John Wiley & Sons Reviews in Computational Chemistry, Volume 32 Cover REVIEWS IN COMPUTATIONAL CHEMISTRY THE LATEST VOLUME IN THE REVIEWS IN COMPUTATIONAL CHEMISTRY SERI.. Product #: 978-1-119-62589-6 Regular price: $254.21 $254.21 In Stock

Reviews in Computational Chemistry, Volume 32

Parrill, Abby L. / Lipkowitz, Kenny B. (Editor)

Reviews in Computational Chemistry (Series Nr. 32)

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1. Edition March 2022
256 Pages, Hardcover
Wiley & Sons Ltd

ISBN: 978-1-119-62589-6
John Wiley & Sons

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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.

List of Contributors

Preface

Contributors to Previous Volumes

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

Introduction

The Need for Structural Optimization

Search Space is Vast

Deterministic vs. Non-deterministic Search

Fundamental Take-home Lessons

A Closer Look at Some NDGO Background Details

Too Inspired by Nature

No Free Lunch

NDGO Algorithm Comparisons

Barrier Crossing

Old vs. New Machine Learning

Take-home Lessons for NDGO Background Details

General Guidelines for NDGO Applications

Brief Summary of some Fundamental NDGO Algorithm Ideas

NDGO Method Design Choices

NDGO Tips for Absolute Beginners

Things to Do, and Pitfalls to Avoid

Recent Highlights

References

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

Introduction

Real-time Time-dependent DFTB (RT-TDDFTB)

Theory and Methodology

Tutorial on RT-TDDFTB Electron Dynamics for a Naphthalene Molecule

Absorption Spectrum for Naphthalene

Electron Dynamics of Naphthalene with a Laser-Type Perturbation

RT-TDDFTB Electron Dynamics of a Realistic Large System

DFTB-based Nonadiabatic Electron Dynamics

Adiabatic vs. Nonadiabatic Dynamics

Equations Governing Nonadiabatic Electron Dynamics

The Classical Path Approximation

Surface Hopping and Fewest Switches Criterion

Implementation Details of CPA-FSSH-DFTB

Post-processing Tools

Computational Details

An Example on Charge Transfer Dynamics in Organic Photovoltaics

Conclusion and Outlook

Acknowledgements

References

3. Advances in the Molecular Simulation of Microphase Formers
Patrick Charbonneau and Zhai Khang

Introduction

Block Copolymers

Surfactants and Microemulsions

Lattice Spin Systems

Colloidal Suspensions

Other Examples

Field Theory of Microphase Formation

Molecular Simulations and Challenges

Simulating Periodic Microphases

Expanded Thermodynamics

Thermodynamic Integration for Microphases

Ghost Particle/Cluster Switching Method

Cluster Volume Moves

Determining Phase Transitions

Simulations of Disordered Microphases

Wolff-Like Cluster Algorithms

Virtual Cluster Moves

Aggregation Volume Biased (AVB) Moves

Morphological Crossovers in the Disordered Regime

Microphase Formers Solved by Molecular Simulations

One-Dimensional Models

Lattice Spin Models

Colloidal Models

Conclusion

Appendices

Free Energy of an Ideal Gas in a Field

Constant Pressure Simulations of Particles in a Field

Virial Coefficients of Particles in a Field

Acknowledgments

References

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

Introduction

Deep Eutectic Solvents

Definition of Deep Eutectic Solvents

DES as Ionic Liquid Analogues

Molecular Structure of DESs and Type of Interactions

Types of DES

Molecular Simulation Methods

An Overview of Ab Initio Methods

Classical Molecular Dynamics at the Atomic Level

Non-polarizable Force Fields used for DES Simulations

Physical Properties

Liquid Density

Volume Expansivity

Surface Tension

Thermodynamic Properties

Heat Capacity

Heats of Vaporization

Isothermal Compressibility

Transport Properties

Viscosity

Diffusion Coefficients

Deep Eutectic Solvent Structure

Radial Distribution Functions

Hydrogen Bond Analysis

Spatial Distribution Functions

Application of DES through Simulation

Gas Sorption Studies on DES

DES Interactions at Metal Surfaces

Proteins in DES

Summary

Acknowledgements

References

Index
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.

A. L. Parrill, University of Memphis, TN; K. B. Lipkowitz, Office of Naval Research, Arlington, VA, USA