Reviews in Computational Chemistry, Volume 32 (eBook, PDF)

Redaktion: Parrill, Abby L.; Lipkowitz, Kenny B.

• Format: PDF

Produktbeschreibung

REVIEWS IN COMPUTATIONAL CHEMISTRY THE LATEST VOLUME IN THE REVIEWS IN COMPUTATIONAL CHEMISTRY SERIES, THE INVALUABLE REFERENCE TO METHODS AND TECHNIQUES IN COMPUTATIONAL CHEMISTRY Reviews in Computational Chemistry reference texts assist researchers in selecting and applying new computational chemistry methods to their own research. Bringing together writings from leading experts in various fields of computational chemistry, Volume 32 covers topics including global structure optimization, time-dependent density functional tight binding calculations, non-equilibrium self-assembly, cluster prediction, and molecular simulations of microphase formers and deep eutectic solvents. In keeping with previous books in the series, Volume 32 uses a non-mathematical style and tutorial-based approach that provides students and researchers with easy access to computational methods outside their area of expertise. The chapters comprising Volume 32 are connected by two themes: methods that can be broadly applied to a variety of systems, and special considerations required when modeling specific system types. Each in-depth chapter contains background and theory, strategies for using the methods correctly, mini-tutorials and best practices, and critical literature reviews highlighting advanced applications. Essential reading for both newcomers and experts in the area of molecular modeling, this state-of-the-art resource: * Covers topics such as non-deterministic global optimization (NDGO) approaches and excited-state dynamics calculations * Contains a detailed overview of deep eutectic solvents (DESs) and simulation methods * Presents methodologies for investigating chemical systems that form microphases with periodic morphologies such as lamellae and cylinders * Features step-by-step tutorials on applying techniques to probe and understand the chemical dynamics exhibited in a system * Includes detailed subject indices on each volume in the series and up-to-date compendiums of molecular modeling software, services, programs, suppliers, and other useful information Reviews in Computational Chemistry, Volume 32 is a must-have guide for computational chemists, theoretical chemists, pharmaceutical chemists, biological chemists, chemical engineers, researchers in academia and industry, and graduate students involved in molecular modeling.

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Produktdetails

• Verlag: John Wiley & Sons
• Seitenzahl: 256
• Erscheinungstermin: 18. Februar 2022
• Englisch
• ISBN-13: 9781119625889
• Artikelnr.: 63511035

Autorenporträt

ABBY L. PARRILL, PhD, is Professor of Chemistry in the Department of Chemistry and Dean of the College of Arts and Sciences at the University of Memphis. Her research interests are in bioorganic chemistry, protein modeling, NMR Spectroscopy, and rational ligand design and synthesis. She has given more than 100 presentations and authored numerous papers and books. KENNY B. LIPKOWITZ, PhD, was one of the founding co-editors of Reviews in Computational Chemistry. He spent 28 years as an academician and then moved to the Office of Naval Research, where he is currently a Program Manager in Computer-Aided Materials Design.

Inhaltsangabe

List of Contributors ix

Preface xi

Contributors to Previous Volumes xv

1 Non-Deterministic Global Structure Optimization: An Introductory Tutorial 1
Bernd Hartke

List of abbreviations 1

Introduction 2

The Need for Structural Optimization 2

Search Space is Vast 3

Deterministic vs Non-Deterministic Search 5

Fundamental Take-Home Lessons 8

A Closer Look at Some NDGO Background Details 8

Too Inspired by Nature 8

No Free Lunch 11

NDGO Algorithm Comparisons 14

Barrier Crossing 15

Old vs New Machine Learning 19

Take-Home Lessons for NDGO Background Details 20

General Guidelines for NDGO Applications 21

Brief Summary of Some Fundamental NDGO Algorithm Ideas 21

NDGO Method Design Choices 22

NDGO Tips for Absolute Beginners 28

Things to Do, and Pitfalls to Avoid 31

Recent Highlights 32

References 34

2 Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems 45
Sharma S.R.K.C. Yamijala, Ma. Belén Oviedo, and Bryan M. Wong

Introduction 45

Real-Time Time-Dependent DFTB (RT-TDDFTB) 46

Theory and Methodology 46

Tutorial on RT-TDDFTB Electron Dynamics for a Naphthalene Molecule 49

Absorption Spectrum for Naphthalene 49

Electron Dynamics of Naphthalene with a Laser-Type Perturbation 51

RT-TDDFTB Electron Dynamics of a Realistic Large Systems 51

DFTB-Based Nonadiabatic Electron Dynamics 59

Adiabatic vs Nonadiabatic Dynamics 59

Equations Governing Nonadiabatic Electron Dynamics 61

The Classical Path Approximation 62

Surface Hopping and Fewest Switches Criterion 63

Implementation Details of CPA-FSSH-DFTB 65

Post-processing Tools 67

Computational Details 67

An Example on Charge Transfer Dynamics in Organic Photovoltaics 68

Conclusion and Outlook 72

Acknowledgments 72

References 73

3 Advances in the Molecular Simulation of Microphase Formers 81
Patrick Charbonneau and Kai Zhang

Introduction 81

Block Copolymers 83

Surfactants and Microemulsions 84

Lattice Spin Systems 87

Colloidal Suspensions 87

Other Examples 90

Field Theory of Microphase Formation 90

Molecular Simulations and Challenges 91

Simulating Periodic Microphases 93

Expanded Thermodynamics 94

Thermodynamic Integration for Microphases 95

Ghost Particle/Cluster Switching Method 100

Cluster Volume Moves 103

Determining Phase Transitions 105

Simulations of Disordered Microphases 106

Wolff-Like Cluster Algorithms 106

Virtual Cluster Moves 107

Aggregation Volume Biased (AVB) Moves 109

Morphological Crossovers in the Disordered Regime 110

Microphase Formers Solved by Molecular Simulations 112

One-Dimensional Models 112

Lattice Spin Models 113

Colloidal Models 117

Conclusion 118

Free Energy of an Ideal Gas in a Field 119

Constant pressure Simulations of Particles in A Field 120

Virial Coefficients of Particles in a Field 120

Acknowledgments 122

References 122

4 Molecular Simulations of Deep Eutectic Solvents: A Perspective on Structure, Dynamics, and Physical Properties 135
Shalini J. Rukmani, Brian W. Doherty, Orlando Acevedo, and Coray M. Colina

Introduction 135

Deep Eute