Reviews in Computational Chemistry, Volume 27
Herausgegeben von Lipkowitz, Kenneth B.; Boyd, Donald B.
Reviews in Computational Chemistry, Volume 27
Herausgegeben von Lipkowitz, Kenneth B.; Boyd, Donald B.
- Gebundenes Buch
- Merkliste
- Auf die Merkliste
- Bewerten Bewerten
- Teilen
- Produkt teilen
- Produkterinnerung
- Produkterinnerung
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline.
FROM REVIEWS OF THE…mehr
Andere Kunden interessierten sich auch für
- Nina BerovaComprehensive Chiroptical Spectroscopy, Volume 1286,99 €
- Quantitative Modeling in Toxicology186,99 €
- Physical Methods of Chemistry, Supplement and Cumulative Index722,99 €
- Fullerenes: Principles and Applications192,99 €
- De-en JiangGraphene Chemistry186,99 €
- Handbook of Macrocyclic Supramolecular Assembly1.272,99 €
- Improving Safety in the Chemical Laboratory315,99 €
-
-
-
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline.
FROM REVIEWS OF THE SERIES
"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."--JOURNAL OF MOLECULAR GRAPHICS AND MODELLING
"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
FROM REVIEWS OF THE SERIES
"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."--JOURNAL OF MOLECULAR GRAPHICS AND MODELLING
"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Produktdetails
- Produktdetails
- Verlag: Wiley & Sons
- 2. Aufl.
- Seitenzahl: 482
- Erscheinungstermin: 30. November 2010
- Englisch
- Abmessung: 236mm x 155mm x 33mm
- Gewicht: 907g
- ISBN-13: 9780470587140
- ISBN-10: 0470587148
- Artikelnr.: 30589763
- Verlag: Wiley & Sons
- 2. Aufl.
- Seitenzahl: 482
- Erscheinungstermin: 30. November 2010
- Englisch
- Abmessung: 236mm x 155mm x 33mm
- Gewicht: 907g
- ISBN-13: 9780470587140
- ISBN-10: 0470587148
- Artikelnr.: 30589763
Kenny B. Lipkowitz is a recently retired Professor of Chemistry from North Dakota State University.
1. Brittle Fracture: From Elasticity Theory to Atomistic Simulations
(Stefano Giordano, Alessandro Mattoni, and Luciano Colombo). Introduction.
Essential Continuum Elasticity Theory. Conceptual Layout. The Concept of
Strain. The Concept of Stress. The Formal Structure of Elasticity Theory.
Constitutive Equations. The Isotropic and Homogeneous Elastic Body.
Governing Equations of Elasticity and Border Conditions. Elastic Energy.
Microscopic Theory of Elasticity. Conceptual Layout. Triangular Lattice
with Central Forces Only. Triangular Lattice with Two-Body and Three-Body
Interactions. Interatomic Potentials for Solid Mechanics. Atomic-Scale
Stress. Linear Elastic Fracture Mechanics. Conceptual Layout. Stress
Concentration. The Griffith Energy Criterion. Opening Modes and Stress
Intensity Factors. Some Three-Dimensional Configurations. Elastic Behavior
of Multi Fractured Solids. Atomistic View of Fracture. Atomistic
Investigations on Brittle Fracture. Conceptual Layout. Griffith Criterion
for Failure. Failure in Complex Systems. Stress Shielding at Crack-Tip.
Acknowledgments. Appendix: Notation. References. 2. Dissipative Particle
Dynamics (Igor V. Pivkin, Bruce Caswell, and George Em Karniadakis).
Introduction. Fundamentals of DPD. Mathematical Formulation. Units in DPD.
Thermostat and Schmidt Number. Integration Algorithms. Boundary Conditions.
Extensions of DPD. DPD with Energy Conservation. Fluid Particle Model. DPD
for Two-Phase Flows. Other Extensions. Applications. Polymer Solutions and
Melts. Binary Mixtures. Amphiphilic Systems. Red Cells in Microcirculation.
Summary. References. 3. Trajectory-Based Rare Event Simulations (Peter G.
Bolhuis and Christoph Dellago). Introduction. Simulation of Rare Events.
Rare Event Kinetics from Transition State Theory. The Reaction Coordinate
Problem. Accelerating Dynamics. Trajectory-Based Methods. Outline of the
Chapter. Transition State Theory. Statistical Mechanical Definitions. Rate
Constants. Rate Constants from Transition State Theory. Variational TST.
The Harmonic Approximation. Reactive Flux Methods. The Bennett-Chandler
Procedure. The Effective Positive Flux. The Ruiz-Montero-Frenkel-Brey
Method. Transition Path Sampling. Path Probability. Order Parameters.
Sampling the Path Ensemble. Shooting Move. Sampling Efficiency. Biasing the
Shooting Point. Aimless Shooting. Stochastic Dynamics Shooting Move.
Shifting Move. Flexible Time Shooting. Which Shooting Algorithm to Choose?
The Initial Pathway. The Complete Path Sampling Algorithm. Enhancement of
Sampling by Parallel Tempering. Multiple-State TPS. Transition Path
Sampling Applications. Computing Rates with Path Sampling. The Correlation
Function Approach. Transition Interface Sampling. Partial Path Sampling.
Replica Exchange TIS or Path Swapping. Forward Flux Sampling. Milestoning.
Discrete Path Sampling. Minimizing the Action. Nudged Elastic Band.
Action-Based Sampling. Transition Path Theory and the String Method.
Identifying the Mechanism from the Path Ensemble. Reaction Coordinate and
Committor. Transition State Ensemble and Committor Distributions. Genetic
Neural Networks. Maximum Likelihood Estimation. Conclusions and outlook.
Acknowledgments. References. 4. Understanding Metal/Metal Electrical
Contact Conductance from the Atomic to Continuum Scales (Douglas L.
Irving). Introduction. Factors That Influence Contact Resistance. Surface
Roughness. Local Heating. Intermixing and Interfacial Contamination.
Dimensions of Contacting Asperities. Computational Considerations.
Atomistic Methods. Calculating Conductance of Nanoscale Asperities. Hybrid
Multiscale Methods. Characterization of Defected Atoms. Selected Case
Studies. Conduction Through Metallic Nanowires. Multiscale Methods Applied
to Metal/Metal Contacts. Concluding Remarks. Acknowledgments. References.
5. Molecular Detailed Simulations of Lipid Bilayers (Max L. Berkowitz and
James T. Kindt). Introduction. Membrane Simulation Methodology. Force
Fields. Choice of the Ensemble. Verification of the Force Field. Monte
Carlo Simulation of Lipid Bilayers. Detailed Simulations of Bilayers
Containing Lipid Mixtures. Conclusions. References. 6. Semiclassical
Bohmian Dynamics (Sophya Garashchuk, Vitaly Rassolov, and Oleg Prezhdo).
Introduction. The Formalism and Its Features. The Trajectory Formulation.
Features of the Bohmian Formulation. The Classical Limit of the Schrödinger
Equation and the Semiclassical Regime of Bohmian Trajectories. Using
Quantum Trajectories in Dynamics of Chemical Systems. Bohmian
Quantum-Classical Dynamics. Mean-Field Ehrenfest Quantum-Classical
Dynamics. Quantum-Classical Coupling via Bohmian Particles. Numerical
Illustration of the Bohmian Quantum-Classical Dynamics. Properties of the
Bohmian Quantum-Classical Dynamics. Hybrid Bohmian Quantum-Classical
Phase-Space Dynamics. The Independent Trajectory Methods. The Derivative
Propagation Method. The Bohmian Trajectory Stability Approach. Calculation
of Energy Eigenvalues by Imaginary Time Propagation. Bohmian Mechanics with
Complex Action. Dynamics with the Globally Approximated Quantum Potential
(AQP). Global Energy-Conserving Approximation of the Nonclassical Momentum.
Approximation on Subspaces or Spatial Domains. Nonadiabatic Dynamics.
Toward Reactive Dynamics in Condensed Phase. Stabilization of Dynamics by
Balancing Approximation Errors. Bound Dynamics with Tunneling. Conclusions.
Acknowledgments. Appendix A: Conservation of Density within a Volume
Element. Appendix B: Quantum Trajectories in Arbitrary Coordinates.
Appendix C: Optimal Parameters of the Linearized Momentum on Spatial
Domains in Many Dimensions. References. 7. Prospects for Career
Opportunities in Computational Chemistry (Donald B. Boyd). Introduction and
Overview. Methodology and Results. Proficiencies in Demand. Analysis. An
Aside: Economics 101. Prognosis. Acknowledgments. References. Appendix:
List of Computational Molecular Scientists. Subject Index.
(Stefano Giordano, Alessandro Mattoni, and Luciano Colombo). Introduction.
Essential Continuum Elasticity Theory. Conceptual Layout. The Concept of
Strain. The Concept of Stress. The Formal Structure of Elasticity Theory.
Constitutive Equations. The Isotropic and Homogeneous Elastic Body.
Governing Equations of Elasticity and Border Conditions. Elastic Energy.
Microscopic Theory of Elasticity. Conceptual Layout. Triangular Lattice
with Central Forces Only. Triangular Lattice with Two-Body and Three-Body
Interactions. Interatomic Potentials for Solid Mechanics. Atomic-Scale
Stress. Linear Elastic Fracture Mechanics. Conceptual Layout. Stress
Concentration. The Griffith Energy Criterion. Opening Modes and Stress
Intensity Factors. Some Three-Dimensional Configurations. Elastic Behavior
of Multi Fractured Solids. Atomistic View of Fracture. Atomistic
Investigations on Brittle Fracture. Conceptual Layout. Griffith Criterion
for Failure. Failure in Complex Systems. Stress Shielding at Crack-Tip.
Acknowledgments. Appendix: Notation. References. 2. Dissipative Particle
Dynamics (Igor V. Pivkin, Bruce Caswell, and George Em Karniadakis).
Introduction. Fundamentals of DPD. Mathematical Formulation. Units in DPD.
Thermostat and Schmidt Number. Integration Algorithms. Boundary Conditions.
Extensions of DPD. DPD with Energy Conservation. Fluid Particle Model. DPD
for Two-Phase Flows. Other Extensions. Applications. Polymer Solutions and
Melts. Binary Mixtures. Amphiphilic Systems. Red Cells in Microcirculation.
Summary. References. 3. Trajectory-Based Rare Event Simulations (Peter G.
Bolhuis and Christoph Dellago). Introduction. Simulation of Rare Events.
Rare Event Kinetics from Transition State Theory. The Reaction Coordinate
Problem. Accelerating Dynamics. Trajectory-Based Methods. Outline of the
Chapter. Transition State Theory. Statistical Mechanical Definitions. Rate
Constants. Rate Constants from Transition State Theory. Variational TST.
The Harmonic Approximation. Reactive Flux Methods. The Bennett-Chandler
Procedure. The Effective Positive Flux. The Ruiz-Montero-Frenkel-Brey
Method. Transition Path Sampling. Path Probability. Order Parameters.
Sampling the Path Ensemble. Shooting Move. Sampling Efficiency. Biasing the
Shooting Point. Aimless Shooting. Stochastic Dynamics Shooting Move.
Shifting Move. Flexible Time Shooting. Which Shooting Algorithm to Choose?
The Initial Pathway. The Complete Path Sampling Algorithm. Enhancement of
Sampling by Parallel Tempering. Multiple-State TPS. Transition Path
Sampling Applications. Computing Rates with Path Sampling. The Correlation
Function Approach. Transition Interface Sampling. Partial Path Sampling.
Replica Exchange TIS or Path Swapping. Forward Flux Sampling. Milestoning.
Discrete Path Sampling. Minimizing the Action. Nudged Elastic Band.
Action-Based Sampling. Transition Path Theory and the String Method.
Identifying the Mechanism from the Path Ensemble. Reaction Coordinate and
Committor. Transition State Ensemble and Committor Distributions. Genetic
Neural Networks. Maximum Likelihood Estimation. Conclusions and outlook.
Acknowledgments. References. 4. Understanding Metal/Metal Electrical
Contact Conductance from the Atomic to Continuum Scales (Douglas L.
Irving). Introduction. Factors That Influence Contact Resistance. Surface
Roughness. Local Heating. Intermixing and Interfacial Contamination.
Dimensions of Contacting Asperities. Computational Considerations.
Atomistic Methods. Calculating Conductance of Nanoscale Asperities. Hybrid
Multiscale Methods. Characterization of Defected Atoms. Selected Case
Studies. Conduction Through Metallic Nanowires. Multiscale Methods Applied
to Metal/Metal Contacts. Concluding Remarks. Acknowledgments. References.
5. Molecular Detailed Simulations of Lipid Bilayers (Max L. Berkowitz and
James T. Kindt). Introduction. Membrane Simulation Methodology. Force
Fields. Choice of the Ensemble. Verification of the Force Field. Monte
Carlo Simulation of Lipid Bilayers. Detailed Simulations of Bilayers
Containing Lipid Mixtures. Conclusions. References. 6. Semiclassical
Bohmian Dynamics (Sophya Garashchuk, Vitaly Rassolov, and Oleg Prezhdo).
Introduction. The Formalism and Its Features. The Trajectory Formulation.
Features of the Bohmian Formulation. The Classical Limit of the Schrödinger
Equation and the Semiclassical Regime of Bohmian Trajectories. Using
Quantum Trajectories in Dynamics of Chemical Systems. Bohmian
Quantum-Classical Dynamics. Mean-Field Ehrenfest Quantum-Classical
Dynamics. Quantum-Classical Coupling via Bohmian Particles. Numerical
Illustration of the Bohmian Quantum-Classical Dynamics. Properties of the
Bohmian Quantum-Classical Dynamics. Hybrid Bohmian Quantum-Classical
Phase-Space Dynamics. The Independent Trajectory Methods. The Derivative
Propagation Method. The Bohmian Trajectory Stability Approach. Calculation
of Energy Eigenvalues by Imaginary Time Propagation. Bohmian Mechanics with
Complex Action. Dynamics with the Globally Approximated Quantum Potential
(AQP). Global Energy-Conserving Approximation of the Nonclassical Momentum.
Approximation on Subspaces or Spatial Domains. Nonadiabatic Dynamics.
Toward Reactive Dynamics in Condensed Phase. Stabilization of Dynamics by
Balancing Approximation Errors. Bound Dynamics with Tunneling. Conclusions.
Acknowledgments. Appendix A: Conservation of Density within a Volume
Element. Appendix B: Quantum Trajectories in Arbitrary Coordinates.
Appendix C: Optimal Parameters of the Linearized Momentum on Spatial
Domains in Many Dimensions. References. 7. Prospects for Career
Opportunities in Computational Chemistry (Donald B. Boyd). Introduction and
Overview. Methodology and Results. Proficiencies in Demand. Analysis. An
Aside: Economics 101. Prognosis. Acknowledgments. References. Appendix:
List of Computational Molecular Scientists. Subject Index.
1. Brittle Fracture: From Elasticity Theory to Atomistic Simulations
(Stefano Giordano, Alessandro Mattoni, and Luciano Colombo). Introduction.
Essential Continuum Elasticity Theory. Conceptual Layout. The Concept of
Strain. The Concept of Stress. The Formal Structure of Elasticity Theory.
Constitutive Equations. The Isotropic and Homogeneous Elastic Body.
Governing Equations of Elasticity and Border Conditions. Elastic Energy.
Microscopic Theory of Elasticity. Conceptual Layout. Triangular Lattice
with Central Forces Only. Triangular Lattice with Two-Body and Three-Body
Interactions. Interatomic Potentials for Solid Mechanics. Atomic-Scale
Stress. Linear Elastic Fracture Mechanics. Conceptual Layout. Stress
Concentration. The Griffith Energy Criterion. Opening Modes and Stress
Intensity Factors. Some Three-Dimensional Configurations. Elastic Behavior
of Multi Fractured Solids. Atomistic View of Fracture. Atomistic
Investigations on Brittle Fracture. Conceptual Layout. Griffith Criterion
for Failure. Failure in Complex Systems. Stress Shielding at Crack-Tip.
Acknowledgments. Appendix: Notation. References. 2. Dissipative Particle
Dynamics (Igor V. Pivkin, Bruce Caswell, and George Em Karniadakis).
Introduction. Fundamentals of DPD. Mathematical Formulation. Units in DPD.
Thermostat and Schmidt Number. Integration Algorithms. Boundary Conditions.
Extensions of DPD. DPD with Energy Conservation. Fluid Particle Model. DPD
for Two-Phase Flows. Other Extensions. Applications. Polymer Solutions and
Melts. Binary Mixtures. Amphiphilic Systems. Red Cells in Microcirculation.
Summary. References. 3. Trajectory-Based Rare Event Simulations (Peter G.
Bolhuis and Christoph Dellago). Introduction. Simulation of Rare Events.
Rare Event Kinetics from Transition State Theory. The Reaction Coordinate
Problem. Accelerating Dynamics. Trajectory-Based Methods. Outline of the
Chapter. Transition State Theory. Statistical Mechanical Definitions. Rate
Constants. Rate Constants from Transition State Theory. Variational TST.
The Harmonic Approximation. Reactive Flux Methods. The Bennett-Chandler
Procedure. The Effective Positive Flux. The Ruiz-Montero-Frenkel-Brey
Method. Transition Path Sampling. Path Probability. Order Parameters.
Sampling the Path Ensemble. Shooting Move. Sampling Efficiency. Biasing the
Shooting Point. Aimless Shooting. Stochastic Dynamics Shooting Move.
Shifting Move. Flexible Time Shooting. Which Shooting Algorithm to Choose?
The Initial Pathway. The Complete Path Sampling Algorithm. Enhancement of
Sampling by Parallel Tempering. Multiple-State TPS. Transition Path
Sampling Applications. Computing Rates with Path Sampling. The Correlation
Function Approach. Transition Interface Sampling. Partial Path Sampling.
Replica Exchange TIS or Path Swapping. Forward Flux Sampling. Milestoning.
Discrete Path Sampling. Minimizing the Action. Nudged Elastic Band.
Action-Based Sampling. Transition Path Theory and the String Method.
Identifying the Mechanism from the Path Ensemble. Reaction Coordinate and
Committor. Transition State Ensemble and Committor Distributions. Genetic
Neural Networks. Maximum Likelihood Estimation. Conclusions and outlook.
Acknowledgments. References. 4. Understanding Metal/Metal Electrical
Contact Conductance from the Atomic to Continuum Scales (Douglas L.
Irving). Introduction. Factors That Influence Contact Resistance. Surface
Roughness. Local Heating. Intermixing and Interfacial Contamination.
Dimensions of Contacting Asperities. Computational Considerations.
Atomistic Methods. Calculating Conductance of Nanoscale Asperities. Hybrid
Multiscale Methods. Characterization of Defected Atoms. Selected Case
Studies. Conduction Through Metallic Nanowires. Multiscale Methods Applied
to Metal/Metal Contacts. Concluding Remarks. Acknowledgments. References.
5. Molecular Detailed Simulations of Lipid Bilayers (Max L. Berkowitz and
James T. Kindt). Introduction. Membrane Simulation Methodology. Force
Fields. Choice of the Ensemble. Verification of the Force Field. Monte
Carlo Simulation of Lipid Bilayers. Detailed Simulations of Bilayers
Containing Lipid Mixtures. Conclusions. References. 6. Semiclassical
Bohmian Dynamics (Sophya Garashchuk, Vitaly Rassolov, and Oleg Prezhdo).
Introduction. The Formalism and Its Features. The Trajectory Formulation.
Features of the Bohmian Formulation. The Classical Limit of the Schrödinger
Equation and the Semiclassical Regime of Bohmian Trajectories. Using
Quantum Trajectories in Dynamics of Chemical Systems. Bohmian
Quantum-Classical Dynamics. Mean-Field Ehrenfest Quantum-Classical
Dynamics. Quantum-Classical Coupling via Bohmian Particles. Numerical
Illustration of the Bohmian Quantum-Classical Dynamics. Properties of the
Bohmian Quantum-Classical Dynamics. Hybrid Bohmian Quantum-Classical
Phase-Space Dynamics. The Independent Trajectory Methods. The Derivative
Propagation Method. The Bohmian Trajectory Stability Approach. Calculation
of Energy Eigenvalues by Imaginary Time Propagation. Bohmian Mechanics with
Complex Action. Dynamics with the Globally Approximated Quantum Potential
(AQP). Global Energy-Conserving Approximation of the Nonclassical Momentum.
Approximation on Subspaces or Spatial Domains. Nonadiabatic Dynamics.
Toward Reactive Dynamics in Condensed Phase. Stabilization of Dynamics by
Balancing Approximation Errors. Bound Dynamics with Tunneling. Conclusions.
Acknowledgments. Appendix A: Conservation of Density within a Volume
Element. Appendix B: Quantum Trajectories in Arbitrary Coordinates.
Appendix C: Optimal Parameters of the Linearized Momentum on Spatial
Domains in Many Dimensions. References. 7. Prospects for Career
Opportunities in Computational Chemistry (Donald B. Boyd). Introduction and
Overview. Methodology and Results. Proficiencies in Demand. Analysis. An
Aside: Economics 101. Prognosis. Acknowledgments. References. Appendix:
List of Computational Molecular Scientists. Subject Index.
(Stefano Giordano, Alessandro Mattoni, and Luciano Colombo). Introduction.
Essential Continuum Elasticity Theory. Conceptual Layout. The Concept of
Strain. The Concept of Stress. The Formal Structure of Elasticity Theory.
Constitutive Equations. The Isotropic and Homogeneous Elastic Body.
Governing Equations of Elasticity and Border Conditions. Elastic Energy.
Microscopic Theory of Elasticity. Conceptual Layout. Triangular Lattice
with Central Forces Only. Triangular Lattice with Two-Body and Three-Body
Interactions. Interatomic Potentials for Solid Mechanics. Atomic-Scale
Stress. Linear Elastic Fracture Mechanics. Conceptual Layout. Stress
Concentration. The Griffith Energy Criterion. Opening Modes and Stress
Intensity Factors. Some Three-Dimensional Configurations. Elastic Behavior
of Multi Fractured Solids. Atomistic View of Fracture. Atomistic
Investigations on Brittle Fracture. Conceptual Layout. Griffith Criterion
for Failure. Failure in Complex Systems. Stress Shielding at Crack-Tip.
Acknowledgments. Appendix: Notation. References. 2. Dissipative Particle
Dynamics (Igor V. Pivkin, Bruce Caswell, and George Em Karniadakis).
Introduction. Fundamentals of DPD. Mathematical Formulation. Units in DPD.
Thermostat and Schmidt Number. Integration Algorithms. Boundary Conditions.
Extensions of DPD. DPD with Energy Conservation. Fluid Particle Model. DPD
for Two-Phase Flows. Other Extensions. Applications. Polymer Solutions and
Melts. Binary Mixtures. Amphiphilic Systems. Red Cells in Microcirculation.
Summary. References. 3. Trajectory-Based Rare Event Simulations (Peter G.
Bolhuis and Christoph Dellago). Introduction. Simulation of Rare Events.
Rare Event Kinetics from Transition State Theory. The Reaction Coordinate
Problem. Accelerating Dynamics. Trajectory-Based Methods. Outline of the
Chapter. Transition State Theory. Statistical Mechanical Definitions. Rate
Constants. Rate Constants from Transition State Theory. Variational TST.
The Harmonic Approximation. Reactive Flux Methods. The Bennett-Chandler
Procedure. The Effective Positive Flux. The Ruiz-Montero-Frenkel-Brey
Method. Transition Path Sampling. Path Probability. Order Parameters.
Sampling the Path Ensemble. Shooting Move. Sampling Efficiency. Biasing the
Shooting Point. Aimless Shooting. Stochastic Dynamics Shooting Move.
Shifting Move. Flexible Time Shooting. Which Shooting Algorithm to Choose?
The Initial Pathway. The Complete Path Sampling Algorithm. Enhancement of
Sampling by Parallel Tempering. Multiple-State TPS. Transition Path
Sampling Applications. Computing Rates with Path Sampling. The Correlation
Function Approach. Transition Interface Sampling. Partial Path Sampling.
Replica Exchange TIS or Path Swapping. Forward Flux Sampling. Milestoning.
Discrete Path Sampling. Minimizing the Action. Nudged Elastic Band.
Action-Based Sampling. Transition Path Theory and the String Method.
Identifying the Mechanism from the Path Ensemble. Reaction Coordinate and
Committor. Transition State Ensemble and Committor Distributions. Genetic
Neural Networks. Maximum Likelihood Estimation. Conclusions and outlook.
Acknowledgments. References. 4. Understanding Metal/Metal Electrical
Contact Conductance from the Atomic to Continuum Scales (Douglas L.
Irving). Introduction. Factors That Influence Contact Resistance. Surface
Roughness. Local Heating. Intermixing and Interfacial Contamination.
Dimensions of Contacting Asperities. Computational Considerations.
Atomistic Methods. Calculating Conductance of Nanoscale Asperities. Hybrid
Multiscale Methods. Characterization of Defected Atoms. Selected Case
Studies. Conduction Through Metallic Nanowires. Multiscale Methods Applied
to Metal/Metal Contacts. Concluding Remarks. Acknowledgments. References.
5. Molecular Detailed Simulations of Lipid Bilayers (Max L. Berkowitz and
James T. Kindt). Introduction. Membrane Simulation Methodology. Force
Fields. Choice of the Ensemble. Verification of the Force Field. Monte
Carlo Simulation of Lipid Bilayers. Detailed Simulations of Bilayers
Containing Lipid Mixtures. Conclusions. References. 6. Semiclassical
Bohmian Dynamics (Sophya Garashchuk, Vitaly Rassolov, and Oleg Prezhdo).
Introduction. The Formalism and Its Features. The Trajectory Formulation.
Features of the Bohmian Formulation. The Classical Limit of the Schrödinger
Equation and the Semiclassical Regime of Bohmian Trajectories. Using
Quantum Trajectories in Dynamics of Chemical Systems. Bohmian
Quantum-Classical Dynamics. Mean-Field Ehrenfest Quantum-Classical
Dynamics. Quantum-Classical Coupling via Bohmian Particles. Numerical
Illustration of the Bohmian Quantum-Classical Dynamics. Properties of the
Bohmian Quantum-Classical Dynamics. Hybrid Bohmian Quantum-Classical
Phase-Space Dynamics. The Independent Trajectory Methods. The Derivative
Propagation Method. The Bohmian Trajectory Stability Approach. Calculation
of Energy Eigenvalues by Imaginary Time Propagation. Bohmian Mechanics with
Complex Action. Dynamics with the Globally Approximated Quantum Potential
(AQP). Global Energy-Conserving Approximation of the Nonclassical Momentum.
Approximation on Subspaces or Spatial Domains. Nonadiabatic Dynamics.
Toward Reactive Dynamics in Condensed Phase. Stabilization of Dynamics by
Balancing Approximation Errors. Bound Dynamics with Tunneling. Conclusions.
Acknowledgments. Appendix A: Conservation of Density within a Volume
Element. Appendix B: Quantum Trajectories in Arbitrary Coordinates.
Appendix C: Optimal Parameters of the Linearized Momentum on Spatial
Domains in Many Dimensions. References. 7. Prospects for Career
Opportunities in Computational Chemistry (Donald B. Boyd). Introduction and
Overview. Methodology and Results. Proficiencies in Demand. Analysis. An
Aside: Economics 101. Prognosis. Acknowledgments. References. Appendix:
List of Computational Molecular Scientists. Subject Index.