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Entropy-Enthalpy Compensation : Finding a Methodological Common Denominator Through Probability, Statistics, and Physics
| Entropy-Enthalpy Compensation : Finding a Methodological Common Denominator Through Probability, Statistics, and Physics |
| Autore | Starikov Evgeni |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Milton, : Jenny Stanford Publishing, 2020 |
| Descrizione fisica | 1 online resource (xvii, 398 pages) |
| Disciplina |
536.73
536.7 |
| Altri autori (Persone) |
NordénBengt <1945->
TanakaShigenori |
| Soggetto topico |
Entropy
Enthalpy Molecular dynamics |
| ISBN |
1-00-305625-3
1-000-09198-8 1-003-05625-3 1-000-09186-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Cover -- Half Title -- Title Page -- Copyright Page -- Dedication -- Contents -- Preface -- 1. Entropy-Enthalpy Compensation and Exploratory Factor Analysis of Correlations: Are There Common Points? -- 1.1 Introduction -- 1.2 Results and Discussion -- 1.2.1 Macroscopic Thermodynamics Considered from the Standpoint of van der Waals Equation of State -- 1.2.2 Correctness of Our Macroscopic-Thermodynamic Approach -- 1.2.3 What Is the Actual Difference between Gibbs and Helmholtz Functions? -- 1.2.4 The Actual Physical Sense of the EEC -- 1.2.5 Statistical-Mechanical Standpoint
1.2.6 What Is the Actual Probability Distribution behind the Statistical Mechanics? -- 1.2.7 Bayesian Statistical Thermodynamics of Real Gases -- 1.2.8 Applicability of Linhart's Approach to Real Gases -- 1.2.9 Is There Some Physical Connection between Boltzmann's and Gibbs' Entropy Formulae? -- 1.2.10 Can Our Approach Be Really Productive? -- 1.2.11 A Methodological Perspective -- 1.2.12 What Is the Actual Zest of Our Approach? -- 1.3 Conclusions -- 1.4 Outlook -- Appendix 1 to Chapter -- Appendix 2 to Chapter 1: Methodological Roots and Significance of Energetics -- A2.1 Introduction A2.2 Energetics Is a Generally Applicable Concept -- A2.2.1 Foreword -- A2.2.2 The First Definition of Entropy -- A2.2.3 Introduction and Preliminary Concepts -- A2.2.4 Succinct Presentation of Thermodynamic Principles -- A2.2.4.1 Joule-Mayer principle -- A2.2.4.2 Principle of Carnot-Clausius -- A2.2.5 Energy and the Forms of Sensitivity -- A2.2.6 Third Part -- A2.2.6.1 The muscle system and energetics -- A2.2.6.2 Analogy between the muscle system and the nervous system -- A2.2.6.3 Energetics and the nervous system -- A2.2.6.4 Energetics and the nervous system (Continued) A2.2.7 Thermodynamic Design of Some Mental Situations -- A2.2.8 Summary and Conclusions -- A2.3 Our General Conclusion -- A2.3.1 The Balance of Bodies: Types of Body Balance -- A2.3.2 Our Immediate Comment -- A2.4 How to Employ the Ideas of Energetics: A Methodological Reiteration -- A2.4.1 How to Make a Mechanical Theory of Mental Phenomena -- A2.4.2 -- A2.4.3 -- A2.4.4 -- A2.4.5 The Senses: Theory of the Consecutive Images -- A2.4.6 Demential Law by Paul Janet -- A2.4.7 Psychoses -- A2.4.8 Mechanical Representation of Psychic Phenomena -- A2.4.8.1 Mechanism of dementia A2.4.8.2 Mechanism of sensations -- A2.4.8.3 Mechanism of psychoses -- A2.4.8.4 Consequences -- A2.4.8.5 Influence of the cerebral inertia coefficient -- A2.4.9 Conclusion -- Appendix 3 to Chapter 1: A Methodological Outlook -- 2. Polynomial Exploratory Factor Analysis on Molecular Dynamics Trajectory of the Ras-GAP System: A Possible Theoretical Approach to Enzyme Engineering -- 2.1 Introduction -- 2.2 Results and Discussion -- 2.2.1 Linear Exploratory Factor Analysis Results -- 2.2.2 Nonlinear Exploratory Factor Analysis Results -- 2.3 Detailed Description of the Method |
| Record Nr. | UNINA-9910860841903321 |
Starikov Evgeni
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| Milton, : Jenny Stanford Publishing, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in quantum Monte Carlo methods . Part II [[electronic resource] /] / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka
| Recent advances in quantum Monte Carlo methods . Part II [[electronic resource] /] / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka |
| Pubbl/distr/stampa | Singapore ; ; River Edge, NJ, : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (329 p.) |
| Disciplina | 519.282 |
| Altri autori (Persone) |
LesterW. A
RothsteinStuart M TanakaShigenori |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Monte Carlo method
Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-92833-X
9786611928339 981-277-569-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PREFACE; INTRODUCTION; CONTENTS; Theory/Algorithm Development; WHAT DO WE KNOW ABOUT WAVE FUNCTION NODES?; 1 Introduction; 1.1 Nodes and the Sign Problem; 1.2 The Plan of Attack; 1.3 The Helium Triplet; 1.4 Nodal Conjectures; 2 Lithium Atom Ground State; 3 Beryllium Atom; 3.1 Numerical Arguments and Mathematica® Cross-Sections; 3.2 Proof That Four-Electron 'S Atomic Ground States Have Only Two Nodal Regions; 4 Conclusions; 5 References; INTERATOMIC FORCES AND CORRELATED SAMPLING IN QUANTUM MONTE CARLO; 1 Introduction; 2 Correlated sampling in variational Monte Carlo
2.1 Space-warp coordinate transformation3 Correlated sampling in diffusion Monte Carlo; 3.1 An impractical route to DMC correlated sampling; 3.2 Our accurate and efficient algorithm; 4 Secondary geometry wave functions; 5 Results; 6 Comparison to variance-reduced Hellman-Feynman method; 7 Conclusions; Acknowledgments; References; IMPROVED SCALING IN DIFFUSION QUANTUM MONTE CARLO WITH LOCALIZED MOLECULAR ORBITALS; 1 Introduction; 2 The Diffusion Quantum Monte Carlo Method; 3 Scaling of the Algorithm; 4 Test Calculations for Linear Hydrocarbons; 5 Conclusion; Acknowledgments; References A REMEDY FOR THE NEGATIVE SIGN PROBLEM IN THE AUXILIARY FIELD QUANTUM MONTE CARLO METHOD1 Introduction; 2 The negative sign problem; 3 The adaptive sampling method; 4 Comparisons with other approximations; 5 Results; 6 Summary; Acknowledgments; References; Properties of Ground State Atoms and Molecules; THE BERYLLIUM ATOM REVISITED; 1 Introduction; 2 Wavefunction Forms; 3 Properties; 4 Conclusions; 5 Acknowledgments; References; QUANTUM MONTE CARLO STUDY OF THE STATIC ELECTRICAL PROPERTIES OF H AND He; 1 Introduction; 2 Theory; 2.1 Exact expectation values; 2.2 Electrical properties 2.3 Quantum Monte Carlo estimates3 Technical details; 3.1 Trial functions; 3.2 Design of the simulation; 3.3 Truncations; 4 Discussion and conclusions; Acknowledgments; Appendix 1; Appendix 2; References; AB INITIO APPROACH TO VIBRATIONAL PROPERTIES AND QUANTUM DYNAMICS OF MOLECULES; 1 Introduction; 2 Variational Quantum Monte Carlo Approach to Molecular Structures and Dynamics; 3 Nuclear Quantum Effects; 4 Concluding Remarks; Acknowledgments; References; Excited Electronic States EFFICIENT IMPLEMENTATION OF THE PROJECTION OPERATOR IMAGINARY TIME SPECTRAL EVOLUTION (POITSE) METHOD FOR EXCITED STATES1 Introduction; 2 Computational Methodology; 2.1 Theory; 3 Examples; 3.1 NH3 Inversion; 3.2 4He-Benzene Dimer; 4 Conclusion; Acknowledgments; References; Trial function optimization for excited states of van der Waals clusters; 1 Introduction; 2 One state; 3 Several states; 4 Elementary basis functions; 5 Reduction of variational errors; 6 Results; 7 Discussion; Acknowledgments; References; Quantum Monte Carlo Calculations for Excited Electronic States; 1 Introduction 2 VMC and DMC for Excited States |
| Record Nr. | UNINA-9910454072803321 |
| Singapore ; ; River Edge, NJ, : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in quantum Monte Carlo methods . Part II [[electronic resource] /] / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka
| Recent advances in quantum Monte Carlo methods . Part II [[electronic resource] /] / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka |
| Pubbl/distr/stampa | Singapore ; ; River Edge, NJ, : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (329 p.) |
| Disciplina | 519.282 |
| Altri autori (Persone) |
LesterWilliam A., Jr., <1937->
RothsteinStuart M TanakaShigenori |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Monte Carlo method
Quantum chemistry |
| ISBN |
1-281-92833-X
9786611928339 981-277-569-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PREFACE; INTRODUCTION; CONTENTS; Theory/Algorithm Development; WHAT DO WE KNOW ABOUT WAVE FUNCTION NODES?; 1 Introduction; 1.1 Nodes and the Sign Problem; 1.2 The Plan of Attack; 1.3 The Helium Triplet; 1.4 Nodal Conjectures; 2 Lithium Atom Ground State; 3 Beryllium Atom; 3.1 Numerical Arguments and Mathematica® Cross-Sections; 3.2 Proof That Four-Electron 'S Atomic Ground States Have Only Two Nodal Regions; 4 Conclusions; 5 References; INTERATOMIC FORCES AND CORRELATED SAMPLING IN QUANTUM MONTE CARLO; 1 Introduction; 2 Correlated sampling in variational Monte Carlo
2.1 Space-warp coordinate transformation3 Correlated sampling in diffusion Monte Carlo; 3.1 An impractical route to DMC correlated sampling; 3.2 Our accurate and efficient algorithm; 4 Secondary geometry wave functions; 5 Results; 6 Comparison to variance-reduced Hellman-Feynman method; 7 Conclusions; Acknowledgments; References; IMPROVED SCALING IN DIFFUSION QUANTUM MONTE CARLO WITH LOCALIZED MOLECULAR ORBITALS; 1 Introduction; 2 The Diffusion Quantum Monte Carlo Method; 3 Scaling of the Algorithm; 4 Test Calculations for Linear Hydrocarbons; 5 Conclusion; Acknowledgments; References A REMEDY FOR THE NEGATIVE SIGN PROBLEM IN THE AUXILIARY FIELD QUANTUM MONTE CARLO METHOD1 Introduction; 2 The negative sign problem; 3 The adaptive sampling method; 4 Comparisons with other approximations; 5 Results; 6 Summary; Acknowledgments; References; Properties of Ground State Atoms and Molecules; THE BERYLLIUM ATOM REVISITED; 1 Introduction; 2 Wavefunction Forms; 3 Properties; 4 Conclusions; 5 Acknowledgments; References; QUANTUM MONTE CARLO STUDY OF THE STATIC ELECTRICAL PROPERTIES OF H AND He; 1 Introduction; 2 Theory; 2.1 Exact expectation values; 2.2 Electrical properties 2.3 Quantum Monte Carlo estimates3 Technical details; 3.1 Trial functions; 3.2 Design of the simulation; 3.3 Truncations; 4 Discussion and conclusions; Acknowledgments; Appendix 1; Appendix 2; References; AB INITIO APPROACH TO VIBRATIONAL PROPERTIES AND QUANTUM DYNAMICS OF MOLECULES; 1 Introduction; 2 Variational Quantum Monte Carlo Approach to Molecular Structures and Dynamics; 3 Nuclear Quantum Effects; 4 Concluding Remarks; Acknowledgments; References; Excited Electronic States EFFICIENT IMPLEMENTATION OF THE PROJECTION OPERATOR IMAGINARY TIME SPECTRAL EVOLUTION (POITSE) METHOD FOR EXCITED STATES1 Introduction; 2 Computational Methodology; 2.1 Theory; 3 Examples; 3.1 NH3 Inversion; 3.2 4He-Benzene Dimer; 4 Conclusion; Acknowledgments; References; Trial function optimization for excited states of van der Waals clusters; 1 Introduction; 2 One state; 3 Several states; 4 Elementary basis functions; 5 Reduction of variational errors; 6 Results; 7 Discussion; Acknowledgments; References; Quantum Monte Carlo Calculations for Excited Electronic States; 1 Introduction 2 VMC and DMC for Excited States |
| Record Nr. | UNINA-9910782281803321 |
| Singapore ; ; River Edge, NJ, : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances in quantum Monte Carlo methods . Part II / / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka
| Recent advances in quantum Monte Carlo methods . Part II / / edited by William A. Lester, Jr., Stuart M. Rothstein, Shigenori Tanaka |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore ; ; River Edge, NJ, : World Scientific, 2002 |
| Descrizione fisica | 1 online resource (329 p.) |
| Disciplina | 519.282 |
| Altri autori (Persone) |
LesterW. A
RothsteinStuart M TanakaShigenori |
| Collana | Recent advances in computational chemistry |
| Soggetto topico |
Monte Carlo method
Quantum chemistry |
| ISBN |
1-281-92833-X
9786611928339 981-277-569-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PREFACE; INTRODUCTION; CONTENTS; Theory/Algorithm Development; WHAT DO WE KNOW ABOUT WAVE FUNCTION NODES?; 1 Introduction; 1.1 Nodes and the Sign Problem; 1.2 The Plan of Attack; 1.3 The Helium Triplet; 1.4 Nodal Conjectures; 2 Lithium Atom Ground State; 3 Beryllium Atom; 3.1 Numerical Arguments and Mathematica® Cross-Sections; 3.2 Proof That Four-Electron 'S Atomic Ground States Have Only Two Nodal Regions; 4 Conclusions; 5 References; INTERATOMIC FORCES AND CORRELATED SAMPLING IN QUANTUM MONTE CARLO; 1 Introduction; 2 Correlated sampling in variational Monte Carlo
2.1 Space-warp coordinate transformation3 Correlated sampling in diffusion Monte Carlo; 3.1 An impractical route to DMC correlated sampling; 3.2 Our accurate and efficient algorithm; 4 Secondary geometry wave functions; 5 Results; 6 Comparison to variance-reduced Hellman-Feynman method; 7 Conclusions; Acknowledgments; References; IMPROVED SCALING IN DIFFUSION QUANTUM MONTE CARLO WITH LOCALIZED MOLECULAR ORBITALS; 1 Introduction; 2 The Diffusion Quantum Monte Carlo Method; 3 Scaling of the Algorithm; 4 Test Calculations for Linear Hydrocarbons; 5 Conclusion; Acknowledgments; References A REMEDY FOR THE NEGATIVE SIGN PROBLEM IN THE AUXILIARY FIELD QUANTUM MONTE CARLO METHOD1 Introduction; 2 The negative sign problem; 3 The adaptive sampling method; 4 Comparisons with other approximations; 5 Results; 6 Summary; Acknowledgments; References; Properties of Ground State Atoms and Molecules; THE BERYLLIUM ATOM REVISITED; 1 Introduction; 2 Wavefunction Forms; 3 Properties; 4 Conclusions; 5 Acknowledgments; References; QUANTUM MONTE CARLO STUDY OF THE STATIC ELECTRICAL PROPERTIES OF H AND He; 1 Introduction; 2 Theory; 2.1 Exact expectation values; 2.2 Electrical properties 2.3 Quantum Monte Carlo estimates3 Technical details; 3.1 Trial functions; 3.2 Design of the simulation; 3.3 Truncations; 4 Discussion and conclusions; Acknowledgments; Appendix 1; Appendix 2; References; AB INITIO APPROACH TO VIBRATIONAL PROPERTIES AND QUANTUM DYNAMICS OF MOLECULES; 1 Introduction; 2 Variational Quantum Monte Carlo Approach to Molecular Structures and Dynamics; 3 Nuclear Quantum Effects; 4 Concluding Remarks; Acknowledgments; References; Excited Electronic States EFFICIENT IMPLEMENTATION OF THE PROJECTION OPERATOR IMAGINARY TIME SPECTRAL EVOLUTION (POITSE) METHOD FOR EXCITED STATES1 Introduction; 2 Computational Methodology; 2.1 Theory; 3 Examples; 3.1 NH3 Inversion; 3.2 4He-Benzene Dimer; 4 Conclusion; Acknowledgments; References; Trial function optimization for excited states of van der Waals clusters; 1 Introduction; 2 One state; 3 Several states; 4 Elementary basis functions; 5 Reduction of variational errors; 6 Results; 7 Discussion; Acknowledgments; References; Quantum Monte Carlo Calculations for Excited Electronic States; 1 Introduction 2 VMC and DMC for Excited States |
| Record Nr. | UNINA-9910809291903321 |
| Singapore ; ; River Edge, NJ, : World Scientific, 2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Recent advances of the fragment molecular orbital method : enhanced performance and applicability / / Yuji Mochizuki, Shigenori Tanaka, Kaori Fukuzawa, editors
| Recent advances of the fragment molecular orbital method : enhanced performance and applicability / / Yuji Mochizuki, Shigenori Tanaka, Kaori Fukuzawa, editors |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Gateway East, Singapore : , : Springer, , [2021] |
| Descrizione fisica | 1 online resource (XI, 616 p. 269 illus., 231 illus. in color.) |
| Disciplina | 541.28 |
| Soggetto topico | Quantum chemistry |
| ISBN | 981-15-9235-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part 1: Positioning of FMO -- Fragment molecular orbital method as cluster expansion -- Comparison of various fragmentation methods for quantum chemical calculations of large molecular systems -- Part 2: Programs -- Recent development of the fragment molecular orbital method in GAMESS -- The ABINIT-MP program -- PAICS: Development of An Open-Source Software of Fragment Molecular Orbital Method for Biomolecule -- Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration -- Part 3: Pharmaceutical activities -- How to perform FMO calculation in Drug Discovery -- FMO drug design consortium -- Development of an automated FMO calculation protocol to construction of FMO database -- Application of FMO to ligand design: SBDD, FBDD, and protein–protein interaction -- Drug Discovery Screening by Combination of X-ray Crystal Structure Analysis and FMO Calculation -- Cooperative study combining X-ray crystal structure analysis and FMO calculation: Interaction analysis of FABP4 inhibitors -- Application of FMO for protein-ligand binding affinity prediction -- Recent Advances of In Silico Drug Discovery: Integrated Systems of Informatics and Simulation -- Pharmaceutical Industry - Academia Cooperation -- Elucidating the efficacy of clinical drugs using FMO -- Application of Fragment Molecular Orbital Calculations to Functional Analysis of Enzymes -- AnalysisFMO toolkit: A PyMOL plugin for 3D-visualization of interaction energies in proteins (3D-VIEP) calculated by the FMO method -- Part 4: New methods and applications -- FMO interfaced with Molecular Dynamics simulation -- Linear Combination of Molecular Orbitals of Fragments (FMO-LCMO) Method: Its Application to Charge Transfer Studies -- Modeling of solid and surface -- Development of the analytic second derivatives for the fragment molecular orbital method -- The FMO-DFTB Method -- Self-consistent treatment of solvation structure with electronic structure based on 3D-RISM theory -- New methodology and framework -- New methodology and framework Information science-assisted analysis of FMO results for Drug Design -- Extension to multiscale simulations -- FMO-based investigations of excited-state dynamics in molecular aggregates -- Application of the fragment molecular orbital method to organic charge transport materials in xerography: a feasibility study and a charge mobility analysis -- Group molecular orbital method and Python-based programming approach -- Multi-level parallelization of the fragment molecular orbital method in GAMESS. |
| Record Nr. | UNINA-9910483296403321 |
| Gateway East, Singapore : , : Springer, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||