Reviews in computational chemistry. Volume 32 (2022)

• Record Type: Book
• Further Information: Note: Abby L. Parrill, Kenny B. Lipkowitz.
• Editors: Parrill, Abby L; Lipkowitz, Kenny B
• Contents: 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
• Edition: 1st
• Publisher Details: Hoboken : John Wiley & Sons, Inc
• Publication Date: 2022
• Extent: 1 online resource
• Subjects: 542.85; Chemistry -- Data processing; Chemistry -- Mathematics
• Languages: English
• ISBNs: 9781119625940
• Related ISBNs: 9781119625896
• Notes: Note: Description based on CIP data; resource not viewed.
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