{"product_id":"reviews-in-computational-chemistry-volume-29-hardback-9781119103936","title":"Reviews in Computational Chemistry, Volume 29 (Hardback) 9781119103936","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 29\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\"\u003e9781119103936, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 27 May 2016\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e480 pages\u003cbr\u003e24.1 x 16.5 x 3 cm, 0.816 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\"\u003e\u003cp\u003eThe \u003cb\u003eReviews in Computational Chemistry\u003c\/b\u003e 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 29 include:\u003c\/p\u003e \u003cul\u003e \u003cli\u003eNoncovalent Interactions in Density-Functional Theory\u003c\/li\u003e \u003cli\u003eLong-Range Inter-Particle Interactions:  Insights from Molecular Quantum Electrodynamics (QED) Theory\u003c\/li\u003e \u003cli\u003eEfficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist\u003c\/li\u003e \u003cli\u003eMachine Learning in Materials Science:  Recent Progress and Emerging Applications\u003c\/li\u003e \u003cli\u003eDiscovering New Materials via \u003ci\u003ea priori \u003c\/i\u003eCrystal Structure Prediction\u003c\/li\u003e \u003cli\u003eIntroduction to Maximally Localized Wannier Functions\u003c\/li\u003e \u003cli\u003eMethods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding\u003c\/li\u003e \u003c\/ul\u003e\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e\u003cp\u003eContributors x\u003c\/p\u003e \u003cp\u003ePreface xii\u003c\/p\u003e \u003cp\u003eContributors to Previous Volumes xv\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Noncovalent Interactions in Density Functional Theory 1\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eGino A. DiLabio and Alberto Otero-de-la-Roza\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 1\u003c\/p\u003e \u003cp\u003eOverview of Noncovalent Interactions 3\u003c\/p\u003e \u003cp\u003eTheory Background 9\u003c\/p\u003e \u003cp\u003eDensity-Functional Theory 9\u003c\/p\u003e \u003cp\u003eFailure of Conventional DFT for Noncovalent Interactions 17\u003c\/p\u003e \u003cp\u003eNoncovalent Interactions in DFT 20\u003c\/p\u003e \u003cp\u003ePairwise Dispersion Corrections 20\u003c\/p\u003e \u003cp\u003ePotential-Based Methods 42\u003c\/p\u003e \u003cp\u003eMinnesota Functionals 47\u003c\/p\u003e \u003cp\u003eNonlocal Functionals 54\u003c\/p\u003e \u003cp\u003ePerformance of Density Functionals for Noncovalent Interactions 59\u003c\/p\u003e \u003cp\u003eDescription of Noncovalent Interactions Benchmarks 59\u003c\/p\u003e \u003cp\u003ePerformance of Dispersion-Corrected Methods 66\u003c\/p\u003e \u003cp\u003eNoncovalent Interactions in Perspective 74\u003c\/p\u003e \u003cp\u003eAcknowledgments 78\u003c\/p\u003e \u003cp\u003eReferences 79\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Long-Range Interparticle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory 98\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eAkbar Salam\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 98\u003c\/p\u003e \u003cp\u003eThe Interaction Energy at Long Range 101\u003c\/p\u003e \u003cp\u003eMolecular QED Theory 104\u003c\/p\u003e \u003cp\u003eElectrostatic Interaction in Multipolar QED 112\u003c\/p\u003e \u003cp\u003eEnergy Transfer 114\u003c\/p\u003e \u003cp\u003eMediation of RET by a Third Body 119\u003c\/p\u003e \u003cp\u003eDispersion Potential between a Pair of Atoms or Molecules 123\u003c\/p\u003e \u003cp\u003eTriple–Dipole Dispersion Potential 128\u003c\/p\u003e \u003cp\u003eDispersion Force Induced by External Radiation 132\u003c\/p\u003e \u003cp\u003eMacroscopic QED 136\u003c\/p\u003e \u003cp\u003eSummary 141\u003c\/p\u003e \u003cp\u003eReferences 143\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist 152\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eJoshua Pottel and Nicolas Moitessier\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 152\u003c\/p\u003e \u003cp\u003eMolecular Mechanics and Transition State Basics 154\u003c\/p\u003e \u003cp\u003eMolecular Mechanics 154\u003c\/p\u003e \u003cp\u003eTransition States 157\u003c\/p\u003e \u003cp\u003eGround State Force Field Techniques 158\u003c\/p\u003e \u003cp\u003eIntroduction 158\u003c\/p\u003e \u003cp\u003eReaxFF 159\u003c\/p\u003e \u003cp\u003eReaction Force Field 161\u003c\/p\u003e \u003cp\u003eSeam 163\u003c\/p\u003e \u003cp\u003eEmpirical Valence Bond\/Multiconfiguration Molecular Dynamics 166\u003c\/p\u003e \u003cp\u003eAsymmetric Catalyst Evaluation 169\u003c\/p\u003e \u003cp\u003eTSFF Techniques 173\u003c\/p\u003e \u003cp\u003eIntroduction 173\u003c\/p\u003e \u003cp\u003eQ2MM 175\u003c\/p\u003e \u003cp\u003eConclusion and Prospects 178\u003c\/p\u003e \u003cp\u003eReferences 178\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Machine Learning in Materials Science: Recent Progress and Emerging Applications 186\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eTim Mueller, Aaron Gilad Kusne, and Rampi Ramprasad\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 186\u003c\/p\u003e \u003cp\u003eSupervised Learning 188\u003c\/p\u003e \u003cp\u003eA Formal Probabilistic Basis for Supervised Learning 189\u003c\/p\u003e \u003cp\u003eSupervised Learning Algorithms 199\u003c\/p\u003e \u003cp\u003eUnsupervised Learning 213\u003c\/p\u003e \u003cp\u003eCluster Analysis 215\u003c\/p\u003e \u003cp\u003eDimensionality Reduction 226\u003c\/p\u003e \u003cp\u003eSelected Materials Science Applications 237\u003c\/p\u003e \u003cp\u003ePhase Diagram Determination 237\u003c\/p\u003e \u003cp\u003eMaterials Property Predictions Based on Data from Quantum Mechanical Computations 240\u003c\/p\u003e \u003cp\u003eDevelopment of Interatomic Potentials 245\u003c\/p\u003e \u003cp\u003eCrystal Structure Predictions (CSPs) 249\u003c\/p\u003e \u003cp\u003eDeveloping and Discovering Density Functionals 250\u003c\/p\u003e \u003cp\u003eLattice Models 251\u003c\/p\u003e \u003cp\u003eMaterials Processing and Complex Materials Behavior 256\u003c\/p\u003e \u003cp\u003eAutomated Micrograph Analysis 257\u003c\/p\u003e \u003cp\u003eStructure–Property Relationships in Amorphous Materials 260\u003c\/p\u003e \u003cp\u003eAdditional Resources 263\u003c\/p\u003e \u003cp\u003eSummary 263\u003c\/p\u003e \u003cp\u003eAcknowledgments 264\u003c\/p\u003e \u003cp\u003eReferences 264\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Discovering New Materials via A Priori Crystal Structure Prediction 274\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eEva Zurek\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction and Scope 274\u003c\/p\u003e \u003cp\u003eCrystal Lattices and Potential Energy Surfaces 276\u003c\/p\u003e \u003cp\u003eCalculating Energies and Optimizing Geometries 281\u003c\/p\u003e \u003cp\u003eMethods to Predict Crystal Structures 282\u003c\/p\u003e \u003cp\u003eFollowing Soft Vibrational Modes 283\u003c\/p\u003e \u003cp\u003eRandom (Sensible) Structure Searches 284\u003c\/p\u003e \u003cp\u003eSimulated Annealing 285\u003c\/p\u003e \u003cp\u003eBasin Hopping and Minima Hopping 287\u003c\/p\u003e \u003cp\u003eMetadynamics 288\u003c\/p\u003e \u003cp\u003eParticle Swarm Optimization 289\u003c\/p\u003e \u003cp\u003eGenetic Algorithms and Evolutionary Algorithms 291\u003c\/p\u003e \u003cp\u003eHybrid Methods 292\u003c\/p\u003e \u003cp\u003eThe Nitty-Gritty Aspects of Evolutionary Algorithms 294\u003c\/p\u003e \u003cp\u003eWorkflow 294\u003c\/p\u003e \u003cp\u003eSelection for Procreation 295\u003c\/p\u003e \u003cp\u003eEvolutionary Operators 297\u003c\/p\u003e \u003cp\u003eMaintaining Diversity 299\u003c\/p\u003e \u003cp\u003eThe XtalOpt Evolutionary Algorithm 300\u003c\/p\u003e \u003cp\u003ePractical Aspects of Carrying out an Evolutionary Structure Search 303\u003c\/p\u003e \u003cp\u003eCrystal Structure Prediction at Extreme Pressures 312\u003c\/p\u003e \u003cp\u003eNote in Proof 315\u003c\/p\u003e \u003cp\u003eConclusions 316\u003c\/p\u003e \u003cp\u003eAcknowledgments 317\u003c\/p\u003e \u003cp\u003eReferences 317\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Introduction to Maximally Localized Wannier Functions 327\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eAlberto Ambrosetti and Pier Luigi Silvestrelli\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 327\u003c\/p\u003e \u003cp\u003eTheory 329\u003c\/p\u003e \u003cp\u003eBloch States 329\u003c\/p\u003e \u003cp\u003eWannier Functions 331\u003c\/p\u003e \u003cp\u003eMaximally Localized Wannier Functions: Γ-Point Formulation 333\u003c\/p\u003e \u003cp\u003eExtension to Brillouin-Zone k]Point Sampling 336\u003c\/p\u003e \u003cp\u003eDegree of WF Localization 337\u003c\/p\u003e \u003cp\u003eEntangled Bands and Subspace Selection 338\u003c\/p\u003e \u003cp\u003eApplications 340\u003c\/p\u003e \u003cp\u003eCharge Visualization 340\u003c\/p\u003e \u003cp\u003eCharge Polarization 344\u003c\/p\u003e \u003cp\u003eBonding Analysis 348\u003c\/p\u003e \u003cp\u003eAmorphous Phases and Defects 351\u003c\/p\u003e \u003cp\u003eElectron Transport 354\u003c\/p\u003e \u003cp\u003eEfficient Basis Sets 356\u003c\/p\u003e \u003cp\u003eHints About MLWFs Numerical Computation 361\u003c\/p\u003e \u003cp\u003eBrief Review of the Presently Available Computational Tools 361\u003c\/p\u003e \u003cp\u003eMLWF Generation 362\u003c\/p\u003e \u003cp\u003eReferences 363\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding 369\u003c\/b\u003e\u003cbr\u003e\u003ci\u003eZhanyong Guo and Dieter Cremer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 369\u003c\/p\u003e \u003cp\u003eProtein Structure Description Methods Based on Frenet Coordinates and\/or Coarse Graining 373\u003c\/p\u003e \u003cp\u003eThe Automated Protein Structure Analysis (APSA) 375\u003c\/p\u003e \u003cp\u003eThe Curvature–Torsion Description for Idealized Secondary Structures 378\u003c\/p\u003e \u003cp\u003eIdentification of Helices, Strands, and Coils 384\u003c\/p\u003e \u003cp\u003eDifference between Geometry-Based and H]Bond-Based Methods 385\u003c\/p\u003e \u003cp\u003eCombination of Geometry-Based and H-Bond]Based Methods 388\u003c\/p\u003e \u003cp\u003eChirality of SSUs 388\u003c\/p\u003e \u003cp\u003eWhat is a Regular SSU? 389\u003c\/p\u003e \u003cp\u003eA Closer Look at Helices: Distinction between α- and 310-Helices 391\u003c\/p\u003e \u003cp\u003eTypical Helix Distortions 395\u003c\/p\u003e \u003cp\u003eLevel 2 of Coarse Graining: The Curved Vector Presentation of Helices 398\u003c\/p\u003e \u003cp\u003eIdentification of Kinked Helices 402\u003c\/p\u003e \u003cp\u003eAnalysis of Turns 406\u003c\/p\u003e \u003cp\u003eIntroduction of a Structural Alphabet 409\u003c\/p\u003e \u003cp\u003eDerivation of a Protein Structure Code 411\u003c\/p\u003e \u003cp\u003eDescription of Protein Similarity 416\u003c\/p\u003e \u003cp\u003eQualitative and Quantitative Assessment of Protein Similarity 417\u003c\/p\u003e \u003cp\u003eThe Secondary Code and Its Application in Connection with Protein Similarity 423\u003c\/p\u003e \u003cp\u003eDescription of Protein Folding 423\u003c\/p\u003e \u003cp\u003eConcluding Remarks 426\u003c\/p\u003e \u003cp\u003eAcknowledgments 428\u003c\/p\u003e \u003cp\u003eReferences 428\u003c\/p\u003e \u003cp\u003eIndex 439\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\" 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