subject:(Bond breaking)

University of California – Berkeley

1. Lawler, Keith Vanoy. Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory.

Degree: Chemistry, 2009, University of California – Berkeley

URL: http://www.escholarship.org/uc/item/2j7526xc

► The electron-electron correlation term in the electronic energy of a molecule is the most difficult term to compute, yet it is of both qualitative and… (more)

▼ The electron-electron correlation term in the electronic energy of a molecule is the most difficult term to compute, yet it is of both qualitative and quantitative importance for a diverse range of chemical applications of computational quantum chemistry. Generalized Valence Bond-Coupled Cluster (GVB-CC) methods are computationally efficient, size-consistent wavefunction based methods to capture the most important static (valence) contributions to the correlation energy. Despite these advantages early GVB-CC methods suffer four major short-comings: over-localization leading to symmetry breaking, poor behavior with spin-unrestriction, neglect of the dynamic (or residual) correlation energy, and multiple orbital minima. The work presented here is directed at rectifying these major short-comings of the GVB-CC methods.The GVB-CC methods suffer from symmetry-breaking (SB) in systems with multiple resonance structures, which arises due to neglected correlations. We show how these problems can be significantly removed by using 2nd order perturbation theory (PT) for weak correlations coupling 3 different electron pairs, and (infinite order) CC theory for stronger correlations involving electrons in only 1 or 2 different pairs. The resulting Three-pair corrected Imperfect Pairing (TIP) method works quite well in removing SB from aromatic hydrocarbons, but it is shown that to robustly combine CC and PT it is necessary to modify several aspects of the basic method. A penalty function term needs to be introduced to regularize the PT amplitudes and ensure they remain small. When TIP is compared side-by-side with CC treatments of the 3-pair correlations, the results suggest that the penalty function is beneficial for any hybrid CC/PT method that includes orbital optimization. TIP greatly reduces SB and recovers a significantly higher fraction of the valence electron correlation energy than earlier double excitation based GVB-CC methods.Spin-unrestriction is typically defined as a free variation of the molecular orbitals of different spins in order to lower the molecular energy. In GVB-CC methods, this approach often leads to undesirable artifacts, so therefore we develop an alternate method for spin-unrestriction that transfers concepts from corresponding orbitals in Hartree-Fock theory to active space electron correlation methods. The Unrestriction-in-Active-Pairs (UAP) procedure forces an orbital to only mix with its corresponding virtual orbital to spin-unrestrict, thus limiting the number of degrees of freedom that the molecular orbitals can use to spin-unrestrict and thereby eliminating many of the undesirable artifacts of spin-unrestriction. It can be shown that in the unrestricted limit of ROHF fragments (the UAP dissociation orbitals) the CC equations are singular if only the strongly correlated electrons are considered. The CC equations can be regularized to alleviate this problem. UAP when combined with the GVB-CC model chemistries we have developed makes a powerful tool for predicting potential energy surfaces…

Subjects/Keywords: Chemistry, Physical; Coupled Cluster; Generalized Valence Bond; Orbital Optimization; Perfect Pairing; Symmetry Breaking; Unrestriction

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APA (6^th Edition):

Lawler, K. V. (2009). Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory. (Thesis). University of California – Berkeley. Retrieved from http://www.escholarship.org/uc/item/2j7526xc

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):

Lawler, Keith Vanoy. “Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory.” 2009. Thesis, University of California – Berkeley. Accessed January 27, 2021. http://www.escholarship.org/uc/item/2j7526xc.

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

MLA Handbook (7^th Edition):

Lawler, Keith Vanoy. “Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory.” 2009. Web. 27 Jan 2021.

Vancouver:

Lawler KV. Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory. [Internet] [Thesis]. University of California – Berkeley; 2009. [cited 2021 Jan 27]. Available from: http://www.escholarship.org/uc/item/2j7526xc.

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

Council of Science Editors:

Lawler KV. Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory. [Thesis]. University of California – Berkeley; 2009. Available from: http://www.escholarship.org/uc/item/2j7526xc

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

Clemson University

2. Annapaneni, Puroorava. MOLECULAR DYNAMICS STUDY OF PARTICLE IMPACT INDUCED BOND BREAKING OF SINGLE-WALLED CARBON NANOTUBES AND QUALITY FACTORS OF NANOCOMPOSITE STRUCTURES.

Degree: MS, Mechanical Engineering, 2011, Clemson University

URL: https://tigerprints.clemson.edu/all_theses/1163

► Part A Injection of particles to the side wall of single-walled carbon nanotubes (SWCNT) has been employed for doping and storage of particles on SWCNTs.… (more)

▼ Part A Injection of particles to the side wall of single-walled carbon nanotubes (SWCNT) has been employed for doping and storage of particles on SWCNTs. In addition, particle bombardment can be used to cut and modify graphene structures. While the collision of hydrogen atoms with SWCNTs has been extensively studied, collision dynamic behavior of heavy particles with SWCNTs has not been well understood. To facilitate a better understanding of the particle-SWCNT collision process, in this work, we study the impact of five noble gas atoms (He, Ne, Ar, Kr, Xe) with SWCNTs and investigate particle impact induced CNT bond breaking phenomena. Simulation results include the bond-breaking kinetic energy ranges of the incident atoms with reflection and penetration after the collision. Effect of chirality, boundary and strain conditions of the SWCNTs and energy exchange between the incident atoms and carbon atoms of SWCNT are investigated. Simulation results show that, except for very small SWCNTs (diameter < 0.5 nm), the minimum bond-breaking energy of the incident atom is independent of the chirality/diameter and boundary conditions of the SWCNT. However, the incident atom mass as well as strain conditions of the SWCNT plays an important role in the minimum bond-breaking energy, collision behavior and energy loss of the incident atom. Part B Nanocomposite materials are increasingly used in the resonators in Nanoelectromechanical systems (NEMS). While nanoresonators' ability to attain high fundamental frequencies with excellent mechanical response makes them useful for high performance sensing, a critical performance measure is the quality factor of the resonator. While quality factors of single crystal materials have been extensively studied, few work has been done on the analysis of quality factors of nanocomposites. In this work, we investigate the characteristics of intrinsic energy dissipation in nanocomposite resonators using classical molecular dynamics. The quality factors, and thereby energy dissipation rate, of various silicon and germanium configurations are calculated. The relationship between the quality factor and the temperature, material configuration and interface area are investigated. Simulation results indicate that, due to the strong phonon scattering in the nanocomposite beams, the characteristics of the quality factor variation can not be described by the classical thermoelastic energy dissipation theory. The component material interface plays a major role in the quality factor of the beams. The disadvantageous effect of the interface area is significant, especially at lower temperatures. Advisors/Committee Members: Li, Gang, Thompson , Lonny L, Huang , Yong.

Subjects/Keywords: bond breaking; Carbon nanotubes; collision dynamics; molecular dynamics; nanocomposites; quality factors; Mechanical Engineering

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

APA (6^th Edition):

Annapaneni, P. (2011). MOLECULAR DYNAMICS STUDY OF PARTICLE IMPACT INDUCED BOND BREAKING OF SINGLE-WALLED CARBON NANOTUBES AND QUALITY FACTORS OF NANOCOMPOSITE STRUCTURES. (Masters Thesis). Clemson University. Retrieved from https://tigerprints.clemson.edu/all_theses/1163

Chicago Manual of Style (16^th Edition):

Annapaneni, Puroorava. “MOLECULAR DYNAMICS STUDY OF PARTICLE IMPACT INDUCED BOND BREAKING OF SINGLE-WALLED CARBON NANOTUBES AND QUALITY FACTORS OF NANOCOMPOSITE STRUCTURES.” 2011. Masters Thesis, Clemson University. Accessed January 27, 2021. https://tigerprints.clemson.edu/all_theses/1163.

MLA Handbook (7^th Edition):

Annapaneni, Puroorava. “MOLECULAR DYNAMICS STUDY OF PARTICLE IMPACT INDUCED BOND BREAKING OF SINGLE-WALLED CARBON NANOTUBES AND QUALITY FACTORS OF NANOCOMPOSITE STRUCTURES.” 2011. Web. 27 Jan 2021.

Vancouver:

Annapaneni P. MOLECULAR DYNAMICS STUDY OF PARTICLE IMPACT INDUCED BOND BREAKING OF SINGLE-WALLED CARBON NANOTUBES AND QUALITY FACTORS OF NANOCOMPOSITE STRUCTURES. [Internet] [Masters thesis]. Clemson University; 2011. [cited 2021 Jan 27]. Available from: https://tigerprints.clemson.edu/all_theses/1163.

Council of Science Editors:

Annapaneni P. MOLECULAR DYNAMICS STUDY OF PARTICLE IMPACT INDUCED BOND BREAKING OF SINGLE-WALLED CARBON NANOTUBES AND QUALITY FACTORS OF NANOCOMPOSITE STRUCTURES. [Masters Thesis]. Clemson University; 2011. Available from: https://tigerprints.clemson.edu/all_theses/1163

Georgia Tech

3. Bochevarov, Artem D. Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning.

Degree: PhD, Chemistry and Biochemistry, 2006, Georgia Tech

URL: http://hdl.handle.net/1853/11593

► The work presented in this thesis is dedicated to developing inexpensive quantum-chemical models that are able to produce smooth and physically correct potential energy curves… (more)

Subjects/Keywords: Nuclear orbitals; Lowdin's partitioning technique; Goldstone diagrammatic technique; Coupled cluster theory; Moller-Plesset perturbation theory; Bond breaking

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

APA (6^th Edition):

Bochevarov, A. D. (2006). Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/11593

Chicago Manual of Style (16^th Edition):

Bochevarov, Artem D. “Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning.” 2006. Doctoral Dissertation, Georgia Tech. Accessed January 27, 2021. http://hdl.handle.net/1853/11593.

MLA Handbook (7^th Edition):

Bochevarov, Artem D. “Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning.” 2006. Web. 27 Jan 2021.

Vancouver:

Bochevarov AD. Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning. [Internet] [Doctoral dissertation]. Georgia Tech; 2006. [cited 2021 Jan 27]. Available from: http://hdl.handle.net/1853/11593.

Council of Science Editors:

Bochevarov AD. Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning. [Doctoral Dissertation]. Georgia Tech; 2006. Available from: http://hdl.handle.net/1853/11593

4. Asali, Khalil Jamil. Sites of Reactivity During Ligand-Exchange Reactions in Octahedral Group VIB Metal Carbonyls.

Degree: 1979, North Texas State University

URL: https://digital.library.unt.edu/ark:/67531/metadc330718/

► The site of initial metal-carbonyl bond-breaking during ligand-exchange reactions in a series of octahedral metal carbonyls of the type (L2)M(CO)4 (M = Cr, Mo, W;… (more)

Subjects/Keywords: liquid-exchange reactions; metal-carbonyl bond-breaking; octahedral metal carbonyls; Chemical bonds.; Exchange reactions.; Metal carbonyls.; Metal carbonyls – Spectra.

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APA (6^th Edition):

Asali, K. J. (1979). Sites of Reactivity During Ligand-Exchange Reactions in Octahedral Group VIB Metal Carbonyls. (Thesis). North Texas State University. Retrieved from https://digital.library.unt.edu/ark:/67531/metadc330718/

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):

Asali, Khalil Jamil. “Sites of Reactivity During Ligand-Exchange Reactions in Octahedral Group VIB Metal Carbonyls.” 1979. Thesis, North Texas State University. Accessed January 27, 2021. https://digital.library.unt.edu/ark:/67531/metadc330718/.

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

MLA Handbook (7^th Edition):

Asali, Khalil Jamil. “Sites of Reactivity During Ligand-Exchange Reactions in Octahedral Group VIB Metal Carbonyls.” 1979. Web. 27 Jan 2021.

Vancouver:

Asali KJ. Sites of Reactivity During Ligand-Exchange Reactions in Octahedral Group VIB Metal Carbonyls. [Internet] [Thesis]. North Texas State University; 1979. [cited 2021 Jan 27]. Available from: https://digital.library.unt.edu/ark:/67531/metadc330718/.

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

Council of Science Editors:

Asali KJ. Sites of Reactivity During Ligand-Exchange Reactions in Octahedral Group VIB Metal Carbonyls. [Thesis]. North Texas State University; 1979. Available from: https://digital.library.unt.edu/ark:/67531/metadc330718/

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

Georgia Tech

5. Sears, John Steven. Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis.

Degree: PhD, Chemistry and Biochemistry, 2007, Georgia Tech

URL: http://hdl.handle.net/1853/19807

► From a theoretical standpoint, the accurate description of potential energy surfaces for bond breaking and the equilibrium structures of metal-ligand catalysts are distinctly similar problems.… (more)

Subjects/Keywords: CASPT3; CASPT2; Multi-reference; DFT; CASSCF; Transition-metal; Bond-breaking; Theory; Electronic structure; Ligands; Transition metal complexes; Mathematical models; Chemistry, Physical and theoretical

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

APA (6^th Edition):

Sears, J. S. (2007). Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis. (Doctoral Dissertation). Georgia Tech. Retrieved from http://hdl.handle.net/1853/19807

Chicago Manual of Style (16^th Edition):

Sears, John Steven. “Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis.” 2007. Doctoral Dissertation, Georgia Tech. Accessed January 27, 2021. http://hdl.handle.net/1853/19807.

MLA Handbook (7^th Edition):

Sears, John Steven. “Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis.” 2007. Web. 27 Jan 2021.

Vancouver:

Sears JS. Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis. [Internet] [Doctoral dissertation]. Georgia Tech; 2007. [cited 2021 Jan 27]. Available from: http://hdl.handle.net/1853/19807.

Council of Science Editors:

Sears JS. Minimalistic Descriptions of Nondynamical Electron Correlation: From Bond-Breaking to Transition-Metal Catalysis. [Doctoral Dissertation]. Georgia Tech; 2007. Available from: http://hdl.handle.net/1853/19807

6. M. Cipolla. ONE COMMUNICATION AND ONE HEALTH: COMMUNICATION IN VETERINARY MEDICINE TO IMPROVE HUMAN HEALTH.

Degree: 2014, Università degli Studi di Milano

URL: http://hdl.handle.net/2434/232569

► Health communication has become recently an essential and powerful tool for public health. Its role has been largely recognized in human medicine, but it has… (more)

Subjects/Keywords: Health Communication; Communication; One Health; Public Health; Veterinary Medicine; One World; One Medicine; Breaking Bad News; Patient-provider Communication; Dairy Herd; Farm; Pet; Human-Animal Bond; Health; Human Health; Animal Health; Client-veterinarian Communication; Farmer-veterinarian Communication; Veterinary Practice; Ethics; Bioethics; Settore VET/08 - Clinica Medica Veterinaria; Settore VET/05 - Malattie Infettive degli Animali Domestici; Settore VET/04 - Ispezione degli Alimenti di Origine Animale; Settore MED/42 - Igiene Generale e Applicata

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APA (6^th Edition):

Cipolla, M. (2014). ONE COMMUNICATION AND ONE HEALTH: COMMUNICATION IN VETERINARY MEDICINE TO IMPROVE HUMAN HEALTH. (Thesis). Università degli Studi di Milano. Retrieved from http://hdl.handle.net/2434/232569

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):

Cipolla, M.. “ONE COMMUNICATION AND ONE HEALTH: COMMUNICATION IN VETERINARY MEDICINE TO IMPROVE HUMAN HEALTH.” 2014. Thesis, Università degli Studi di Milano. Accessed January 27, 2021. http://hdl.handle.net/2434/232569.

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

MLA Handbook (7^th Edition):

Cipolla, M.. “ONE COMMUNICATION AND ONE HEALTH: COMMUNICATION IN VETERINARY MEDICINE TO IMPROVE HUMAN HEALTH.” 2014. Web. 27 Jan 2021.

Vancouver:

Cipolla M. ONE COMMUNICATION AND ONE HEALTH: COMMUNICATION IN VETERINARY MEDICINE TO IMPROVE HUMAN HEALTH. [Internet] [Thesis]. Università degli Studi di Milano; 2014. [cited 2021 Jan 27]. Available from: http://hdl.handle.net/2434/232569.

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

Council of Science Editors:

Cipolla M. ONE COMMUNICATION AND ONE HEALTH: COMMUNICATION IN VETERINARY MEDICINE TO IMPROVE HUMAN HEALTH. [Thesis]. Università degli Studi di Milano; 2014. Available from: http://hdl.handle.net/2434/232569

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

North Carolina State University

7. Li, Yanxin. First Principles Modeling of Non-Equilibrium Gas Phase Environments for AlN and Diamond Growth from the Vapor.

Degree: PhD, Materials Science and Engineering, 2004, North Carolina State University

URL: http://www.lib.ncsu.edu/resolver/1840.16/4377

► The purpose of this research has been to understand, at a fundamental level, non-equilibrium gas-phase environments for the vapor deposition of crystals and thin films.… (more)

▼ The purpose of this research has been to understand, at a fundamental level, non-equilibrium gas-phase environments for the vapor deposition of crystals and thin films. This study is based on three fundamental insights: • the existence of a chemical potential minimum in the gas phase as a function of temperature for crystal and thin film growth from the vapor; • the approximation of non-equilibrium gas phase environments by a combination of statistical mechanical states in local equilibrium (i.e. a state in chemical equilibrium at each temperature); • the construction of appropriate combinations of statistical states based on their chemical potential for some given growth conditions. Using these insights we established two ab initio non-equilibrium models describing the gas phase environments for AlN and diamond growth. Our gas phase model for AlN sublimation growth contains 62 species and 3 statistical states. The following new information regarding AlN crystal growth was obtained from the model. • AlmN (m=1,2,3,4) and Alm (m=1,2,3) species are supersaturated in the crystal layer and therefore are proposed as growth precursors; N2 is undersaturated and therefore it is not likely a precursor; • A transition temperature, Tt, was identified that characterizes growth conditions. It is the temperature at which the AlN source vaporization pressure is equal to the inlet N2 pressure. • Optimal source temperature and the total temperature difference ΔT between the source and crystal are interpreted in terms of Tt. The model can quantitatively interpret all available experiments. Our gas phase model for diamond deposition focuses on the pure hydrogen system, which we assert contains the dominant features of typical growth conditions. In the model there are H atoms and rovibrationally excited H2molecules, which together form 143 metastable statistical states. The establishment of the model consisted of three steps. ? First, a sub-model of H equal probability population was developed to calculate supersaturated hydrogen atom concentrations as the function of temperature. It assumes only those statistical states without spontaneous evolution tendency contributing to the concentration, with each of these states having an equal weight. ? Second, another sub-model of H2 maximum participation was developed to calculate the rovibrational population of H2 as the function of temperature. It assumes that only those statistical states without spontaneous evolution tendency contributing to the concentration. Each of these statistical states contributes the same as its corresponding part within the other statistical state immediately below it along chemical potential axis. ? Finally, the two sub-models are unified into one model based on the highest metastable statistical states populated. In the unified model, H2 maximum participation model is responsible for the measured gas temperatures. This unified model provides the following new insights: ? Supersaturated H atoms produced at… Advisors/Committee Members: Brenner, Donald W., Committee Chair (advisor), Whitten, Jerry L., Committee Member (advisor), Rozgonyi, George A., Committee Member (advisor), Kingon, Angus I., Committee Member (advisor), Davis, Robert F., Committee Member (advisor).

Subjects/Keywords: gas phase deposition; sublimation growth; supersaturated H atom; molecular excitation; first principles; growth precursor; aluminum nitride; pi-bond formation and breaking; diamond; wide band-gap materials; non-equilibrium; growth mechanism; source temperature; CVD; MOCVD; MBE; concentration profile; temperature profile; concentration distribution; temperature gradient; temperature drops

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

APA (6^th Edition):

Li, Y. (2004). First Principles Modeling of Non-Equilibrium Gas Phase Environments for AlN and Diamond Growth from the Vapor. (Doctoral Dissertation). North Carolina State University. Retrieved from http://www.lib.ncsu.edu/resolver/1840.16/4377

Chicago Manual of Style (16^th Edition):

Li, Yanxin. “First Principles Modeling of Non-Equilibrium Gas Phase Environments for AlN and Diamond Growth from the Vapor.” 2004. Doctoral Dissertation, North Carolina State University. Accessed January 27, 2021. http://www.lib.ncsu.edu/resolver/1840.16/4377.

MLA Handbook (7^th Edition):

Li, Yanxin. “First Principles Modeling of Non-Equilibrium Gas Phase Environments for AlN and Diamond Growth from the Vapor.” 2004. Web. 27 Jan 2021.

Vancouver:

Li Y. First Principles Modeling of Non-Equilibrium Gas Phase Environments for AlN and Diamond Growth from the Vapor. [Internet] [Doctoral dissertation]. North Carolina State University; 2004. [cited 2021 Jan 27]. Available from: http://www.lib.ncsu.edu/resolver/1840.16/4377.

Council of Science Editors:

Li Y. First Principles Modeling of Non-Equilibrium Gas Phase Environments for AlN and Diamond Growth from the Vapor. [Doctoral Dissertation]. North Carolina State University; 2004. Available from: http://www.lib.ncsu.edu/resolver/1840.16/4377

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