functions of the biomolecular surfaces are elucidated. I first studied the effect of the immobilization site (e.g., N- or C-terminus) on the structure and activity of surface immobilized antimicrobial peptide (AMP) MSI-78 using a combination of SFG, CD, coarse grained MD simulation, and antibacterial testing. This peptide exhibits similar secondary structure but different orientations when immobilized with different termini, leading to varied antibacterial activity. In order to determine whether a peptide could be engineered to assume a different orientation (standing up instead of lying down), a combined coarse grained MD simulation/SFG approach was developed to design AMPs with controlled orientations after surface immobilization. To extend this research into more complicated systems, surfaces immobilized with enzymes were characterized using SFG and coarse grained MD simulation. Results show that not only can the orientation of these immobilized enzymes be controlled by selecting the surface immobilization site, but this surface orientation can dictate the enzymatic activity. The enzymatic activity is also affected by the property of the underlined surface for enzyme immobilization. With a more hydrophilic surface, a better enzymatic activity was observed. Thirdly, methods of retaining the structure and function of immobilized biomolecules in the absence of bulk water were developed. Both native secondary structure and orientation of surface immobilized biomolecules can be retained and controlled by physically attached sugar coatings and chemically co-immobilized poly-saccharide molecules. Chemically tethered sugar was found to be able to enhance the antibacterial activity of immobilized AMPs in dry conditions. Lastly, the interfacial structures of protein therapeutics adsorbed at… Advisors/Committee Members: Chen, Zhan (committee member), Gafni, Ari (committee member), Kennedy, Robert T (committee member), Marsh, E Neil G (committee member).

Subjects/Keywords: surface/interface; peptide/protein; vibrational spectroscopy; orientation; structure; activity; Chemistry; Science

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APA (6^th Edition):

Li, Y. (2017). Structural and Functional Studies of Peptide and Protein On Engineered Surfaces/Interfaces. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/138790

Chicago Manual of Style (16^th Edition):

Li, Yaoxin. “Structural and Functional Studies of Peptide and Protein On Engineered Surfaces/Interfaces.” 2017. Doctoral Dissertation, University of Michigan. Accessed April 15, 2021. http://hdl.handle.net/2027.42/138790.

MLA Handbook (7^th Edition):

Li, Yaoxin. “Structural and Functional Studies of Peptide and Protein On Engineered Surfaces/Interfaces.” 2017. Web. 15 Apr 2021.

Vancouver:

Li Y. Structural and Functional Studies of Peptide and Protein On Engineered Surfaces/Interfaces. [Internet] [Doctoral dissertation]. University of Michigan; 2017. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2027.42/138790.

Council of Science Editors:

Li Y. Structural and Functional Studies of Peptide and Protein On Engineered Surfaces/Interfaces. [Doctoral Dissertation]. University of Michigan; 2017. Available from: http://hdl.handle.net/2027.42/138790

University of Saskatchewan

4. Refat, Basim 1987-. MOLECULAR STRUCTURE FEATURES AND NUTRIENT AVAILABILITY AND UTILIZATION OF BARLEY SILAGE VARIETIES WITH VARYING DIGESTIBLE STRUCTURAL CARBOHYDRATE IN COMPARISON WITH A NEW SHORT-SEASON CORN SILAGE IN HIGH-PRODUCING DAIRY CATTLE.

Degree: 2018, University of Saskatchewan

URL: http://hdl.handle.net/10388/8499

► Barley silage is a main crop forage source that used by the dairy producer in Western Canada. There are many barley forage varieties that used… (more)

▼ Barley silage is a main crop forage source that used by the dairy producer in Western Canada. There are many barley forage varieties that used for silage production. However, there is limited information in their nutritional characteristics and utilization in dairy cows, meanwhile new corn forages that developed to Western Canada that required less crop heat units to reach the maturity stage for silage production. The objectives of the Experiment 1 and 2 were: (1) to assess the magnitude of difference among barley silage varieties in comparison with short-season corn silage in terms of their chemical composition, energy values, protein and carbohydrates fractions, rumen degradation kinetics, and intestinal absorbed true protein supply to dairy cattle and (2) to define the interactive association between molecular structure of silages and carbohydrates or protein utilization in dairy cows. The two experiments were complete randomized design with four treatments: corn silage (P7213R), CDC Cowboy barley silage, CDC Copeland barley silage, and Xena barley silage. The barley silage varieties were selected based on varying rate of in vitro neutral detergent fiber digestibility (ivNDFD). Five cannulated lactating dairy cows were used for measuring in situ rumen degradation kinetics. Intestinal digestibility of rumen undegraded feed protein was estimated using three-step in vitro procedure. The protein and carbohydrates related-molecular structure spectral data was collected using attenuated total reflectance Fourier transform infrared (ATR-FT/IR) molecular vibrational spectroscopy. Corn silage showed the highest total digestible nutrient and energy content. Cowboy showed lower energy content and lower dry matter (DM) degradation in the rumen relative to other barley varieties. All studied silages exhibited the same level of metabolizable protein supply to dairy cows. Molecular structural analysis showed significant modifications in protein or carbohydrates related molecular spectral intensity. The protein structure α-helix to β-sheet ratio are correlated to total intestinally absorbed protein supply. The spectral intensities of carbohydrates were highly correlated with the digestible carbohydrate content of silages. The objective of the Experiment 3 was to evaluate the effect of barely silage varieties selected for varying rates of ivNDFD on DM intake (DMI), milk production, and total chewing activity of high-yield dairy cows in compared with short-season corn silage. Four mid-lactating multiparous Holstein cows (DIM = 101 ± 25; parities = 2.75 ± 0.83) were used in a 4 × 4 Latin square design. The CDC Cowboy with higher ivNDFD did not result in improvements in milk yield, feed efficiency, or total chewing activity compared with other barley silage varieties. Cows fed P7213R corn silage-based diet tended to have higher DMI (28.1 vs. 25.7; P = 0.10) and produce more milk (40.1 vs. 35.3 kg/d; P = 0.01) than those fed barley silage-based diets. This implies that the cows fed corn silage-based diet improved feed efficiency… Advisors/Committee Members: Yu, Peiqiang, McKinnon , John J, Christensen , David, Beattie , Aaron, Yang, WenZhu, Mutsvangwa , Tim.

Subjects/Keywords: barley silage; carbohydrate structure; corn silage; vibrational molecular spectroscopy

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APA (6^th Edition):

Refat, B. 1. (2018). MOLECULAR STRUCTURE FEATURES AND NUTRIENT AVAILABILITY AND UTILIZATION OF BARLEY SILAGE VARIETIES WITH VARYING DIGESTIBLE STRUCTURAL CARBOHYDRATE IN COMPARISON WITH A NEW SHORT-SEASON CORN SILAGE IN HIGH-PRODUCING DAIRY CATTLE. (Thesis). University of Saskatchewan. Retrieved from http://hdl.handle.net/10388/8499

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Refat, Basim 1987-. “MOLECULAR STRUCTURE FEATURES AND NUTRIENT AVAILABILITY AND UTILIZATION OF BARLEY SILAGE VARIETIES WITH VARYING DIGESTIBLE STRUCTURAL CARBOHYDRATE IN COMPARISON WITH A NEW SHORT-SEASON CORN SILAGE IN HIGH-PRODUCING DAIRY CATTLE.” 2018. Thesis, University of Saskatchewan. Accessed April 15, 2021. http://hdl.handle.net/10388/8499.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Refat, Basim 1987-. “MOLECULAR STRUCTURE FEATURES AND NUTRIENT AVAILABILITY AND UTILIZATION OF BARLEY SILAGE VARIETIES WITH VARYING DIGESTIBLE STRUCTURAL CARBOHYDRATE IN COMPARISON WITH A NEW SHORT-SEASON CORN SILAGE IN HIGH-PRODUCING DAIRY CATTLE.” 2018. Web. 15 Apr 2021.

Vancouver:

Refat B1. MOLECULAR STRUCTURE FEATURES AND NUTRIENT AVAILABILITY AND UTILIZATION OF BARLEY SILAGE VARIETIES WITH VARYING DIGESTIBLE STRUCTURAL CARBOHYDRATE IN COMPARISON WITH A NEW SHORT-SEASON CORN SILAGE IN HIGH-PRODUCING DAIRY CATTLE. [Internet] [Thesis]. University of Saskatchewan; 2018. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10388/8499.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Refat B1. MOLECULAR STRUCTURE FEATURES AND NUTRIENT AVAILABILITY AND UTILIZATION OF BARLEY SILAGE VARIETIES WITH VARYING DIGESTIBLE STRUCTURAL CARBOHYDRATE IN COMPARISON WITH A NEW SHORT-SEASON CORN SILAGE IN HIGH-PRODUCING DAIRY CATTLE. [Thesis]. University of Saskatchewan; 2018. Available from: http://hdl.handle.net/10388/8499

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Michigan State University

5. Halasinski, Thomas M. (Thomas Michael). Good vibrations.

Degree: PhD, Department of Chemistry, 1996, Michigan State University

URL: http://etd.lib.msu.edu/islandora/object/etd:25710

Subjects/Keywords: Ionic structure; Vibrational spectra

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APA (6^th Edition):

Halasinski, T. M. (. M. (1996). Good vibrations. (Doctoral Dissertation). Michigan State University. Retrieved from http://etd.lib.msu.edu/islandora/object/etd:25710

Chicago Manual of Style (16^th Edition):

Halasinski, Thomas M (Thomas Michael). “Good vibrations.” 1996. Doctoral Dissertation, Michigan State University. Accessed April 15, 2021. http://etd.lib.msu.edu/islandora/object/etd:25710.

MLA Handbook (7^th Edition):

Halasinski, Thomas M (Thomas Michael). “Good vibrations.” 1996. Web. 15 Apr 2021.

Vancouver:

Halasinski TM(M. Good vibrations. [Internet] [Doctoral dissertation]. Michigan State University; 1996. [cited 2021 Apr 15]. Available from: http://etd.lib.msu.edu/islandora/object/etd:25710.

Council of Science Editors:

Halasinski TM(M. Good vibrations. [Doctoral Dissertation]. Michigan State University; 1996. Available from: http://etd.lib.msu.edu/islandora/object/etd:25710

University of Toronto

6. Hu, Yanyun. X-ray Spectroscopy and Scattering Studies on Thermoelectric Skutterudites.

Degree: PhD, 2018, University of Toronto

URL: http://hdl.handle.net/1807/91988

► The interest in developing high performance thermoelectric materials has inspired a wide range of theoretical and experimental studies of their structural, electrical and lattice dynamical… (more)

▼ The interest in developing high performance thermoelectric materials has inspired a wide range of theoretical and experimental studies of their structural, electrical and lattice dynamical properties. In this dissertation, I have employed x-ray spectroscopy and scattering techniques to investigate the local structure and vibrational dynamics of various fillers and dopants in thermoelectric Co4Sb12-based skutterudites. X-ray absorption spectroscopy studies were carried out to elucidate the local structure of Ga and Yb dopants in a series of polycrystalline YbxGayCo4Sb12. EXAFS data at Ga K-edge provide direct experimental evidence that Ga dopants occupy two distinct crystallographic sites. The fraction of Ga occupying the 24g site increases gradually as a function of additional Yb, reaching 100% when x = 0.4. Combined with the Fermi level shift observed in the x-ray absorption near-edge structure (XANES) spectra, we find the charge-compensated defect model can explain the observed increase of Ga24 fraction very well. This study provides an important strategy to optimize the thermoelectric performance in partially filled skutterudites. Significant interaction between filler species was further investigated in the double- filled YbxInyCo4Sb12 samples. We found in both Yb-Ga and Yb-In double-filled skutterudites the local structure of Ga and In are subject to the lling concentration of the secondary filler, Yb. However, contrary to the Ga dopants which form dual-site defects in the absence of Yb fillers, the result shows that both Yb and In occupy the on-center 2a sites exclusively in their single-lled samples. The temperature dependent EXAFS results provide further evidence that the In2a, very similar to the normal filler Yb, is loosely bound inside the cage and vibrates as an Einstein oscillator. This is distinct from Ga2a which forms a stiff bond with the cage atoms at a rather high Debye temperature. The vibrational dynamics of Yb fillers has been studied in YbxCo4Sb12 compounds by performing both EXAFS and inelastic x-ray scattering (IXS) measurements. The low-energy vibrational mode introduced by the Yb fillers has been successfully detected. We further found that the cubic anharmonic interaction between Yb and Sb is well evident at high temperatures. Advisors/Committee Members: Kim, Young-June, Physics.

Subjects/Keywords: Extended X-ray Absorption Fine Structure; Local structure; Skutterudite materials; thermoelectrics; Vibrational Properties; 0611

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Hu, Y. (2018). X-ray Spectroscopy and Scattering Studies on Thermoelectric Skutterudites. (Doctoral Dissertation). University of Toronto. Retrieved from http://hdl.handle.net/1807/91988

Chicago Manual of Style (16^th Edition):

Hu, Yanyun. “X-ray Spectroscopy and Scattering Studies on Thermoelectric Skutterudites.” 2018. Doctoral Dissertation, University of Toronto. Accessed April 15, 2021. http://hdl.handle.net/1807/91988.

MLA Handbook (7^th Edition):

Hu, Yanyun. “X-ray Spectroscopy and Scattering Studies on Thermoelectric Skutterudites.” 2018. Web. 15 Apr 2021.

Vancouver:

Hu Y. X-ray Spectroscopy and Scattering Studies on Thermoelectric Skutterudites. [Internet] [Doctoral dissertation]. University of Toronto; 2018. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/1807/91988.

Council of Science Editors:

Hu Y. X-ray Spectroscopy and Scattering Studies on Thermoelectric Skutterudites. [Doctoral Dissertation]. University of Toronto; 2018. Available from: http://hdl.handle.net/1807/91988

McMaster University

7. Rezapoor, Fatemeh. RAMAN SPECTROSCOPY CHARACTERIZATION OF PULSED LASER DEPOSITION GROWN ZNTE THIN FILMS ON SAPPHIRE SUBSTRATE.

Degree: MASc, 2015, McMaster University

URL: http://hdl.handle.net/11375/17234

►

Compound semiconductors are the foundation of many electronic and optoelectronic devices. As a result semiconductor epitaxy can be viewed as the first significant step in… (more)

Subjects/Keywords: Raman Spectroscopy; Epitaxy; Thin Films; Pulsed Laser Deposition; ZnTe; Crystal Structure; Vibrational modes; Semiconductor growth

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APA (6^th Edition):

Rezapoor, F. (2015). RAMAN SPECTROSCOPY CHARACTERIZATION OF PULSED LASER DEPOSITION GROWN ZNTE THIN FILMS ON SAPPHIRE SUBSTRATE. (Masters Thesis). McMaster University. Retrieved from http://hdl.handle.net/11375/17234

Chicago Manual of Style (16^th Edition):

Rezapoor, Fatemeh. “RAMAN SPECTROSCOPY CHARACTERIZATION OF PULSED LASER DEPOSITION GROWN ZNTE THIN FILMS ON SAPPHIRE SUBSTRATE.” 2015. Masters Thesis, McMaster University. Accessed April 15, 2021. http://hdl.handle.net/11375/17234.

MLA Handbook (7^th Edition):

Rezapoor, Fatemeh. “RAMAN SPECTROSCOPY CHARACTERIZATION OF PULSED LASER DEPOSITION GROWN ZNTE THIN FILMS ON SAPPHIRE SUBSTRATE.” 2015. Web. 15 Apr 2021.

Vancouver:

Rezapoor F. RAMAN SPECTROSCOPY CHARACTERIZATION OF PULSED LASER DEPOSITION GROWN ZNTE THIN FILMS ON SAPPHIRE SUBSTRATE. [Internet] [Masters thesis]. McMaster University; 2015. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/11375/17234.

Council of Science Editors:

Rezapoor F. RAMAN SPECTROSCOPY CHARACTERIZATION OF PULSED LASER DEPOSITION GROWN ZNTE THIN FILMS ON SAPPHIRE SUBSTRATE. [Masters Thesis]. McMaster University; 2015. Available from: http://hdl.handle.net/11375/17234

University of Saskatchewan

8. Yan, Ming. Interactive Association Between Molecular Structure Spectral Profiles and Nutrient Utilization and Availability of Leaf, Stem, Pods, and Whole Plant Faba Bean Forage in Ruminants Before and After Rumen Incubation.

Degree: 2020, University of Saskatchewan

URL: http://hdl.handle.net/10388/12900

► ABSTRACT The general objectives of this study were to: (1) compare structural, physiochemical, and nutritional characterization among faba bean samples (stem, leaf, whole pods, whole… (more)

▼ ABSTRACT The general objectives of this study were to: (1) compare structural, physiochemical, and nutritional characterization among faba bean samples (stem, leaf, whole pods, whole plant and whole plant silage) and (2) use different parts of faba bean, whole plant faba bean and whole plant faba bean silage as references to study the effect of rumen digestion on the change of its spectral structure and its association to protein and carbohydrate digestion and metabolism characteristics. The faba bean samples used for this research were from three different plots in Yellow Creek, Saskatchewan with 97 days maturity (late pod stage) and the variety used was CDC Snowdrop. This research consists of three Projects. In Chapter 3, chemical analyses, energy parameters, CNCPS fractions, rumen degradation kinetics, N to energy synchronization, intestinal digestion and metabolizable protein supply prediction with NRC-2001 and DVE/OEB systems were conducted. In Chapter 4, both univariate and multivariate analyses of FTIR spectroscopy were conducted for selected spectral parameters and spectral regions in original and 12 and 24 h incubation residue samples. In Chapter 5, interactive association between nutritional data in Chapter 3 and spectral data in Chapter 4 were studied. Significance was declared at P < 0.05 and tendency at 0.05 ≤ P ≤ 0.10 in all studies. In Chapter 3, whole pods (WP) of faba bean had the highest starch, crude protein (CP), soluble crude protein (SCP) and the least acid detergent insoluble crude protein (ADICP). Total digestible nutrients (TDN), rumen degradable protein (RUP) intestinal digestibility and feed milk value (FMV) were also highest in whole pods faba bean, therefore it had the highest nutritional values. Whole plant faba silage compared with whole plant (WPL) faba bean had higher (P < 0.05) starch and CP contents; and lower (P < 0.05) degradation rate (kd) of NDF, effective digestible NDF (EDNDF). In NRC-2001 system, Leaf, WP and faba silage had comparable (P > 0.1) metabolizable protein supply and FMV. But in DVE/OEB system, WP had the highest metabolizable protein supply and FMV; WPL was only numerically higher than silage in metabolizable protein supply and FMV. In Chapter 4, as for protein related spectral parameters, peak height of beta sheet, amide I, peak area of amide II and area ratio of amide I to amide II, spectral intensity was decreased with increasing time of incubation. In other spectral parameters, incubation time was interacted with different types of faba bean samples. As for carbohydrate related spectral parameters of total carbohydrate first peak (TC1) height and cellulosic compounds (CEC) peak height and peak area, spectral intensity was increased after incubated in the rumen. Faba bean samples significantly interacted with incubation time for other spectral profiles. With multivariate analyses, it is found that (1) Original samples can be discriminate from incubation residue samples; (2) 12 and 24 h incubation samples were grouped together. As a result, spectral features… Advisors/Committee Members: Yu, Peiqiang, Brook, Ryan, Christensen, David, Lardner, Bart, Vandenberg, Albert.

Subjects/Keywords: Vicia faba L.; Vibrational Ft/IR Spectroscopy; Chemistry and structure; Protein degradation and digestion

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APA (6^th Edition):

Yan, M. (2020). Interactive Association Between Molecular Structure Spectral Profiles and Nutrient Utilization and Availability of Leaf, Stem, Pods, and Whole Plant Faba Bean Forage in Ruminants Before and After Rumen Incubation. (Thesis). University of Saskatchewan. Retrieved from http://hdl.handle.net/10388/12900

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Yan, Ming. “Interactive Association Between Molecular Structure Spectral Profiles and Nutrient Utilization and Availability of Leaf, Stem, Pods, and Whole Plant Faba Bean Forage in Ruminants Before and After Rumen Incubation.” 2020. Thesis, University of Saskatchewan. Accessed April 15, 2021. http://hdl.handle.net/10388/12900.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Yan, Ming. “Interactive Association Between Molecular Structure Spectral Profiles and Nutrient Utilization and Availability of Leaf, Stem, Pods, and Whole Plant Faba Bean Forage in Ruminants Before and After Rumen Incubation.” 2020. Web. 15 Apr 2021.

Vancouver:

Yan M. Interactive Association Between Molecular Structure Spectral Profiles and Nutrient Utilization and Availability of Leaf, Stem, Pods, and Whole Plant Faba Bean Forage in Ruminants Before and After Rumen Incubation. [Internet] [Thesis]. University of Saskatchewan; 2020. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10388/12900.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Yan M. Interactive Association Between Molecular Structure Spectral Profiles and Nutrient Utilization and Availability of Leaf, Stem, Pods, and Whole Plant Faba Bean Forage in Ruminants Before and After Rumen Incubation. [Thesis]. University of Saskatchewan; 2020. Available from: http://hdl.handle.net/10388/12900

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Notre Dame

9. Clark R. Casarella. Lifetime Measurements and the Feasibility of Vibrational Phonon Configurations in Deformed Rare-Earth Nuclei</h1>.

Degree: Physics, 2017, University of Notre Dame

URL: https://curate.nd.edu/show/mg74qj7554s

► Historically, low-lying excitations in deformed nuclei have presented unique challenges in the context of nuclear structure. Early formulations of a geometric model surmise that… (more)

Subjects/Keywords: Nuclear Physics; Nuclear Structure; Deformed Nuclei; Vibrational Phenomena; Lifetime Measurements; Data Analysis

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Casarella, C. R. (2017). Lifetime Measurements and the Feasibility of Vibrational Phonon Configurations in Deformed Rare-Earth Nuclei</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/mg74qj7554s

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Casarella, Clark R.. “Lifetime Measurements and the Feasibility of Vibrational Phonon Configurations in Deformed Rare-Earth Nuclei</h1>.” 2017. Thesis, University of Notre Dame. Accessed April 15, 2021. https://curate.nd.edu/show/mg74qj7554s.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Casarella, Clark R.. “Lifetime Measurements and the Feasibility of Vibrational Phonon Configurations in Deformed Rare-Earth Nuclei</h1>.” 2017. Web. 15 Apr 2021.

Vancouver:

Casarella CR. Lifetime Measurements and the Feasibility of Vibrational Phonon Configurations in Deformed Rare-Earth Nuclei</h1>. [Internet] [Thesis]. University of Notre Dame; 2017. [cited 2021 Apr 15]. Available from: https://curate.nd.edu/show/mg74qj7554s.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Casarella CR. Lifetime Measurements and the Feasibility of Vibrational Phonon Configurations in Deformed Rare-Earth Nuclei</h1>. [Thesis]. University of Notre Dame; 2017. Available from: https://curate.nd.edu/show/mg74qj7554s

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Georgia Tech

10. Sahm, David Karl. The classical mechanics of mode-mode energy transfer in polyatomic molecules.

Degree: PhD, Physics, 1990, Georgia Tech

URL: http://hdl.handle.net/1853/29997

Subjects/Keywords: Molecular structure; Vibrational spectra; Statistical mechanics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Sahm, D. K. (1990). The classical mechanics of mode-mode energy transfer in polyatomic molecules. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/29997

Chicago Manual of Style (16^th Edition):

Sahm, David Karl. “The classical mechanics of mode-mode energy transfer in polyatomic molecules.” 1990. Doctoral Dissertation, Georgia Tech. Accessed April 15, 2021. http://hdl.handle.net/1853/29997.

MLA Handbook (7^th Edition):

Sahm, David Karl. “The classical mechanics of mode-mode energy transfer in polyatomic molecules.” 1990. Web. 15 Apr 2021.

Vancouver:

Sahm DK. The classical mechanics of mode-mode energy transfer in polyatomic molecules. [Internet] [Doctoral dissertation]. Georgia Tech; 1990. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/1853/29997.

Council of Science Editors:

Sahm DK. The classical mechanics of mode-mode energy transfer in polyatomic molecules. [Doctoral Dissertation]. Georgia Tech; 1990. Available from: http://hdl.handle.net/1853/29997

The Ohio State University

11. Carpenter, Robert Francis. A computation of the force constants of thiophene.

Degree: PhD, Graduate School, 1963, The Ohio State University

URL: http://rave.ohiolink.edu/etdc/view?acc_num=osu1486553441672171

Subjects/Keywords: Physics; Molecular structure; Vibrational spectra; Thiophenes

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APA (6^th Edition):

Carpenter, R. F. (1963). A computation of the force constants of thiophene. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1486553441672171

Chicago Manual of Style (16^th Edition):

Carpenter, Robert Francis. “A computation of the force constants of thiophene.” 1963. Doctoral Dissertation, The Ohio State University. Accessed April 15, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu1486553441672171.

MLA Handbook (7^th Edition):

Carpenter, Robert Francis. “A computation of the force constants of thiophene.” 1963. Web. 15 Apr 2021.

Vancouver:

Carpenter RF. A computation of the force constants of thiophene. [Internet] [Doctoral dissertation]. The Ohio State University; 1963. [cited 2021 Apr 15]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1486553441672171.

Council of Science Editors:

Carpenter RF. A computation of the force constants of thiophene. [Doctoral Dissertation]. The Ohio State University; 1963. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1486553441672171

University of Manchester

12. Mcavan, Bethan. Biotherapeutic Structural Investigations of Formulation Parameters Using Vibrational Spectroscopy.

Degree: 2019, University of Manchester

URL: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:322558

► Monoclonal antibodies (mAbs) are now the most common protein therapeutics on the market. The therapeutic properties of mAbs originate from their inherent ability to specifically… (more)

▼ Monoclonal antibodies (mAbs) are now the most common protein therapeutics on the market. The therapeutic properties of mAbs originate from their inherent ability to specifically bind to a chosen target and the subsequent stimulation of effector functions as result of mAb glycosylation. Therefore mAbs are able to act as drug delivery systems, inhibitors or activators. Protein therapeutic characterisation possesses inherent analytical difficulties as mAbs are complex structures made up of multiple domains. The higher order structure of mAbs is essential for their specificity for targeted treatments. During the production of mAbs, the bioformulation process can induce structural perturbations that we separate into two main categories: Post-translational modifications (PTMs) and degradation. The most common PTMs are oxidation, deamidation and glycation. Degradation of mAbs covers general loss of structure through aggregation and fragmentation. Due to the wide variation and number of possible modifications to mAbs, monitoring, identification and quantification is difficult. Current analytical methods are dependent on sampling, are often destructive, and require time and expertise. Vibrational spectroscopic methods have been highlighted as possible analytical methods to overcome previous shortcomings. In particular, Raman spectroscopy has the potential to be developed into an in-line analytical tool due to being minimally invasive, non-destructive, information rich and rapid. Raman and FTIR are already utilised for in situ monitoring of pharmaceutical manufacturing, such as small molecules, but have not yet been extended into the quality control of mAbs. In this thesis we use a range of conditions to force the degradation and increase the PTM levels of three of the most common types of mAbs: IgG1, Fab and IgG4. We use circular dichroism (CD), peptide mapping, and size exclusion chromatography (SEC) to quantify and study the structural implications of the PTMs and degradation, and compare these to the information gained from Raman spectroscopy. Bioformulation parameters probed include: agitation, pH, temperature, sugar excipients, chemical stressors and UV light. Primarily, we explore the sensitivity of Raman spectroscopy to detect, quantify and provide a structural insight into the modifications. Additionally, we study the aggregation of mAbs to investigate the structural consequences on the protein, as well as identify spectral markers that could be used to monitor aggregation. Advisors/Committee Members: DOIG, ANDREW AJ, GOODACRE, ROY R, Warwicker, Jim, Doig, Andrew, Goodacre, Roy.

Subjects/Keywords: Raman Spectroscopy; Therapeutic antibodies; PAT; Protein Structure; Vibrational Spectroscopy; FTIR; Stability; Monitoring; Protein Characterisation

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Mcavan, B. (2019). Biotherapeutic Structural Investigations of Formulation Parameters Using Vibrational Spectroscopy. (Doctoral Dissertation). University of Manchester. Retrieved from http://www.manchester.ac.uk/escholar/uk-ac-man-scw:322558

Chicago Manual of Style (16^th Edition):

Mcavan, Bethan. “Biotherapeutic Structural Investigations of Formulation Parameters Using Vibrational Spectroscopy.” 2019. Doctoral Dissertation, University of Manchester. Accessed April 15, 2021. http://www.manchester.ac.uk/escholar/uk-ac-man-scw:322558.

MLA Handbook (7^th Edition):

Mcavan, Bethan. “Biotherapeutic Structural Investigations of Formulation Parameters Using Vibrational Spectroscopy.” 2019. Web. 15 Apr 2021.

Vancouver:

Mcavan B. Biotherapeutic Structural Investigations of Formulation Parameters Using Vibrational Spectroscopy. [Internet] [Doctoral dissertation]. University of Manchester; 2019. [cited 2021 Apr 15]. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:322558.

Council of Science Editors:

Mcavan B. Biotherapeutic Structural Investigations of Formulation Parameters Using Vibrational Spectroscopy. [Doctoral Dissertation]. University of Manchester; 2019. Available from: http://www.manchester.ac.uk/escholar/uk-ac-man-scw:322558

University of Manchester

13. Mcavan, Bethan. Biotherapeutic structural investigations of formulation parameters using vibrational spectroscopy.

Degree: PhD, 2019, University of Manchester

URL: https://www.research.manchester.ac.uk/portal/en/theses/biotherapeutic-structural-investigations-of-formulation-parameters-using-vibrational-spectroscopy(fee1b7e0-82ee-4c05-a7c7-e5e7676e0fa5).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.820084

► Monoclonal antibodies (mAbs) are now the most common protein therapeutics on the market. The therapeutic properties of mAbs originate from their inherent ability to specifically… (more)

▼ Monoclonal antibodies (mAbs) are now the most common protein therapeutics on the market. The therapeutic properties of mAbs originate from their inherent ability to specifically bind to a chosen target and the subsequent stimulation of effector functions as result of mAb glycosylation. Therefore mAbs are able to act as drug delivery systems, inhibitors or activators. Protein therapeutic characterisation possesses inherent analytical difficulties as mAbs are complex structures made up of multiple domains. The higher order structure of mAbs is essential for their specificity for targeted treatments. During the production of mAbs, the bioformulation process can induce structural perturbations that we separate into two main categories: Post-translational modifications (PTMs) and degradation. The most common PTMs are oxidation, deamidation and glycation. Degradation of mAbs covers general loss of structure through aggregation and fragmentation. Due to the wide variation and number of possible modifications to mAbs, monitoring, identification and quantification is difficult. Current analytical methods are dependent on sampling, are often destructive, and require time and expertise. Vibrational spectroscopic methods have been highlighted as possible analytical methods to overcome previous shortcomings. In particular, Raman spectroscopy has the potential to be developed into an in-line analytical tool due to being minimally invasive, non-destructive, information rich and rapid. Raman and FTIR are already utilised for in situ monitoring of pharmaceutical manufacturing, such as small molecules, but have not yet been extended into the quality control of mAbs. In this thesis we use a range of conditions to force the degradation and increase the PTM levels of three of the most common types of mAbs: IgG1, Fab and IgG4. We use circular dichroism (CD), peptide mapping, and size exclusion chromatography (SEC) to quantify and study the structural implications of the PTMs and degradation, and compare these to the information gained from Raman spectroscopy. Bioformulation parameters probed include: agitation, pH, temperature, sugar excipients, chemical stressors and UV light. Primarily, we explore the sensitivity of Raman spectroscopy to detect, quantify and provide a structural insight into the modifications. Additionally, we study the aggregation of mAbs to investigate the structural consequences on the protein, as well as identify spectral markers that could be used to monitor aggregation.

Subjects/Keywords: Protein Characterisation; Monitoring; Stability; FTIR; Protein Structure; PAT; Therapeutic antibodies; Raman Spectroscopy; Vibrational Spectroscopy

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Mcavan, B. (2019). Biotherapeutic structural investigations of formulation parameters using vibrational spectroscopy. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/biotherapeutic-structural-investigations-of-formulation-parameters-using-vibrational-spectroscopy(fee1b7e0-82ee-4c05-a7c7-e5e7676e0fa5).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.820084

Chicago Manual of Style (16^th Edition):

Mcavan, Bethan. “Biotherapeutic structural investigations of formulation parameters using vibrational spectroscopy.” 2019. Doctoral Dissertation, University of Manchester. Accessed April 15, 2021. https://www.research.manchester.ac.uk/portal/en/theses/biotherapeutic-structural-investigations-of-formulation-parameters-using-vibrational-spectroscopy(fee1b7e0-82ee-4c05-a7c7-e5e7676e0fa5).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.820084.

MLA Handbook (7^th Edition):

Mcavan, Bethan. “Biotherapeutic structural investigations of formulation parameters using vibrational spectroscopy.” 2019. Web. 15 Apr 2021.

Vancouver:

Mcavan B. Biotherapeutic structural investigations of formulation parameters using vibrational spectroscopy. [Internet] [Doctoral dissertation]. University of Manchester; 2019. [cited 2021 Apr 15]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/biotherapeutic-structural-investigations-of-formulation-parameters-using-vibrational-spectroscopy(fee1b7e0-82ee-4c05-a7c7-e5e7676e0fa5).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.820084.

Council of Science Editors:

Mcavan B. Biotherapeutic structural investigations of formulation parameters using vibrational spectroscopy. [Doctoral Dissertation]. University of Manchester; 2019. Available from: https://www.research.manchester.ac.uk/portal/en/theses/biotherapeutic-structural-investigations-of-formulation-parameters-using-vibrational-spectroscopy(fee1b7e0-82ee-4c05-a7c7-e5e7676e0fa5).html ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.820084

14. Castro Teixeira Freitas, Vânia Patricia. Matériaux hybrides organiques-inorganiques la photonique : Organic-inorganic hybrids for green photonics : solid state lighting applications.

Degree: Docteur es, Physique, 2016, Montpellier; Universidade de Aveiro (Portugal)

URL: http://www.theses.fr/2016MONTT305

►

Ce travail a pour objet de synthétiser de nouveaux matériaux hybrides organiques-inorganiques, de types silsesquioxanes pontants. La structure locale et les propriétés de luminescence sont… (more)

▼

Ce travail a pour objet de synthétiser de nouveaux matériaux hybrides organiques-inorganiques, de types silsesquioxanes pontants. La structure locale et les propriétés de luminescence sont caractérisées en vue d’applications potentielles dans le domaine de la photonique durable comme les concentrateurs solaires.Dans ce contexte, trois familles distinctes de matériaux sont synthétisées, basées sur six précurseurs pouvant s’auto-assembler à travers des liaisons hydrogènes et dont les parties sililées peuvent être poly-condensées lors de la réaction sol-gel. Ces précurseurs diffèrent par leur sous structure organique i.e. 1) structure linéaire où la partie organique est basée sur le groupement malonamide (P2-m et P4-m); 2) structure linéaire dans laquelle un aromatique sépare deux groupements amide et/ou thioamide (P(UU), P(UT) and P(TT)) et 3) une structure à trois embranchements dont la partie organique est basée sur des groupements amides (t-UPTES (5000)).Les deux hybrides organiques inorganiques (M2-m et M4-m) résultant de l’hydrolyse condensation des précurseurs P2-m et P4-m sont synthétisés en présence de lanthanides. On étudie l’impact de la présence d’un ou deux groupes malonamides sur la structure locale et les propriétés de photoluminescence.Les hybrides organiques-inorganiques (H(UU), H(UT) and H(TT)) sont obtenus par hydrolyse condensation des précurseurs des précurseurs (P(UU), P(UT) and P(TT)). Des composés organiques modèles des trois sous structurels organiques sont également synthétisés. L’impact de la substitution du groupement urée par le groupement thio-urée sur la structure locale des modèles et des hybrides est étudié par spectroscopie vibrationnelle. Les mécanismes de compressions et les propriétés optiques des matériaux sont ensuite analysés à la lumière des différents types de liaisons hydrogènes (urée-urée, urée-thio-urée et thio-urée – thio-urée) mises en évidence dans ces composés.es hybrides basés sur les précurseurs t-UPTES(5000) sont synthétisés selon différentes stratégies. En changeant la concentration de HCl et d’eau ou en effectuant la synthèse dans un environnement contrôlé, on montre une amélioration des propriétés optiques de ce système, en particulier, le rendement quantique absolu et le coefficient d’absorption. De plus, les mécanismes de recombinaison responsables de l’émission sont étudiés à travers la comparaison entre les propriétés de luminescence des modèles organiques et inorganiques.Finalement, de par leur affinité pour les ions lanthanides les précurseurs P2-m and P4-m ont été dopés par des ions Eu3+. La structure locale des hybrides correspondants montre une coordination entre l’hybride et l’hôte. Grâce à un rendement quantique de luminescence très élevé pour ces matériaux, des concentrateurs solaires luminescents peuvent être développés présentant un maximum de rendement quantique absolu de 0.60+/-0.06 et un rendement de conversion optique de 12.3% dans la région spectrale (300-380 nm).

The present work aims to synthesize new organic-inorganic hybrid materials, bridge…

Advisors/Committee Members: Bantignies, Jean-Louis (thesis director), Le Parc, Rozenn (thesis director).

Subjects/Keywords: Hybrides organiques-Inorganiques; Photoluminescence; Lanthanide; Structure; Spectroscopies vibrationelles; Interactions intermoléculaires; Organic-Inorganic hybrids; Photoluminescence; Lanthanide; Structure; Vibrational spectroscopy; Intermolecular interaction

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Castro Teixeira Freitas, V. P. (2016). Matériaux hybrides organiques-inorganiques la photonique : Organic-inorganic hybrids for green photonics : solid state lighting applications. (Doctoral Dissertation). Montpellier; Universidade de Aveiro (Portugal). Retrieved from http://www.theses.fr/2016MONTT305

Chicago Manual of Style (16^th Edition):

Castro Teixeira Freitas, Vânia Patricia. “Matériaux hybrides organiques-inorganiques la photonique : Organic-inorganic hybrids for green photonics : solid state lighting applications.” 2016. Doctoral Dissertation, Montpellier; Universidade de Aveiro (Portugal). Accessed April 15, 2021. http://www.theses.fr/2016MONTT305.

MLA Handbook (7^th Edition):

Castro Teixeira Freitas, Vânia Patricia. “Matériaux hybrides organiques-inorganiques la photonique : Organic-inorganic hybrids for green photonics : solid state lighting applications.” 2016. Web. 15 Apr 2021.

Vancouver:

Castro Teixeira Freitas VP. Matériaux hybrides organiques-inorganiques la photonique : Organic-inorganic hybrids for green photonics : solid state lighting applications. [Internet] [Doctoral dissertation]. Montpellier; Universidade de Aveiro (Portugal); 2016. [cited 2021 Apr 15]. Available from: http://www.theses.fr/2016MONTT305.

Council of Science Editors:

Castro Teixeira Freitas VP. Matériaux hybrides organiques-inorganiques la photonique : Organic-inorganic hybrids for green photonics : solid state lighting applications. [Doctoral Dissertation]. Montpellier; Universidade de Aveiro (Portugal); 2016. Available from: http://www.theses.fr/2016MONTT305

University of Alberta

15. Wong, Stephanie Y Y. Ab initio Semiclassical Initial Value Representation: Development of New Methods.

Degree: PhD, Department of Chemistry, 2013, University of Alberta

URL: https://era.library.ualberta.ca/files/3484zk780

► Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical)… (more)

Subjects/Keywords: ab initio; molecular dynamics; quantum dynamics; SC-IVR; photochemistry; vibrational states; electronic structure; vibrational energies; semiclassical initial value representation; classical mechanics; direct dynamics; semiclassical dynamics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Wong, S. Y. Y. (2013). Ab initio Semiclassical Initial Value Representation: Development of New Methods. (Doctoral Dissertation). University of Alberta. Retrieved from https://era.library.ualberta.ca/files/3484zk780

Chicago Manual of Style (16^th Edition):

Wong, Stephanie Y Y. “Ab initio Semiclassical Initial Value Representation: Development of New Methods.” 2013. Doctoral Dissertation, University of Alberta. Accessed April 15, 2021. https://era.library.ualberta.ca/files/3484zk780.

MLA Handbook (7^th Edition):

Wong, Stephanie Y Y. “Ab initio Semiclassical Initial Value Representation: Development of New Methods.” 2013. Web. 15 Apr 2021.

Vancouver:

Wong SYY. Ab initio Semiclassical Initial Value Representation: Development of New Methods. [Internet] [Doctoral dissertation]. University of Alberta; 2013. [cited 2021 Apr 15]. Available from: https://era.library.ualberta.ca/files/3484zk780.

Council of Science Editors:

Wong SYY. Ab initio Semiclassical Initial Value Representation: Development of New Methods. [Doctoral Dissertation]. University of Alberta; 2013. Available from: https://era.library.ualberta.ca/files/3484zk780

16. Myers, John N. Developing Metrology for Nondestructive Characterization of Buried Polymer Interfaces in Situ.

Degree: PhD, Chemistry, 2016, University of Michigan

URL: http://hdl.handle.net/2027.42/133179

► Polymers are widely used in modern microelectronics as adhesives, organic substrates, chip passivation layers, insulating dielectric materials, and photoresists in microlithography. The interfacial structures of… (more)

▼ Polymers are widely used in modern microelectronics as adhesives, organic substrates, chip passivation layers, insulating dielectric materials, and photoresists in microlithography. The interfacial structures of polymer materials determine the interfacial properties of the materials. Weak adhesion or delamination at interfaces involving polymer materials can lead to failure of microelectronic devices. Therefore, it is important to investigate the molecular structures of such interfaces. However, it is difficult to study molecular structures of buried interfaces due to a lack of appropriate analytical techniques. This dissertation presents the development of the nonlinear optical technique sum frequency generation (SFG) vibrational spectroscopy into a metrology tool for nondestructive characterization of molecular structures at buried polymer interfaces in microelectronic packages in situ and the elucidation of relationships between buried molecular structures and interfacial properties such as adhesion strength. Buried polymer/epoxy, copper/epoxy, and silicon/organosilicate dielectric interfaces were investigated. SFG was used to directly probe molecular structures at buried adhesive interface in situ. Plasma treatment of polymer surfaces was found to alter the molecular structure at corresponding buried interfaces prepared using the plasma treated surfaces. Hygrothermal aging treatment was found to influence hydrophobic polymer/polymer interfaces less than hydrophilic interfaces, showing that hydrophobic materials can better resist delamination during qualification testing in high humidity environments. Copper/epoxy interfaces were found to delaminate near, but not exactly at, the metal/polymer interface and silane adhesion promoters were found to modify the interfacial region near the copper surface which suggests that the interfacial layer near copper needs to be modified to improve adhesion. Quantitative data analysis methodology was developed to simultaneously characterize the surface and buried interface of silicon-supported thin low-k polymer films nondestructively before and after microelectronic processing steps which provided a molecular level understanding of the effects of the processing. The general nature of the methodology enables it to be directly utilized to elucidate structure-property relationships at buried interfaces by correlating interfacial structures to interfacial properties. Structure-property relationships elucidated using this methodology can be used to guide the rational engineering of buried polymer interfaces with optimized properties in many practical applications such as polymer composites, optical fibers, paints, and anticorrosion coatings. Advisors/Committee Members: Chen, Zhan (committee member), Guo, L Jay (committee member), Kennedy, Robert T. (committee member), Biteen, Julie Suzanne (committee member).

Subjects/Keywords: molecular structure, vibrational spectroscopy; Chemistry; Science

…amplitude of the vibrational mode q. To obtain interfacial molecular structure information about… …structure of the low-k material PMSQ used in this study… …pSiCOH structure for different input laser angles. (b) Experimental and simulated ppp… …SFG spectrum acquired from the structure in film (a) for the input angles of the… …molecular structures at buried interfaces. Structure-property relationships at buried polymer…

11 more images…

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Myers, J. N. (2016). Developing Metrology for Nondestructive Characterization of Buried Polymer Interfaces in Situ. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/133179

Chicago Manual of Style (16^th Edition):

Myers, John N. “Developing Metrology for Nondestructive Characterization of Buried Polymer Interfaces in Situ.” 2016. Doctoral Dissertation, University of Michigan. Accessed April 15, 2021. http://hdl.handle.net/2027.42/133179.

MLA Handbook (7^th Edition):

Myers, John N. “Developing Metrology for Nondestructive Characterization of Buried Polymer Interfaces in Situ.” 2016. Web. 15 Apr 2021.

Vancouver:

Myers JN. Developing Metrology for Nondestructive Characterization of Buried Polymer Interfaces in Situ. [Internet] [Doctoral dissertation]. University of Michigan; 2016. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2027.42/133179.

Council of Science Editors:

Myers JN. Developing Metrology for Nondestructive Characterization of Buried Polymer Interfaces in Situ. [Doctoral Dissertation]. University of Michigan; 2016. Available from: http://hdl.handle.net/2027.42/133179

17. Elgte Elmin Borges de Paula. Síntese e Caracterização Espectroscópica de Complexos de Co(II), Ni(II) e Cu(II) Envolvendo Espécies Oxocarbônicas e Ligantes Nitrogenados Derivados Piridínicos.

Degree: 2009, Universidade Federal de Juiz de Fora

URL: http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=650

► Este trabalho consiste na síntese e caracterização de complexos inéditos envolvendo as espécies oxocarbônicas ácido esquárico e croconato, o pseudo-oxocarbono croconato violeta, bem como os… (more)

▼ Este trabalho consiste na síntese e caracterização de complexos inéditos envolvendo as espécies oxocarbônicas ácido esquárico e croconato, o pseudo-oxocarbono croconato violeta, bem como os ligantes nitrogenados derivados piridínicos 4,4-dimetil-2,2-bipiridina (MBP), 1,3-bis(4-piridil)propano (BPP) e 2,3,5,6-tetraquis(α-piridil)pirazina (TPP) e os sítios metálicos de Co(II), Ni(II) e Cu(II). Adicionalmente realizou-se sínteses envolvendo o sítio metálico de Mn(II). Utilizou-se diversas técnicas analíticas e espectroscópicas para a caracterização dos compostos sintetizados, tais como, análise elementar (CHN), análise térmica (TG/DTA) e espectroscopia vibracional (IV e Raman). Foram obtidos seis complexos envolvendo a espécie esquarato, dos quais três contêm o ligante 4,4-dimetil-2,2-bipiridina (MBP), denominados: [Co(MBP)2(C4O4)] (1), [Ni(MBP)3](C4O4).3H2O (2) e {[Cu2(MBP)2(C4O4)2(H2O)4]}n (3) e três o ligante 2,3,5,6-tetraquis(α-piridil)pirazina (TPP): [Co2(TPP)(C4O4)2(H2O)2)]2H2O (4), [Ni2(TPP)(C4O4)(H2O)2Cl2]7H2O (5) e [Cu2(TPP) (H2O)2Cl2)] (C4O4)2H2O (6). Os complexos (2), (3) e (6) tiveram suas estruturas determinadas por difração de raios X de monocristal. O composto (3) apresentou-se como um polímero de coordenação que se estende em uma dimensão através do ligante esquarato, coordenado em ponte entre dois sítios de Cu(II) pelo modo -1,2-bis(monodentado). O referido ligante oxocarbônico apresentou-se nos compostos (2) e (6) como contra-íon. As sínteses envolvendo a espécie oxocarbônica croconato de potássio levaram à obtenção de sete compostos inéditos denominados: {[Co(MBP)2(NO3)]2+.[Co(C5O5)2(H2O)4]2-} .6H2O (7), [Ni(MBP)2(C5O5)] (8), [Cu(MBP)(C5O5)(H2O)] (9), {[Mn2(BPP)2(C5O5)2(H2O)4].3H2O}n (10), {[Co2(BPP)2(C5O5)2(H2O)4].2H2O}n (11), {[Ni2(BPP)3(C5O5)2(H2O)4].5H2O}n (12) e {[Cu(BPP)(C5O5)(H2O)3]}n (13), em que MBP consiste no ligante nitrogenado 4,4-dimetil-2,2-bipiridina e BPP no 1,3-bis(4-piridil)propano. Os compostos (7), (8) e (10) tiveram suas estruturas determinadas por difração de raios X de monocristal. O complexo (7) apresentou-se dinuclear, sendo constituído por uma porção catiônica e outra aniônica que apresenta dois íons croconato coordenados pelo modo monodentado, enquanto que (8) é mononuclear com o diânion croconato coordenado ao Ni(II) pelo modo 1,2-bidentado, tais complexos apresentaram arranjos supramoleculares, sendo que em (7) a presença de interações de hidrogênio estendem o arranjo em duas dimensões e em (8) interações do tipo empacotamento π estende o arranjo supramolecular em uma dimensão. O composto (10) apresentou-se como um polímero de coordenação bidimensional em que tanto o ligante nitrogenado BPP, numa conformação TG (trans-gauche), quanto um dos diânions croconato, apresentaram-se coordenados em ponte entre dois sítios metálicos de Mn(II). Tal rede polimérica apresenta caminhos fechados cuja topologia estrutural é (6,3). O referido polímero apresenta dois íons croconato com modos de coordenação distintos, um deles se coordena ao sítio de Mn(II) pelo modo… Advisors/Committee Members: Luiz Fernando Cappa de Oliveira, Flávia Cavalieri Machado, Lorenzo do Canto Visentin.

Subjects/Keywords: QUIMICA; Oxocarbonos; Espectroscopia Vibracional; Estrutura Cristalina; Polímeros de Coordenação; Química Supramolecular; Supramolecular Chemistry; Coordination Polymers; Crystal Structure; Vibrational Spectroscopy; Oxocarbons

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Paula, E. E. B. d. (2009). Síntese e Caracterização Espectroscópica de Complexos de Co(II), Ni(II) e Cu(II) Envolvendo Espécies Oxocarbônicas e Ligantes Nitrogenados Derivados Piridínicos. (Thesis). Universidade Federal de Juiz de Fora. Retrieved from http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=650

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Paula, Elgte Elmin Borges de. “Síntese e Caracterização Espectroscópica de Complexos de Co(II), Ni(II) e Cu(II) Envolvendo Espécies Oxocarbônicas e Ligantes Nitrogenados Derivados Piridínicos.” 2009. Thesis, Universidade Federal de Juiz de Fora. Accessed April 15, 2021. http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=650.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Paula, Elgte Elmin Borges de. “Síntese e Caracterização Espectroscópica de Complexos de Co(II), Ni(II) e Cu(II) Envolvendo Espécies Oxocarbônicas e Ligantes Nitrogenados Derivados Piridínicos.” 2009. Web. 15 Apr 2021.

Vancouver:

Paula EEBd. Síntese e Caracterização Espectroscópica de Complexos de Co(II), Ni(II) e Cu(II) Envolvendo Espécies Oxocarbônicas e Ligantes Nitrogenados Derivados Piridínicos. [Internet] [Thesis]. Universidade Federal de Juiz de Fora; 2009. [cited 2021 Apr 15]. Available from: http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=650.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Paula EEBd. Síntese e Caracterização Espectroscópica de Complexos de Co(II), Ni(II) e Cu(II) Envolvendo Espécies Oxocarbônicas e Ligantes Nitrogenados Derivados Piridínicos. [Thesis]. Universidade Federal de Juiz de Fora; 2009. Available from: http://www.bdtd.ufjf.br/tde_busca/arquivo.php?codArquivo=650

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Penn State University

18. Luo, Jiawei. Understanding shear-induced hydrolysis reactions on soda lime silica glass surface.

Degree: 2018, Penn State University

URL: https://submit-etda.libraries.psu.edu/catalog/15252jzl221

► Soda lime silica (SLS) glass is the most widely used glass materials in terms of mass in windows, glass bottles & containers, etc. One of… (more)

▼ Soda lime silica (SLS) glass is the most widely used glass materials in terms of mass in windows, glass bottles & containers, etc. One of the biggest challenge for SLS glass is its brittleness or prone to be damaged at ambient conditions. One important reason is that cracks propagation on SLS glass surface can be significantly accelerated by tensile stress induced corrosion reactions of amorphous silicate network, which breaks the Si-O-Si bonds to form two silanol groups, known as stress corrosion effect. It has also been found that stress corrosion reactions are faster with the increase of relative humidity (RH). The propagation of cracks will eventually lead to the failure of SLS glass. However, very little is known on the reactions between glass and water in the environment induced by interfacial shear, which results in the removal of SLS glass. Recently, it has been found that SLS glass shows unique response to interfacial shear in humid conditions through a ball-on-flat wear test. For most of the commercial flat glasses, including silica, borosilicate glasses, boroaluminosilicate glasses and aluminosilicate glasses, the amount of wear will increase as the humidity level increases. Only SLS glass shows wear resistance at high relative humidity. It is found that shear-induced hydrolysis reactions take place on SLS glass surface for medium and low RH conditions. Then this shear-induced hydrolysis reaction must be “suppressed” or have similar reaction rates of its reverse reactions (condensation of silanols) at high RH. One hypothesis is that Na+/H+ + H2O exchange could take place at high RH, which creates surface residual compressive stress at the meantime. Compressive stress which could lower the effective tensile stress on glass surface, is believed to stabilize or hinder the propagation of cracks. Then the amount of wear could also be lowered if the applied stress is not large enough to induce hydrolysis reactions. To test this hypothesis and explore the factors that govern the shear-induced reactions on SLS glass surface, effects of different structural units, surface mechanical properties and compressive stress, Na+/H+ + H2O exchange are investigated in this dissertation. It should be noted that these factors cannot be easily isolated. Therefore, multiple different treatments need to be performed to modify the surface chemical structures of SLS glass. These surface treatments include hydrothermal reactions, leaching in acid solution, thermal poling in controlled environment, ion-exchange with KNO3. The governing factors are determined through correlating the changes in surface chemical structure, mechanical properties with the wear behavior. It is found that surface mechanical properties, compressive stress and alteration layers created by Na+/H+ + H2O exchange are not responsible for SLS glass’s unique wear behavior at high RH. While no specific mechanism has been identified, mobile Na+ cations and silicate network structure are suggested to be the dominating factors. To better understand the amorphous… Advisors/Committee Members: Seong Han Kim, Dissertation Advisor/Co-Advisor, Seong Han Kim, Committee Chair/Co-Chair, Kristen Ann Fichthorn, Committee Member, Manish Kumar, Committee Member, Carlo G. Pantano, Outside Member.

Subjects/Keywords: Soda lime silica glass; surface structure of glass; surface mechanical properties; shear-induced hydrolysis reactions; vibrational spectroscopy; wear behavior; surface chemistry

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APA (6^th Edition):

Luo, J. (2018). Understanding shear-induced hydrolysis reactions on soda lime silica glass surface. (Thesis). Penn State University. Retrieved from https://submit-etda.libraries.psu.edu/catalog/15252jzl221

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Luo, Jiawei. “Understanding shear-induced hydrolysis reactions on soda lime silica glass surface.” 2018. Thesis, Penn State University. Accessed April 15, 2021. https://submit-etda.libraries.psu.edu/catalog/15252jzl221.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Luo, Jiawei. “Understanding shear-induced hydrolysis reactions on soda lime silica glass surface.” 2018. Web. 15 Apr 2021.

Vancouver:

Luo J. Understanding shear-induced hydrolysis reactions on soda lime silica glass surface. [Internet] [Thesis]. Penn State University; 2018. [cited 2021 Apr 15]. Available from: https://submit-etda.libraries.psu.edu/catalog/15252jzl221.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Luo J. Understanding shear-induced hydrolysis reactions on soda lime silica glass surface. [Thesis]. Penn State University; 2018. Available from: https://submit-etda.libraries.psu.edu/catalog/15252jzl221

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Freie Universität Berlin

19. Spiekermann, Georg. Berechnung einiger Eigenschaften von SiO2-haltigen wässrigen Fluiden und Gläsern auf atomarer Ebene.

Degree: 2012, Freie Universität Berlin

URL: http://dx.doi.org/10.17169/refubium-5010

► Ungeordnete silikatische Materialien kommen in der Natur vor in Form von Schmelzen und Gläsern sowie als Silikatspezies in wässriger Lösung. Diese Materialien sind von großer… (more)

Subjects/Keywords: ab initio modeling; silica; SiO2; silicate glasses; vibrational properties; atomic structure; Raman spectroscopy; 500 Naturwissenschaften und Mathematik::540 Chemie

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APA (6^th Edition):

Spiekermann, G. (2012). Berechnung einiger Eigenschaften von SiO2-haltigen wässrigen Fluiden und Gläsern auf atomarer Ebene. (Thesis). Freie Universität Berlin. Retrieved from http://dx.doi.org/10.17169/refubium-5010

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Spiekermann, Georg. “Berechnung einiger Eigenschaften von SiO2-haltigen wässrigen Fluiden und Gläsern auf atomarer Ebene.” 2012. Thesis, Freie Universität Berlin. Accessed April 15, 2021. http://dx.doi.org/10.17169/refubium-5010.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Spiekermann, Georg. “Berechnung einiger Eigenschaften von SiO2-haltigen wässrigen Fluiden und Gläsern auf atomarer Ebene.” 2012. Web. 15 Apr 2021.

Vancouver:

Spiekermann G. Berechnung einiger Eigenschaften von SiO2-haltigen wässrigen Fluiden und Gläsern auf atomarer Ebene. [Internet] [Thesis]. Freie Universität Berlin; 2012. [cited 2021 Apr 15]. Available from: http://dx.doi.org/10.17169/refubium-5010.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Spiekermann G. Berechnung einiger Eigenschaften von SiO2-haltigen wässrigen Fluiden und Gläsern auf atomarer Ebene. [Thesis]. Freie Universität Berlin; 2012. Available from: http://dx.doi.org/10.17169/refubium-5010

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Gothenburg / Göteborgs Universitet

20. Yatsyna, Vasyl. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy.

Degree: 2019, University of Gothenburg / Göteborgs Universitet

URL: http://hdl.handle.net/2077/58138

► Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure.… (more)

▼ Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure. In this respect, isolated biomolecules, despite being outside of their natural environment, are perfect model systems for in-depth studies of various fundamental interactions that govern the formation of biomolecular structure. This thesis focuses on structure elucidation of isolated molecules of biological importance, with special emphasis on the development of novel infrared (IR) laser spectroscopic tools. The first part of the thesis applies far-IR spectroscopy, which excites low-frequency molecular vibrations in the IR light wavelength range of λ > 12 µm. The far-IR range provides valuable structural information complementing the well-established mid-IR (λ = 2.5 - 12 µm) spectroscopic analysis. However, routine application of far-IR spectroscopy to biomolecular structure elucidation is complicated by the limited knowledge of structure-specific far-IR spectral features, as well as poor performance of conventional theoretical approaches for the treatment of delocalized and anharmonic far-IR vibrational modes. In the attempt to fill these knowledge gaps, we applied far-IR spectroscopy to small, aromatic molecules of biological importance, which have a relatively low number of vibrational modes in the far-IR and are amenable to highly-accurate quantum-chemical calculations and detailed vibrational assignment. Isomer- and conformer-specific far-IR features of cold isolated aminophenol and methylacetanilide molecules were obtained with IR-UV ion-dip spectroscopy and assigned with the help of quantum chemical calculations. The observed far-IR transitions associated with deformation of the peptide link, an important structural unit in proteins, were found to be highly sensitive to the peptide link planarity, trans/cis configuration, and hydrogen bonding. The powerful conformer-selective IR-UV ion-dip spectroscopy technique applied in the first part of the thesis is unfortunately restricted to molecules that possess an aromatic UV-absorption chromophore. The studies presented in the second part of the thesis attempt to circumvent this limitation by introducing a novel approach that combines cooling of molecules in a supersonic jet, IR multiple photon dissociation (IRMPD), vacuum ultraviolet (VUV) ionization, and mass spectrometry. The approach was demonstrated by measuring the vibrational spectrum of the simplest peptide analog, N-methylacetamide, and its oligomers. The possibility to extract structural information from the IRMPD-VUV spectra was investigated for the Gly-Gly and Ala-Ala dipeptides, which are particularly interesting due to possible competition between their extended (β-strand like) and folded structures. The measured spectra for these dipeptides showed that the extended structure with weak hydrogen bonding interactions is strongly favored in the cold molecular beam due to its higher flexibility (larger…

Subjects/Keywords: far-infrared gas-phase spectroscopy; conformers; vibrational anharmonicity; infrared multiple photon dissociation; peptide structure; folded and extended peptides; hydrogen bonding

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APA (6^th Edition):

Yatsyna, V. (2019). Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy. (Thesis). University of Gothenburg / Göteborgs Universitet. Retrieved from http://hdl.handle.net/2077/58138

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Yatsyna, Vasyl. “Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy.” 2019. Thesis, University of Gothenburg / Göteborgs Universitet. Accessed April 15, 2021. http://hdl.handle.net/2077/58138.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Yatsyna, Vasyl. “Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy.” 2019. Web. 15 Apr 2021.

Vancouver:

Yatsyna V. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy. [Internet] [Thesis]. University of Gothenburg / Göteborgs Universitet; 2019. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2077/58138.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Yatsyna V. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy. [Thesis]. University of Gothenburg / Göteborgs Universitet; 2019. Available from: http://hdl.handle.net/2077/58138

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University College Cork

21. Hartnett, Mark C. Role of sulfur in vibration spectra and bonding and electronic structure of GeSi surfaces and interfaces.

Degree: 2016, University College Cork

URL: http://hdl.handle.net/10468/3665

► A quantum mechanical density functional theory approach was used to investigate the structural atomic configuration, vibration mode frequencies and electronic structure of surfaces and interfaces… (more)

▼ A quantum mechanical density functional theory approach was used to investigate the structural atomic configuration, vibration mode frequencies and electronic structure of surfaces and interfaces using germanium. Initially, we investigated the H2S and H2Opassivated germanium surfaces. A supercell approach is used with the local density (LDA), generalized gradient (GGA) approximations and van der Waals (vdW) interactions. The frozen phonon method was used to calculate the vibrational mode frequencies of these surfaces. The calculated frequencies produce stretch, bond bending and wag modes. The differences between the functionals including vdW terms and the LDA or GGA are less than the differences between LDA and GGA for the vibrational mode frequencies. Some of these modes provide useful vibrational signatures of bonding of both sulfur and oxygen on germanium surfaces, which may be compared with vibrational spectroscopy measurements. A bare germanium surface is bonded to a bare silicon surface to form a Ge-Si interface. As germanium has a 4% larger lattice constant than silicon this implies there are regions on the interface where the germanium and silicon match perfectly (aligned) and are completely mismatched (misaligned). The atomic structure of the GeSi aligned interface shows the original crystal structure and the projected band structure (PBS) shows no interface states in the band gap. The GeSi misaligned structure forms a (2x1) configuration. The electronic PBS shows interface states in the band gap. To remove the interface states seen in the GeSi interface, sulfur with its six valence electrons and its flexible chemical bonds is suggested to improve the interface bonding and remove interface states. The PBS in both the aligned and misaligned GeSSi interfaces shows states around the germanium and silicon interface atomic layers and a charge density localised around the sulfur interface atoms. A sulfur terminated germanium surface results in a (1x1) configuration with surface states present in the band gap. However, a H2S terminated germanium surface results in a (2x1) configuration with symmetric Ge-Ge dimers and pushes the surface states into the bulk region, implying the presence of hydrogen results in no surface states. Including hydrogen on our GeSSi interfaces, the atomic configuration remains the same with the hydrogen molecule in the channels. However, upon looking at the PBS, states are clearly visible in the band gap and when we investigate the charge density contour plots, interface states do exist. Therefore, the presence of hydrogen here does not influence the interfaces. Advisors/Committee Members: Fahy, Stephen B..

Subjects/Keywords: Germanium; Silicon; Vibrational; Mode; Frequencies; Surfaces; Interfaces; Band structure; Sulfur; Hydrogen; Interface states; Conduction and valence bands; Density functional theory

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APA (6^th Edition):

Hartnett, M. C. (2016). Role of sulfur in vibration spectra and bonding and electronic structure of GeSi surfaces and interfaces. (Thesis). University College Cork. Retrieved from http://hdl.handle.net/10468/3665

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Hartnett, Mark C. “Role of sulfur in vibration spectra and bonding and electronic structure of GeSi surfaces and interfaces.” 2016. Thesis, University College Cork. Accessed April 15, 2021. http://hdl.handle.net/10468/3665.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Hartnett, Mark C. “Role of sulfur in vibration spectra and bonding and electronic structure of GeSi surfaces and interfaces.” 2016. Web. 15 Apr 2021.

Vancouver:

Hartnett MC. Role of sulfur in vibration spectra and bonding and electronic structure of GeSi surfaces and interfaces. [Internet] [Thesis]. University College Cork; 2016. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/10468/3665.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Hartnett MC. Role of sulfur in vibration spectra and bonding and electronic structure of GeSi surfaces and interfaces. [Thesis]. University College Cork; 2016. Available from: http://hdl.handle.net/10468/3665

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

University of Cambridge

22. Constantinescu, Gabriel Cristian. Large-scale density functional theory study of van-der-Waals heterostructures.

Degree: PhD, 2018, University of Cambridge

URL: https://doi.org/10.17863/CAM.22026 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704

► Research on two-dimensional (2D) materials currently occupies a sizeable fraction of the materials science community, which has led to the development of a comprehensive body… (more)

Subjects/Keywords: 530.4; Condensed Matter; Physics; 2D materials; Density Functional Theory; Electronic Structure; Device Simulation; Vibrational Properties; Crystals

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APA (6^th Edition):

Constantinescu, G. C. (2018). Large-scale density functional theory study of van-der-Waals heterostructures. (Doctoral Dissertation). University of Cambridge. Retrieved from https://doi.org/10.17863/CAM.22026 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704

Chicago Manual of Style (16^th Edition):

Constantinescu, Gabriel Cristian. “Large-scale density functional theory study of van-der-Waals heterostructures.” 2018. Doctoral Dissertation, University of Cambridge. Accessed April 15, 2021. https://doi.org/10.17863/CAM.22026 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704.

MLA Handbook (7^th Edition):

Constantinescu, Gabriel Cristian. “Large-scale density functional theory study of van-der-Waals heterostructures.” 2018. Web. 15 Apr 2021.

Vancouver:

Constantinescu GC. Large-scale density functional theory study of van-der-Waals heterostructures. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2021 Apr 15]. Available from: https://doi.org/10.17863/CAM.22026 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704.

Council of Science Editors:

Constantinescu GC. Large-scale density functional theory study of van-der-Waals heterostructures. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://doi.org/10.17863/CAM.22026 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744704

23. Jamieson, Andrew Spencer. The nuclear structure of 112Cd studied through the 111Cd(d,p)112Cd single neutron transfer reaction.

Degree: MS, Department of Physics, 2014, University of Guelph

URL: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7791

► The cadmium isotopes have been cited as excellent examples of vibrational nuclei for decades, with multi-phonon quadrupole, quadrupole-octupole, and mixed-symmetry states proposed. A large amount… (more)

Subjects/Keywords: transfer reactions; direct reactions; vibrational structure; DWBA; ADWA; nuclear structure

…Collective structure in vibrational nuclei Since the current work focuses on a nucleus that has… …been regarded as an excellent example of vibrational structure, the particular signature… …List of Figures 1.1 Partial level scheme for a quadrupole-octupole vibrational system… …examples of nuclei that exhibit collective vibrational excitations. Many of the low lying levels… …resolution spectroscopic data from the (d,p) reaction is consistent with the vibrational…

3 more images…

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APA (6^th Edition):

Jamieson, A. S. (2014). The nuclear structure of 112Cd studied through the 111Cd(d,p)112Cd single neutron transfer reaction. (Masters Thesis). University of Guelph. Retrieved from https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7791

Chicago Manual of Style (16^th Edition):

Jamieson, Andrew Spencer. “The nuclear structure of 112Cd studied through the 111Cd(d,p)112Cd single neutron transfer reaction.” 2014. Masters Thesis, University of Guelph. Accessed April 15, 2021. https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7791.

MLA Handbook (7^th Edition):

Jamieson, Andrew Spencer. “The nuclear structure of 112Cd studied through the 111Cd(d,p)112Cd single neutron transfer reaction.” 2014. Web. 15 Apr 2021.

Vancouver:

Jamieson AS. The nuclear structure of 112Cd studied through the 111Cd(d,p)112Cd single neutron transfer reaction. [Internet] [Masters thesis]. University of Guelph; 2014. [cited 2021 Apr 15]. Available from: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7791.

Council of Science Editors:

Jamieson AS. The nuclear structure of 112Cd studied through the 111Cd(d,p)112Cd single neutron transfer reaction. [Masters Thesis]. University of Guelph; 2014. Available from: https://atrium.lib.uoguelph.ca/xmlui/handle/10214/7791

24. Worth, Nicholas Gower. Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene.

Degree: PhD, 2018, University of Cambridge

URL: https://www.repository.cam.ac.uk/handle/1810/274462

► Enormous advances in computing power in recent decades have made it possible to perform accurate numerical simulations of a wide range of systems in condensed… (more)

Subjects/Keywords: Structure prediction; vibrational properties; anharmonic; physics; condensed matter; solid state; high pressure; geochemistry; xenon oxides; xenon; structure; thermoelectrics; graphene; defects; tin selenide; VSCF; AIRSS

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Worth, N. G. (2018). Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/274462

Chicago Manual of Style (16^th Edition):

Worth, Nicholas Gower. “Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene.” 2018. Doctoral Dissertation, University of Cambridge. Accessed April 15, 2021. https://www.repository.cam.ac.uk/handle/1810/274462.

MLA Handbook (7^th Edition):

Worth, Nicholas Gower. “Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene.” 2018. Web. 15 Apr 2021.

Vancouver:

Worth NG. Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2021 Apr 15]. Available from: https://www.repository.cam.ac.uk/handle/1810/274462.

Council of Science Editors:

Worth NG. Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/274462

University of Cambridge

25. Worth, Nicholas Gower. Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene.

Degree: PhD, 2018, University of Cambridge

URL: https://doi.org/10.17863/CAM.21594 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744651

► Enormous advances in computing power in recent decades have made it possible to perform accurate numerical simulations of a wide range of systems in condensed… (more)

Subjects/Keywords: 530.4; Structure prediction; vibrational properties; anharmonic; physics; condensed matter; solid state; high pressure; geochemistry; xenon oxides; xenon; structure; thermoelectrics; graphene; defects; tin selenide; VSCF; AIRSS

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Worth, N. G. (2018). Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene. (Doctoral Dissertation). University of Cambridge. Retrieved from https://doi.org/10.17863/CAM.21594 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744651

Chicago Manual of Style (16^th Edition):

Worth, Nicholas Gower. “Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene.” 2018. Doctoral Dissertation, University of Cambridge. Accessed April 15, 2021. https://doi.org/10.17863/CAM.21594 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744651.

MLA Handbook (7^th Edition):

Worth, Nicholas Gower. “Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene.” 2018. Web. 15 Apr 2021.

Vancouver:

Worth NG. Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2021 Apr 15]. Available from: https://doi.org/10.17863/CAM.21594 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744651.

Council of Science Editors:

Worth NG. Theoretical studies of compressed xenon oxides, tin selenide thermoelectrics, and defects in graphene. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://doi.org/10.17863/CAM.21594 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744651

26. Juan Carlos Tenorio Clavijo. Planejamento, obtenção e caracterização de novas formas sólidas do fármaco antirretroviral lamivudina (3TC).

Degree: 2013, University of São Paulo

URL: http://www.teses.usp.br/teses/disponiveis/76/76132/tde-18092013-103829/

►

Este trabalho enquadra-se dentro dos objetivos da engenharia de cristais moleculares para a obtenção de novas formas sólidas que possam apresentar propriedades farmacêuticas aprimoradas, especificamente… (more)

▼

Este trabalho enquadra-se dentro dos objetivos da engenharia de cristais moleculares para a obtenção de novas formas sólidas que possam apresentar propriedades farmacêuticas aprimoradas, especificamente de um dos fármacos mais utilizados e comercializados na terapia antirretroviral, contra o HIV: lamivudina, β-L-2\',3\'-didesoxi-3\'-tiocitidina (3TC). As formas cristalinas apresentadas correspondem aos sais dos ácidos inorgânicos: bromidrato (3TCH⁺TCH^-Br-), difluoridrato de hidrogênio (3TCH⁺TCH^-F-HF) e nitrato de lamivudina (3TCH⁺TCH^-NO3-). Estes novos sais cristalizaram no grupo espacial não-centrossimétrico P21, com um par iônico por unidade assimétrica. Os sais halogenados (3TCH⁺TCH^-Br- e 3TCH⁺TCH^-F-HF) apresentaram arranjos supramoleculares isoestruturais inclusive com o sal anidro do cloridrato de lamivudina (3TCH⁺TCH^-Cl-), reportado em trabalhos anteriores no nosso grupo de pesquisa, e cuja solubilidade no equilíbrio apresentou um aumento em relação à forma farmacêutica da 3TC. A característica principal dos arranjos cristalinos destes sais está relacionada com o ordenamento supramolecular das unidades catiônicas 3TCH+, a qual é constante, observando-se a formação de vacâncias entre elas ao longo do eixo cristalino a, decorrente da simetria helicoidal característica do grupo espacial. Desta forma, os ânions se acomodam nos interstícios destas vacâncias estabilizando o arranjo cristalino. Entretanto, o sal 3TCH+NO3- apresentou um comportamento conformacional e supramolecular diferente do observado nos sais halogenados. Neste caso observaram-se a formação de fitas helicoidais ao longo do eixo b, as quais vão se acoplando por simetria translacional na direção horizontal no plano [10-1] por meio de ligações de hidrogênio clássicas do tipo N–H•••O entre os fragmentos citosinicos e O–H•••O dos grupos hidroxilas e os ânions nitrato correspondentemente. Portanto, há a formação de planos moleculares em ziguezague, que posteriormente vão se arquitetando paralelamente na direção [1 0 -1] através de interações de curto alcance. Tanto as características conformacionais e supramoleculares, quanto a pureza exibida pelos sais foram também corroboradas com a ajuda de outras técnicas de análise no estado sólido, como a difração de raios X por pó (DRXP), a análise vibracional no infravermelho (IV) e Raman, e a análise térmica: calorimetria exploratória diferencial (DSC), termogravimetria (TG) e microscopia termo-óptica (Hot-stage). Cálculos de single-point em nível da teoria do funcional da densidade (DFT) foram realizados com o intuito de auxiliar na compreensão de algumas interações intermoleculares. Comparações das propriedades estruturais dos sais sintetizados com algumas formas já reportadas da 3TC (por exemplo, a 3TCH-Cl) permitiram inferir possíveis propriedades farmacêuticas.

This work falls within the main goals of crystal engineering, the improvement of pharmaceutical properties, through the design of new solid forms of the lamivudine, β-L-2 ´, 3´-dideoxy-3´-tiocytidine…

Advisors/Committee Members: Javier Alcides Ellena, Felipe Terra Martins, Carlos Alberto de Simone.

Subjects/Keywords: Análise supramolecular; Análise vibracional e térmica; Estrutura cristalina; Lamivudina; Relação estrutura-propriedade; Crystal structure; Lamivudine; Structure-property relationship; Supramolecular analysis; Vibrational and termal analyses

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Clavijo, J. C. T. (2013). Planejamento, obtenção e caracterização de novas formas sólidas do fármaco antirretroviral lamivudina (3TC). (Masters Thesis). University of São Paulo. Retrieved from http://www.teses.usp.br/teses/disponiveis/76/76132/tde-18092013-103829/

Chicago Manual of Style (16^th Edition):

Clavijo, Juan Carlos Tenorio. “Planejamento, obtenção e caracterização de novas formas sólidas do fármaco antirretroviral lamivudina (3TC).” 2013. Masters Thesis, University of São Paulo. Accessed April 15, 2021. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-18092013-103829/.

MLA Handbook (7^th Edition):

Clavijo, Juan Carlos Tenorio. “Planejamento, obtenção e caracterização de novas formas sólidas do fármaco antirretroviral lamivudina (3TC).” 2013. Web. 15 Apr 2021.

Vancouver:

Clavijo JCT. Planejamento, obtenção e caracterização de novas formas sólidas do fármaco antirretroviral lamivudina (3TC). [Internet] [Masters thesis]. University of São Paulo; 2013. [cited 2021 Apr 15]. Available from: http://www.teses.usp.br/teses/disponiveis/76/76132/tde-18092013-103829/.

Council of Science Editors:

Clavijo JCT. Planejamento, obtenção e caracterização de novas formas sólidas do fármaco antirretroviral lamivudina (3TC). [Masters Thesis]. University of São Paulo; 2013. Available from: http://www.teses.usp.br/teses/disponiveis/76/76132/tde-18092013-103829/

27. Neumann, Frank. Neue Quellen für ein 'nacktes' Fluorid und strukturelle Aspekte von Methylfluorphosphaten.

Degree: 2005, Universität Dortmund

URL: http://hdl.handle.net/2003/20165

► Tetramethylphosphoniumfluorid wurde NMR- und schwingungs-spektroskopisch charakterisiert. (CH3)4PF ist ein farbloser, hygroskopischer Feststoff der in Wasser, Methanol, MeCN und in wenig polaren Lösungsmitteln wie Diethylether oder… (more)

▼ Tetramethylphosphoniumfluorid wurde NMR- und schwingungs-spektroskopisch charakterisiert. (CH3)4PF ist ein farbloser, hygroskopischer Feststoff der in Wasser, Methanol, MeCN und in wenig polaren Lösungsmitteln wie Diethylether oder Benzol löslich ist. Tetramethylphosphoniumfluorid weißt bei Raumtemperatur einen Dampfdruck von 1.6 hPa auf. Die ionogene Aufbau konnte in Form einer Einkristallstruktur des wasserfreien Salzes und des Tetrahydrates nachgewiesen werden. Die Bestimmung der Gas-Phasen-Struktur ergab einen trigonalbypyramidalen Aufbau des gasförmigen (CH3)4PF, der durch die schwingungspektroskopischen Ergebnisse untermauert wurde. Die axialen Bindungen P F und P C sind bemerkenswert schwach und mit 175.3 pm liegt im (CH3)4PF die größte bekannte P F-Abstand eines Phosphoranes vor. Zur Quantifizierung der Nackheit einer Fluoridionenquelle wurden 19F-NMR-spektroskpische Untersuchungen der Festkörper und Lösungen der Fluoride durchgeführt. Die Ergebisse zeigten jedoch, dass die chemische Verschiebung des Fluoridanions als Maß für die Reaktivität nicht herangezogen werden kann. Die Reaktionen von (CH3)4PF mit SO2, CH3CN, (CH3)2PF3 und CH3PF3H führten zur Bildung der entsprechenden Anionen, die in allen Fällen nahezu quantitativ gebildet wurden. Die Produkte wurden ausnahmslos schwingungs- und NMR-spektroskopisch charakterisiert. (CH3)4AsF wurde erstmals dargestellt und Raman-spectroskopisch charakterisiert.. Es handelt sich um einen farbloser, hygroskopischer Feststoff mit ionogen Aufbau, der mit SO2 und HF unter Bildung der entsprechenden Anionen reagiert. Die Methylfluorphosphate M[CH3PF5], M[CH3PF4H] und M[(CH3)2PF4] (M = Cs, (CH3)4N) wurden isoliert und NMR- und schwingungsspektroskopisch charakterisiert. Für die Anionen wurden quantenmechanische Berechnungen (B3LYP/6-31+G*; RHF/6-31+G*) durchgeführt und die erhaltenen Strukturvorhersagen konnten im Fall des trans-Dimethyltetrafluorphosphats durch eine Einkristallstrukturuntersuchung experimentell bestätigt werden. Für [CH3PF4H] und [(CH3)2PF4] wurden ausschließlich die trans-Isomere beobachtet. Advisors/Committee Members: Kornath, Andreas.

Subjects/Keywords: Ab initio Berechnungen; Ab initio calculations; crystal structure; electron diffraction; Elektronenbeugung; Iminophosphorane; Iminophosphorane; Kristallstruktur; NMR spectroscopy; NMR-Spekroskopie; Phosphate; Phosphates; Schwingungspektroskopie; Tetramethylarsoniumfluorid; Tetramethylarsonium fluoride; Tetramethylphosphoniumfluorid; Tetramethylphosphonium fluoride; Vibrational spectroscopy; 540

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Neumann, F. (2005). Neue Quellen für ein 'nacktes' Fluorid und strukturelle Aspekte von Methylfluorphosphaten. (Thesis). Universität Dortmund. Retrieved from http://hdl.handle.net/2003/20165

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16^th Edition):

Neumann, Frank. “Neue Quellen für ein 'nacktes' Fluorid und strukturelle Aspekte von Methylfluorphosphaten.” 2005. Thesis, Universität Dortmund. Accessed April 15, 2021. http://hdl.handle.net/2003/20165.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7^th Edition):

Neumann, Frank. “Neue Quellen für ein 'nacktes' Fluorid und strukturelle Aspekte von Methylfluorphosphaten.” 2005. Web. 15 Apr 2021.

Vancouver:

Neumann F. Neue Quellen für ein 'nacktes' Fluorid und strukturelle Aspekte von Methylfluorphosphaten. [Internet] [Thesis]. Universität Dortmund; 2005. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/2003/20165.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Neumann F. Neue Quellen für ein 'nacktes' Fluorid und strukturelle Aspekte von Methylfluorphosphaten. [Thesis]. Universität Dortmund; 2005. Available from: http://hdl.handle.net/2003/20165

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

28. Sara Braga Honorato. Polimorfismo em fÃrmacos.

Degree: PhD, 2009, Universidade Federal do Ceará

URL: http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=5397 ;

►

O polimorfismo Ã a habilidade de um material existir em mais de uma forma cristalina. Ã bem estabelecido que os fÃrmacos podem existir em diversas… (more)

▼

O polimorfismo Ã a habilidade de um material existir em mais de uma forma cristalina. Ã bem estabelecido que os fÃrmacos podem existir em diversas formas polimÃrficas e estas propriedades possuem um impacto na qualidade/desempenho dos medicamentos, tais como a estabilidade quÃmica, a dissoluÃÃo e a biodisponibilidade. A proposta desse trabalho foi realizar uma caracterizaÃÃo e monitoraÃÃo das propriedades do estado sÃlido de quatro princÃpios ativos farmacÃuticos bastante utilizados no mercado brasileiro. Estes fÃrmacos foram escolhidos com o intuito de investigar alguns dos aspectos mais relevantes do polimorfismo. O mebendazol foi utilizado para demonstrar o efeito da estrutura cristalina na solubilidade e tambÃm o possÃvel comprometimento da biodisponibilidade de comprimidos do mesmo. O estudo do benzonidazol confirma a necessidade de uma caracterizaÃÃo cuidadosa das formas sÃlidas. ApÃs quase cinqÃenta anos de uso no combate da doenÃa de Chagas, esse trabalho mostrou que o benzonidazol exibe pelo menos trÃs polimorfos os quais podem ser estabilizados Ã temperatura ambiente e poderiam afetar seu desempenho. Com o secnidazol uma famÃlia de formas sÃlidas de uso muito freqÃente foi investigada, os hidratos. Este IFA Ã ministrado na forma de um hemihidrato. A estabilidade desta estrutura foi averiguada e o processo de desidrataÃÃo monitorado. A existÃncia de polimorfos na fase anidra foi verificada. Finalmente, a dietilcarbamazina foi eleita como exemplo de um fÃrmaco utilizado na forma de sal, neste caso um citrato. Tanto o sal como o composto base foram estudados por diversas tÃcnicas de caracterizaÃÃo em estado sÃlido e as propriedades fÃsico-quÃmicas de ambos foram comparadas. Neste caso, quatro formas cristalinas do sal foram encontradas mostrando que o polimorfismo nÃo Ã uma propriedade exclusiva de sistemas mono-componentes. Em geral, os resultados desse trabalho demonstram como o uso combinado dos mÃtodos da FÃsica do Estado SÃlido fornece uma descriÃÃo detalhada de propriedades importantes para o entendimento do fenÃmeno do polimorfismo em fÃrmacos, dando suporte ao desenvolvimento de medicamentos seguros e eficazes.

Polymorphism is the ability of a solid material to exist in more than one crystalline structure. It is well established that pharmaceutical solids could exhibit diverse polymorphic forms and these properties have a direct impact in the drug quality/performance, such as chemical stability, dissolution and bioavailability. The proposal of this work was to characterize and monitor the solid state properties of four active pharmaceutical ingredients regularly used in the Brazilian market. These drugs had been chosen in order to investigate some of the most significant aspects of polymorphism. Mebendazole was used to demonstrate the effect of the crystal structure on the solubility and, therefore, the possible reduction of the bioavailability of tablets. The study of benzonidazole has confirmed the necessity of a careful characterization of the solid forms. After nearly fifty years of being used…

Advisors/Committee Members: Alejandro Pedro Ayala.

Subjects/Keywords: FISICA DA MATERIA CONDENSADA; secnidazol; mebendazol; benzonidazol; polimorfismo; polymorphism; anÃlise tÃrmica; espectroscopia vibracional; mebendazole; estrutura cristalina; dietilcarbamazina; crystal structure; diethylcarbamazine; secnidazole; benzonidazole; thermal analysis.; vibrational spectroscopy

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Honorato, S. B. (2009). Polimorfismo em fÃrmacos. (Doctoral Dissertation). Universidade Federal do Ceará. Retrieved from http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=5397 ;

Chicago Manual of Style (16^th Edition):

Honorato, Sara Braga. “Polimorfismo em fÃrmacos.” 2009. Doctoral Dissertation, Universidade Federal do Ceará. Accessed April 15, 2021. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=5397 ;.

MLA Handbook (7^th Edition):

Honorato, Sara Braga. “Polimorfismo em fÃrmacos.” 2009. Web. 15 Apr 2021.

Vancouver:

Honorato SB. Polimorfismo em fÃrmacos. [Internet] [Doctoral dissertation]. Universidade Federal do Ceará 2009. [cited 2021 Apr 15]. Available from: http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=5397 ;.

Council of Science Editors:

Honorato SB. Polimorfismo em fÃrmacos. [Doctoral Dissertation]. Universidade Federal do Ceará 2009. Available from: http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=5397 ;

Texas A&M University

29. Yang, Juan. Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states.

Degree: PhD, Chemistry, 2007, Texas A&M University

URL: http://hdl.handle.net/1969.1/5900

► The vibrational potential energy surfaces in electronic ground and excited states of several ring molecules were investigated using several different spectroscopic methods, including far-infrared (IR),… (more)

▼ The vibrational potential energy surfaces in electronic ground and excited states of several ring molecules were investigated using several different spectroscopic methods, including far-infrared (IR), Raman, ultraviolet (UV) absorption, fluorescence excitation (FES), and single vibronic level fluorescence (SVLF) spectroscopies. Based on new information obtained from SVLF and millimeter wave spectra, the far-IR spectra of coumaran were reassigned and the one-dimensional ring-puckering potential energy functions for several vibrational states in the S0 ground state were determined. The barrier was found to be 154 cm-1 and the puckering angles to be ÃÂ± 25ÃÂ°, in good agreement with the millimeter wave barrier of 152 cm-1 and puckering angles of ÃÂ± 23ÃÂ°. Moreover, the UV absorption and FES spectra of coumaran allowed the one-dimensional ring-puckering potential energy functions in the S1 excited state to be determined. The puckering barrier is 34 cm-1 for the excited state and the puckering angles are ÃÂ± 14ÃÂ°. Several calculations with different basis sets have been carried out to better understand the unusual vibrational frequencies of cyclopropenone. It was shown that there is strong interaction between the C=O and symmetric C-C stretching vibrations. These results differ quantitatively from a previous normal coordinate calculation and interpretation. The vapor-phase Raman spectrum of 3,7-dioxabicyclo[3.3.0]oct-1,5-ene was analyzed and compared to the predicted spectrum from DFT calculations. The spectrum further shows it has D2h symmetry, in which the skeletons of both rings are planar. The infrared and Raman spectra of vapor-phase and liquid-phase 1,4-benzodioxan and 1,2,3,4-tetrahydronaphthalene were collected and the complete vibrational assignments for both molecules were made. Theoretical calculations predicted the barriers to planarity to be 4809 cm-1 for 1,2,3,4-tetrahydonaphthalene and 4095 cm-1 for 1,4-benzodioxan. The UV absorption, FES, and SVLF spectra of both molecules were recorded and assigned. Both one and two-dimensional potential energy functions of 1,4-benzodioxan for the ring-twisting and ring-bending vibrations were carried out for the S0 and S1(ÃÂ,ÃÂ*) states, and these were consistent with the high barriers calculated for both states. The low-frequency spectra of 1,2,3,4-tetrahydronaphthalene in both S0 and S1(ÃÂ,ÃÂ*) states were also analyzed. Advisors/Committee Members: Laane, Jaan (advisor), Fackler, John P. (committee member), Fulling, Stephen A. (committee member), Lucchese, Robert R. (committee member).

Subjects/Keywords: potential energy surface; spectroscopy; vibrational spectra; excited state; molecular structure; fluorescence; ultraviolet; infrared

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6^th Edition):

Yang, J. (2007). Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states. (Doctoral Dissertation). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/5900

Chicago Manual of Style (16^th Edition):

Yang, Juan. “Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states.” 2007. Doctoral Dissertation, Texas A&M University. Accessed April 15, 2021. http://hdl.handle.net/1969.1/5900.

MLA Handbook (7^th Edition):

Yang, Juan. “Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states.” 2007. Web. 15 Apr 2021.

Vancouver:

Yang J. Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states. [Internet] [Doctoral dissertation]. Texas A&M University; 2007. [cited 2021 Apr 15]. Available from: http://hdl.handle.net/1969.1/5900.

Council of Science Editors:

Yang J. Spectroscopic investigations of the vibrational potential energy surfaces in electronic ground and excited states. [Doctoral Dissertation]. Texas A&M University; 2007. Available from: http://hdl.handle.net/1969.1/5900

University of Manchester

30. Wilcox, Kieaibi. Using regression analyses for the determination of protein structure from FTIR spectra.

Degree: PhD, 2014, University of Manchester

URL: https://www.research.manchester.ac.uk/portal/en/theses/using-regression-analyses-for-the-determination-of-protein-structure-from-ftir-spectra(1ad037eb-f237-4efe-867a-597239bd913e).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634880

► One of the challenges in the structural biological community is processing the wealth of protein data being produced today; therefore, the use of computational tools… (more)

▼ One of the challenges in the structural biological community is processing the wealth of protein data being produced today; therefore, the use of computational tools has been incorporated to speed up and help understand the structures of proteins, hence the functions of proteins. In this thesis, protein structure investigations were made through the use of Multivariate Analysis (MVA), and Fourier Transformed Infrared (FTIR), a form of vibrational spectroscopy. FTIR has been shown to identify the chemical bonds in a protein in solution and it is rapid and easy to use; the spectra produced from FTIR are then analysed qualitatively and quantitatively by using MVA methods, and this produces non-redundant but important information from the FTIR spectra. High resolution techniques such as X-ray crystallography and NMR are not always applicable and Fourier Transform Infrared (FTIR) spectroscopy, a widely applicable analytical technique, has great potential to assist structure analysis for a wide range of proteins. FTIR spectral shape and band positions in the Amide I (which contains the most intense absorption region), Amide II, and Amide III regions, can be analysed computationally, using multivariate regression, to extract structural information. In this thesis Partial least squares (PLS), a form of MVA, was used to correlate a matrix of FTIR spectra and their known secondary structure motifs, in order to determine their structures (in terms of "helix", "sheet", “310-helix”, “turns” and "other" contents) for a selection of 84 non-redundant proteins. Analysis of the spectral wavelength range between 1480 and 1900 cm-1 (Amide I and Amide II regions) results in high accuracies of prediction, as high as R2 = 0.96 for α-helix, 0.95 for β-sheet, 0.92 for 310-helix, 0.94 for turns and 0.90 for other; their Root Mean Square Error for Calibration (RMSEC) values are between 0.01 to 0.05, and their Root Mean Square Error for Prediction (RMSEP) values are between 0.02 to 0.12. The Amide II region also gave results comparable to that of Amide I, especially for predictions of helix content. We also used Principal Component Analysis (PCA) to classify FTIR protein spectra into their natural groupings as proteins of mainly α-helical structure, or protein of mainly β-sheet structure or proteins of some mixed variations of α-helix and β-sheet. We have also been able to differentiate between parallel and anti-parallel β-sheet. The developed methods were applied to characterize the secondary structure conformational changes of an unfolding protein as a function of pH and also to determine the limit of Quantitation (LoQ).Our structural analyses compare highly favourably to those in the literature using machine learning techniques. Our work proves that FTIR spectra in combination with multivariate regression analysis like PCA and PLS, can accurately identify and quantify protein secondary structure. The developed models in this research are especially important in the pharmaceutical industry where the therapeutic effect of drugs strongly…

Subjects/Keywords: 572.8; Protein Secondary Structure, PLS, PCA, FTIR, Vibrational Spectroscopy, ATR, MVA,Machine Learning, Multivariate Regression Analysis; iPLS, Spectrial pre-processing, Limit of Quantitation

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APA (6^th Edition):

Wilcox, K. (2014). Using regression analyses for the determination of protein structure from FTIR spectra. (Doctoral Dissertation). University of Manchester. Retrieved from https://www.research.manchester.ac.uk/portal/en/theses/using-regression-analyses-for-the-determination-of-protein-structure-from-ftir-spectra(1ad037eb-f237-4efe-867a-597239bd913e).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634880

Chicago Manual of Style (16^th Edition):

Wilcox, Kieaibi. “Using regression analyses for the determination of protein structure from FTIR spectra.” 2014. Doctoral Dissertation, University of Manchester. Accessed April 15, 2021. https://www.research.manchester.ac.uk/portal/en/theses/using-regression-analyses-for-the-determination-of-protein-structure-from-ftir-spectra(1ad037eb-f237-4efe-867a-597239bd913e).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634880.

MLA Handbook (7^th Edition):

Wilcox, Kieaibi. “Using regression analyses for the determination of protein structure from FTIR spectra.” 2014. Web. 15 Apr 2021.

Vancouver:

Wilcox K. Using regression analyses for the determination of protein structure from FTIR spectra. [Internet] [Doctoral dissertation]. University of Manchester; 2014. [cited 2021 Apr 15]. Available from: https://www.research.manchester.ac.uk/portal/en/theses/using-regression-analyses-for-the-determination-of-protein-structure-from-ftir-spectra(1ad037eb-f237-4efe-867a-597239bd913e).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634880.

Council of Science Editors:

Wilcox K. Using regression analyses for the determination of protein structure from FTIR spectra. [Doctoral Dissertation]. University of Manchester; 2014. Available from: https://www.research.manchester.ac.uk/portal/en/theses/using-regression-analyses-for-the-determination-of-protein-structure-from-ftir-spectra(1ad037eb-f237-4efe-867a-597239bd913e).html ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.634880

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