{"product_id":"reviews-in-computational-chemistry-volume-32-isbn-9781119625896","title":"Reviews in Computational Chemistry, Volume 32","description":"\u003cb\u003eREVIEWS IN COMPUTATIONAL CHEMISTRY\u003c\/b\u003e \u003cp\u003e\u003cb\u003eTHE LATEST VOLUME IN THE \u003ci\u003eREVIEWS IN COMPUTATIONAL CHEMISTRY\u003c\/i\u003e SERIES, THE INVALUABLE REFERENCE TO METHODS AND TECHNIQUES IN COMPUTATIONAL CHEMISTRY\u003c\/b\u003e  \u003c\/p\u003e\u003cp\u003e\u003ci\u003eReviews in Computational Chemistry\u003c\/i\u003e 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, V\u003ci\u003eolume 32\u003c\/i\u003e 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, \u003ci\u003eVolume 32\u003c\/i\u003e 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.  \u003c\/p\u003e\u003cp\u003eThe chapters comprising \u003ci\u003eVolume 32\u003c\/i\u003e 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:  \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eCovers topics such as non-deterministic global optimization (NDGO) approaches and excited-state dynamics calculations\u003c\/li\u003e \u003cli\u003eContains a detailed overview of deep eutectic solvents (DESs) and simulation methods\u003c\/li\u003e \u003cli\u003ePresents methodologies for investigating chemical systems that form microphases with periodic morphologies such as lamellae and cylinders\u003c\/li\u003e \u003cli\u003eFeatures step-by-step tutorials on applying techniques to probe and understand the chemical dynamics exhibited in a system\u003c\/li\u003e \u003cli\u003eIncludes 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\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003e\u003ci\u003eReviews in Computational Chemistry, Volume 32\u003c\/i\u003e 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. \u003c\/p\u003e\u003cp\u003eList of Contributors ix\u003c\/p\u003e \u003cp\u003ePreface xi\u003c\/p\u003e \u003cp\u003eContributors to Previous Volumes xv\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Non-Deterministic Global Structure Optimization: An Introductory Tutorial 1\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eBernd Hartke\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eList of abbreviations 1\u003c\/p\u003e \u003cp\u003eIntroduction 2\u003c\/p\u003e \u003cp\u003eThe Need for Structural Optimization 2\u003c\/p\u003e \u003cp\u003eSearch Space is Vast 3\u003c\/p\u003e \u003cp\u003eDeterministic vs Non-Deterministic Search 5\u003c\/p\u003e \u003cp\u003eFundamental Take-Home Lessons 8\u003c\/p\u003e \u003cp\u003eA Closer Look at Some NDGO Background Details 8\u003c\/p\u003e \u003cp\u003eToo Inspired by Nature 8\u003c\/p\u003e \u003cp\u003eNo Free Lunch 11\u003c\/p\u003e \u003cp\u003eNDGO Algorithm Comparisons 14\u003c\/p\u003e \u003cp\u003eBarrier Crossing 15\u003c\/p\u003e \u003cp\u003eOld vs New Machine Learning 19\u003c\/p\u003e \u003cp\u003eTake-Home Lessons for NDGO Background Details 20\u003c\/p\u003e \u003cp\u003eGeneral Guidelines for NDGO Applications 21\u003c\/p\u003e \u003cp\u003eBrief Summary of Some Fundamental NDGO Algorithm Ideas 21\u003c\/p\u003e \u003cp\u003eNDGO Method Design Choices 22\u003c\/p\u003e \u003cp\u003eNDGO Tips for Absolute Beginners 28\u003c\/p\u003e \u003cp\u003eThings to Do, and Pitfalls to Avoid 31\u003c\/p\u003e \u003cp\u003eRecent Highlights 32\u003c\/p\u003e \u003cp\u003eReferences 34\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems 45\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eSharma S.R.K.C. Yamijala, Ma. Belén Oviedo, and Bryan M. Wong\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 45\u003c\/p\u003e \u003cp\u003eReal-Time Time-Dependent DFTB (RT-TDDFTB) 46\u003c\/p\u003e \u003cp\u003eTheory and Methodology 46\u003c\/p\u003e \u003cp\u003eTutorial on RT-TDDFTB Electron Dynamics for a Naphthalene Molecule 49\u003c\/p\u003e \u003cp\u003eAbsorption Spectrum for Naphthalene 49\u003c\/p\u003e \u003cp\u003eElectron Dynamics of Naphthalene with a Laser-Type Perturbation 51\u003c\/p\u003e \u003cp\u003eRT-TDDFTB Electron Dynamics of a Realistic Large Systems 51\u003c\/p\u003e \u003cp\u003eDFTB-Based Nonadiabatic Electron Dynamics 59\u003c\/p\u003e \u003cp\u003eAdiabatic vs Nonadiabatic Dynamics 59\u003c\/p\u003e \u003cp\u003eEquations Governing Nonadiabatic Electron Dynamics 61\u003c\/p\u003e \u003cp\u003eThe Classical Path Approximation 62\u003c\/p\u003e \u003cp\u003eSurface Hopping and Fewest Switches Criterion 63\u003c\/p\u003e \u003cp\u003eImplementation Details of CPA-FSSH-DFTB 65\u003c\/p\u003e \u003cp\u003ePost-processing Tools 67\u003c\/p\u003e \u003cp\u003eComputational Details 67\u003c\/p\u003e \u003cp\u003eAn Example on Charge Transfer Dynamics in Organic Photovoltaics 68\u003c\/p\u003e \u003cp\u003eConclusion and Outlook 72\u003c\/p\u003e \u003cp\u003eAcknowledgments 72\u003c\/p\u003e \u003cp\u003eReferences 73\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Advances in the Molecular Simulation of Microphase Formers 81\u003cbr\u003e\u003c\/b\u003e\u003ci\u003ePatrick Charbonneau and Kai Zhang\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 81\u003c\/p\u003e \u003cp\u003eBlock Copolymers 83\u003c\/p\u003e \u003cp\u003eSurfactants and Microemulsions 84\u003c\/p\u003e \u003cp\u003eLattice Spin Systems 87\u003c\/p\u003e \u003cp\u003eColloidal Suspensions 87\u003c\/p\u003e \u003cp\u003eOther Examples 90\u003c\/p\u003e \u003cp\u003eField Theory of Microphase Formation 90\u003c\/p\u003e \u003cp\u003eMolecular Simulations and Challenges 91\u003c\/p\u003e \u003cp\u003eSimulating Periodic Microphases 93\u003c\/p\u003e \u003cp\u003eExpanded Thermodynamics 94\u003c\/p\u003e \u003cp\u003eThermodynamic Integration for Microphases 95\u003c\/p\u003e \u003cp\u003eGhost Particle\/Cluster Switching Method 100\u003c\/p\u003e \u003cp\u003eCluster Volume Moves 103\u003c\/p\u003e \u003cp\u003eDetermining Phase Transitions 105\u003c\/p\u003e \u003cp\u003eSimulations of Disordered Microphases 106\u003c\/p\u003e \u003cp\u003eWolff-Like Cluster Algorithms 106\u003c\/p\u003e \u003cp\u003eVirtual Cluster Moves 107\u003c\/p\u003e \u003cp\u003eAggregation Volume Biased (AVB) Moves 109\u003c\/p\u003e \u003cp\u003eMorphological Crossovers in the Disordered Regime 110\u003c\/p\u003e \u003cp\u003eMicrophase Formers Solved by Molecular Simulations 112\u003c\/p\u003e \u003cp\u003eOne-Dimensional Models 112\u003c\/p\u003e \u003cp\u003eLattice Spin Models 113\u003c\/p\u003e \u003cp\u003eColloidal Models 117\u003c\/p\u003e \u003cp\u003eConclusion 118\u003c\/p\u003e \u003cp\u003eFree Energy of an Ideal Gas in a Field 119\u003c\/p\u003e \u003cp\u003eConstant pressure Simulations of Particles in A Field 120\u003c\/p\u003e \u003cp\u003eVirial Coefficients of Particles in a Field 120\u003c\/p\u003e \u003cp\u003eAcknowledgments 122\u003c\/p\u003e \u003cp\u003eReferences 122\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Molecular Simulations of Deep Eutectic Solvents: A Perspective on Structure, Dynamics, and Physical Properties 135\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eShalini J. Rukmani, Brian W. Doherty, Orlando Acevedo, and Coray M. Colina\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 135\u003c\/p\u003e \u003cp\u003eDeep Eutectic Solvents 137\u003c\/p\u003e \u003cp\u003eDefinition of Deep Eutectic Solvents 137\u003c\/p\u003e \u003cp\u003eDES as Ionic Liquid Analogues 137\u003c\/p\u003e \u003cp\u003eMolecular Structure of DESs and Type of Interactions 140\u003c\/p\u003e \u003cp\u003eTypes of DES 142\u003c\/p\u003e \u003cp\u003eMolecular Simulation Methods 143\u003c\/p\u003e \u003cp\u003eAn Overview of Ab Initio Methods 145\u003c\/p\u003e \u003cp\u003eClassical Molecular Dynamics at the Atomic Level 149\u003c\/p\u003e \u003cp\u003eNonpolarizable Force Fields used for DES Simulations 153\u003c\/p\u003e \u003cp\u003ePhysical Properties 159\u003c\/p\u003e \u003cp\u003eLiquid Density 159\u003c\/p\u003e \u003cp\u003eVolume Expansivity 162\u003c\/p\u003e \u003cp\u003eSurface Tension 162\u003c\/p\u003e \u003cp\u003eThermodynamic Properties 164\u003c\/p\u003e \u003cp\u003eHeat Capacity 164\u003c\/p\u003e \u003cp\u003eHeats of Vaporization 168\u003c\/p\u003e \u003cp\u003eIsothermal Compressibility 169\u003c\/p\u003e \u003cp\u003eTransport Properties 170\u003c\/p\u003e \u003cp\u003eViscosity 170\u003c\/p\u003e \u003cp\u003eDiffusion Coefficients 178\u003c\/p\u003e \u003cp\u003eDeep Eutectic Solvent Structure 183\u003c\/p\u003e \u003cp\u003eRadial Distribution Functions 183\u003c\/p\u003e \u003cp\u003eHydrogen Bond Analysis 189\u003c\/p\u003e \u003cp\u003eSpatial Distribution Functions 196\u003c\/p\u003e \u003cp\u003eApplication of DES Through Simulation 196\u003c\/p\u003e \u003cp\u003eGas Sorption Studies on DES 196\u003c\/p\u003e \u003cp\u003eDES Interactions at Metal Surfaces 198\u003c\/p\u003e \u003cp\u003eProteins in DES 199\u003c\/p\u003e \u003cp\u003eSummary 200\u003c\/p\u003e \u003cp\u003eAcknowledgments 201\u003c\/p\u003e \u003cp\u003eReferences 201\u003c\/p\u003e \u003cp\u003eIndex 217\u003c\/p\u003e \u003cp\u003e\u003cb\u003eABBY L. PARRILL, PhD,\u003c\/b\u003e 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. \u003c\/p\u003e \u003cp\u003e\u003cb\u003eKENNY B. LIPKOWITZ, PhD,\u003c\/b\u003e was one of the founding co-editors of \u003ci\u003eReviews in Computational Chemistry\u003c\/i\u003e. 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.   \u003c\/p\u003e\u003cp\u003e\u003cb\u003eTHE LATEST VOLUME IN THE \u003ci\u003eREVIEWS IN COMPUTATIONAL CHEMISTRY\u003c\/i\u003e SERIES, THE INVALUABLE REFERENCE TO METHODS AND TECHNIQUES IN COMPUTATIONAL CHEMISTRY\u003c\/b\u003e \u003c\/p\u003e \u003cp\u003e\u003ci\u003eReviews in Computational Chemistry\u003c\/i\u003e 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, V\u003ci\u003eolume 32\u003c\/i\u003e 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, \u003ci\u003eVolume 32\u003c\/i\u003e 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.  \u003c\/p\u003e\u003cp\u003eThe chapters comprising \u003ci\u003eVolume 32\u003c\/i\u003e 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:  \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eCovers topics such as non-deterministic global optimization (NDGO) approaches and excited-state dynamics calculations\u003c\/li\u003e \u003cli\u003eContains a detailed overview of deep eutectic solvents (DESs) and simulation methods\u003c\/li\u003e \u003cli\u003ePresents methodologies for investigating chemical systems that form microphases with periodic morphologies such as lamellae and cylinders\u003c\/li\u003e \u003cli\u003eFeatures step-by-step tutorials on applying techniques to probe and understand the chemical dynamics exhibited in a system\u003c\/li\u003e \u003cli\u003eIncludes 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\u003c\/li\u003e\n\u003c\/ul\u003e \u003cp\u003e\u003ci\u003eReviews in Computational Chemistry, Volume 32\u003c\/i\u003e 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.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989960671461,"sku":"NP9781119625896","price":318.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781119625896.jpg?v=1761786038","url":"https:\/\/k12savings.com\/products\/reviews-in-computational-chemistry-volume-32-isbn-9781119625896","provider":"K12savings","version":"1.0","type":"link"}