{"product_id":"reviews-in-computational-chemistry-volume-31-hardback-9781119518020","title":"Reviews in Computational Chemistry, Volume 31 (Hardback) 9781119518020","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 31\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eAbby L. Parrill (Edited by), AL Parrill (Author), Kenny B. Lipkowitz (Edited by)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9781119518020, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 23 October 2018\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e352 pages\u003cbr\u003e1 x 1 x 1 cm, 0.454 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eThe Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry.  Topics in Volume 31 include:\u003cbr\u003e\u003cbr\u003eLattice-Boltzmann Modeling of Multicomponent Systems:  An Introduction\u003cbr\u003eModeling Mechanochemistry from First Principles\u003cbr\u003eMapping Energy Transport Networks in Proteins\u003cbr\u003eThe Role of Computations in Catalysis\u003cbr\u003eThe Construction of Ab Initio Based Potential Energy Surfaces\u003cbr\u003eUncertainty Quantification for Molecular Dynamics\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\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 Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction 1\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eUlf D. Schiller and Olga Kuksenok\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 1\u003c\/p\u003e \u003cp\u003eThe Lattice Boltzmann Equation: A Modern Introduction 4\u003c\/p\u003e \u003cp\u003eA Brief History of the LBM 5\u003c\/p\u003e \u003cp\u003eThe Lattice Boltzmann Equation 7\u003c\/p\u003e \u003cp\u003eThe Fluctuating Lattice Boltzmann Equation 23\u003c\/p\u003e \u003cp\u003eBoundary Conditions 25\u003c\/p\u003e \u003cp\u003eFluid–Particle Coupling 30\u003c\/p\u003e \u003cp\u003eLBM for Multiphase Fluids 37\u003c\/p\u003e \u003cp\u003eGoverning Continuum Equations 37\u003c\/p\u003e \u003cp\u003eLattice Boltzmann Algorithm for Binary Fluid: Free-Energy Approach 42\u003c\/p\u003e \u003cp\u003eMinimizing Spurious Velocities 47\u003c\/p\u003e \u003cp\u003eConclusions 50\u003c\/p\u003e \u003cp\u003eReferences 51\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Mapping Energy Transport Networks in Proteins 63\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eDavid M. Leitner and Takahisa Yamato\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 63\u003c\/p\u003e \u003cp\u003eThermal and Energy Flow in Macromolecules 65\u003c\/p\u003e \u003cp\u003eNormal Modes of Proteins 65\u003c\/p\u003e \u003cp\u003eSimulating Energy Transport in Terms of Normal Modes 69\u003c\/p\u003e \u003cp\u003eEnergy Diffusion in Terms of Normal Modes 70\u003c\/p\u003e \u003cp\u003eEnergy Transport from Time Correlation Functions 73\u003c\/p\u003e \u003cp\u003eEnergy Transport in Proteins is Inherently Anisotropic 75\u003c\/p\u003e \u003cp\u003eLocating Energy Transport Networks 77\u003c\/p\u003e \u003cp\u003eCommunication Maps 77\u003c\/p\u003e \u003cp\u003eCURrent calculations for Proteins (CURP) 80\u003c\/p\u003e \u003cp\u003eApplications 83\u003c\/p\u003e \u003cp\u003eCommunication Maps: Illustrative Examples 83\u003c\/p\u003e \u003cp\u003eCURP: Illustrative Examples 89\u003c\/p\u003e \u003cp\u003eFuture Directions 98\u003c\/p\u003e \u003cp\u003eSummary 99\u003c\/p\u003e \u003cp\u003eAcknowledgments 100\u003c\/p\u003e \u003cp\u003eReferences 100\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Uncertainty Quantification for Molecular Dynamics 115\u003cbr\u003e\u003c\/b\u003e\u003ci\u003ePaul N. Patrone and Andrew Dienstfrey\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 115\u003c\/p\u003e \u003cp\u003eFrom Dynamical to Random: An Overview of MD 118\u003c\/p\u003e \u003cp\u003eSystem Specification 119\u003c\/p\u003e \u003cp\u003eInteratomic Potentials 121\u003c\/p\u003e \u003cp\u003eHamilton’s Equations 123\u003c\/p\u003e \u003cp\u003eThermodynamic Ensembles 128\u003c\/p\u003e \u003cp\u003eWhere Does This Leave Us? 131\u003c\/p\u003e \u003cp\u003eUncertainty Quantification 131\u003c\/p\u003e \u003cp\u003eWhat is UQ? 132\u003c\/p\u003e \u003cp\u003eTools for UQ 136\u003c\/p\u003e \u003cp\u003eUQ of MD 143\u003c\/p\u003e \u003cp\u003eTutorial: Trajectory Analysis 143\u003c\/p\u003e \u003cp\u003eTutorial: Ensemble Verification 148\u003c\/p\u003e \u003cp\u003eTutorial: UQ of Data Analysis for the Glass-Transition Temperature 151\u003c\/p\u003e \u003cp\u003eConcluding Thoughts 161\u003c\/p\u003e \u003cp\u003eReferences 162\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 The Role of Computations in Catalysis 171\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eHoria Metiu, Vishal Agarwal, and Henrik H. Kristoffersen\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 171\u003c\/p\u003e \u003cp\u003eScreening 172\u003c\/p\u003e \u003cp\u003eSabatier Principle 173\u003c\/p\u003e \u003cp\u003eScaling Relations 175\u003c\/p\u003e \u003cp\u003eBEP Relationship 176\u003c\/p\u003e \u003cp\u003eVolcano Plots 180\u003c\/p\u003e \u003cp\u003eSome Rules for Oxide Catalysts 189\u003c\/p\u003e \u003cp\u003eLet Us Examine Some Industrial Catalysts 191\u003c\/p\u003e \u003cp\u003eSometimes Selectivity is More Important than Rate 191\u003c\/p\u003e \u003cp\u003eSometimes We Want a Smaller Rate! 191\u003c\/p\u003e \u003cp\u003eSometimes Product Separation is More Important than the Reaction Rate 193\u003c\/p\u003e \u003cp\u003eSome Reactions are Equilibrium-limited 193\u003c\/p\u003e \u003cp\u003eThe Cost of Making the Catalyst is Important 194\u003c\/p\u003e \u003cp\u003eThe Catalyst Should Contain Abundant Elements 194\u003c\/p\u003e \u003cp\u003eA Good Catalyst Should not be Easily Poisoned 195\u003c\/p\u003e \u003cp\u003eSummary 195\u003c\/p\u003e \u003cp\u003eReferences 196\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 The Construction of Ab Initio-Based Potential Energy Surfaces 199\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eRichard Dawes and Ernesto Quintas-Sánchez\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction and Overview 199\u003c\/p\u003e \u003cp\u003eWhat is a PES? 199\u003c\/p\u003e \u003cp\u003eSignificance and Range of Applications of PESs 204\u003c\/p\u003e \u003cp\u003eChallenges for Theory 207\u003c\/p\u003e \u003cp\u003eTerminology and Concepts 209\u003c\/p\u003e \u003cp\u003eThe Schrödinger Equation 209\u003c\/p\u003e \u003cp\u003eThe BO Approximation 210\u003c\/p\u003e \u003cp\u003eMathematical Foundations of (Linear) Fitting 215\u003c\/p\u003e \u003cp\u003eQuantum Chemistry Methods 221\u003c\/p\u003e \u003cp\u003eGeneral Considerations 221\u003c\/p\u003e \u003cp\u003eSingle Reference Methods 223\u003c\/p\u003e \u003cp\u003eMultireference Methods 225\u003c\/p\u003e \u003cp\u003eCompound Methods or Protocols 227\u003c\/p\u003e \u003cp\u003eFitting Methods 229\u003c\/p\u003e \u003cp\u003eGeneral Considerations and Desirable Attributes of a PES 229\u003c\/p\u003e \u003cp\u003eNon-Interpolative Fitting Methods 231\u003c\/p\u003e \u003cp\u003eInterpolative Fitting Methods 239\u003c\/p\u003e \u003cp\u003eApplications 242\u003c\/p\u003e \u003cp\u003eThe Automated Construction of PESs 242\u003c\/p\u003e \u003cp\u003eConcluding Remarks 248\u003c\/p\u003e \u003cp\u003eAcknowledgements 250\u003c\/p\u003e \u003cp\u003eAcronyms\/Abbreviations 250\u003c\/p\u003e \u003cp\u003eReferences 251\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Modeling Mechanochemistry from First Principles 265\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eHeather J. Kulik\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction and Scope 265\u003c\/p\u003e \u003cp\u003ePotential Energy Surfaces and Reaction Coordinates 266\u003c\/p\u003e \u003cp\u003eTheoretical Models of Mechanochemical Bond Cleavage 268\u003c\/p\u003e \u003cp\u003eLinear Model (Kauzmann, Eyring, and Bell) 268\u003c\/p\u003e \u003cp\u003eTilted Potential Energy Profile Model 270\u003c\/p\u003e \u003cp\u003eFirst-Principles Models for Mechanochemical Bond Cleavage 271\u003c\/p\u003e \u003cp\u003eConstrained Geometries Simulate External Force (COGEF) 271\u003c\/p\u003e \u003cp\u003eForce-Modified Potential Energy Surfaces 273\u003c\/p\u003e \u003cp\u003eCovalent Mechanochemistry 278\u003c\/p\u003e \u003cp\u003eOverview of Characterization Methods 278\u003c\/p\u003e \u003cp\u003eRepresentative Mechanophores 280\u003c\/p\u003e \u003cp\u003eRepresentative Mechanochemistry Case Studies 281\u003c\/p\u003e \u003cp\u003eBenzocyclobutene 281\u003c\/p\u003e \u003cp\u003egem-Difluorocyclopropane 285\u003c\/p\u003e \u003cp\u003ePPA: Heterolytic Bond Cleavage 288\u003c\/p\u003e \u003cp\u003eMechanical Force for Sampling: Application to Lignin 292\u003c\/p\u003e \u003cp\u003eBest Practices for Mechanochemical Simulation 296\u003c\/p\u003e \u003cp\u003eConclusions 298\u003c\/p\u003e \u003cp\u003eAcknowledgments 299\u003c\/p\u003e \u003cp\u003eReferences 300\u003c\/p\u003e \u003cp\u003eIndex 313\u003cb\u003e \u003c\/b\u003e\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley","offers":[{"title":"Brand New","offer_id":52428612895000,"sku":"9781119518020","price":194.79,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9781119518020.jpg?v=1784681533","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-31-hardback-9781119518020","provider":"Freshly Printed Books","version":"1.0","type":"link"}