{"product_id":"reviews-in-computational-chemistry-volume-27-isbn-9780470587140","title":"Reviews in Computational Chemistry, Volume 27","description":"This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. \u003ci\u003eVolume 27\u003c\/i\u003e covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal\/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. \u003cp\u003e\u003cb\u003eFROM REVIEWS OF THE SERIES\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003ci\u003e\"Reviews in Computational Chemistry\u003c\/i\u003e remains the most valuable reference to methods and techniques in computational chemistry.\"\u003cbr\u003e—\u003ci\u003eJOURNAL OF MOLECULAR GRAPHICS AND MODELLING\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\"One cannot generally do better than to try to find an appropriate article in the highly successful \u003ci\u003eReviews in Computational Chemistry.\u003c\/i\u003e The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general).\"\u003cbr\u003e—\u003ci\u003eJOURNAL OF THE AMERICAN CHEMICAL SOCIETY\u003c\/i\u003e\u003c\/p\u003e  \u003cb\u003e1. Brittle Fracture: From Elasticity Theory to Atomistic Simulations\u003c\/b\u003e (\u003ci\u003eStefano Giordano, Alessandro Mattoni, and Luciano Colombo\u003c\/i\u003e).  \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eEssential Continuum Elasticity Theory.\u003c\/p\u003e \u003cp\u003eConceptual Layout.\u003c\/p\u003e \u003cp\u003eThe Concept of Strain.\u003c\/p\u003e \u003cp\u003eThe Concept of Stress.\u003c\/p\u003e \u003cp\u003eThe Formal Structure of Elasticity Theory.\u003c\/p\u003e \u003cp\u003eConstitutive Equations.\u003c\/p\u003e \u003cp\u003eThe Isotropic and Homogeneous Elastic Body.\u003c\/p\u003e \u003cp\u003eGoverning Equations of Elasticity and Border Conditions.\u003c\/p\u003e \u003cp\u003eElastic Energy.\u003c\/p\u003e \u003cp\u003eMicroscopic Theory of Elasticity.\u003c\/p\u003e \u003cp\u003eConceptual Layout.\u003c\/p\u003e \u003cp\u003eTriangular Lattice with Central Forces Only.\u003c\/p\u003e \u003cp\u003eTriangular Lattice with Two-Body and Three-Body Interactions.\u003c\/p\u003e \u003cp\u003eInteratomic Potentials for Solid Mechanics.\u003c\/p\u003e \u003cp\u003eAtomic-Scale Stress.\u003c\/p\u003e \u003cp\u003eLinear Elastic Fracture Mechanics.\u003c\/p\u003e \u003cp\u003eConceptual Layout.\u003c\/p\u003e \u003cp\u003eStress Concentration.\u003c\/p\u003e \u003cp\u003eThe Griffith Energy Criterion.\u003c\/p\u003e \u003cp\u003eOpening Modes and Stress Intensity Factors.\u003c\/p\u003e \u003cp\u003eSome Three-Dimensional Configurations.\u003c\/p\u003e \u003cp\u003eElastic Behavior of Multi Fractured Solids.\u003c\/p\u003e \u003cp\u003eAtomistic View of Fracture.\u003c\/p\u003e \u003cp\u003eAtomistic Investigations on Brittle Fracture.\u003c\/p\u003e \u003cp\u003eConceptual Layout.\u003c\/p\u003e \u003cp\u003eGriffith Criterion for Failure.\u003c\/p\u003e \u003cp\u003eFailure in Complex Systems.\u003c\/p\u003e \u003cp\u003eStress Shielding at Crack-Tip.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eAppendix: Notation.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2. Dissipative Particle Dynamics\u003c\/b\u003e (\u003ci\u003eIgor V. Pivkin, Bruce Caswell, and George Em Karniadakis\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eFundamentals of DPD.\u003c\/p\u003e \u003cp\u003eMathematical Formulation.\u003c\/p\u003e \u003cp\u003eUnits in DPD.\u003c\/p\u003e \u003cp\u003eThermostat and Schmidt Number.\u003c\/p\u003e \u003cp\u003eIntegration Algorithms.\u003c\/p\u003e \u003cp\u003eBoundary Conditions.\u003c\/p\u003e \u003cp\u003eExtensions of DPD.\u003c\/p\u003e \u003cp\u003eDPD with Energy Conservation.\u003c\/p\u003e \u003cp\u003eFluid Particle Model.\u003c\/p\u003e \u003cp\u003eDPD for Two-Phase Flows.\u003c\/p\u003e \u003cp\u003eOther Extensions.\u003c\/p\u003e \u003cp\u003eApplications.\u003c\/p\u003e \u003cp\u003ePolymer Solutions and Melts.\u003c\/p\u003e \u003cp\u003eBinary Mixtures.\u003c\/p\u003e \u003cp\u003eAmphiphilic Systems.\u003c\/p\u003e \u003cp\u003eRed Cells in Microcirculation.\u003c\/p\u003e \u003cp\u003eSummary.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3. Trajectory-Based Rare Event Simulations\u003c\/b\u003e (\u003ci\u003ePeter G. Bolhuis and Christoph Dellago\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eSimulation of Rare Events.\u003c\/p\u003e \u003cp\u003eRare Event Kinetics from Transition State Theory.\u003c\/p\u003e \u003cp\u003eThe Reaction Coordinate Problem.\u003c\/p\u003e \u003cp\u003eAccelerating Dynamics.\u003c\/p\u003e \u003cp\u003eTrajectory-Based Methods.\u003c\/p\u003e \u003cp\u003eOutline of the Chapter.\u003c\/p\u003e \u003cp\u003eTransition State Theory.\u003c\/p\u003e \u003cp\u003eStatistical Mechanical Definitions.\u003c\/p\u003e \u003cp\u003eRate Constants.\u003c\/p\u003e \u003cp\u003eRate Constants from Transition State Theory.\u003c\/p\u003e \u003cp\u003eVariational TST.\u003c\/p\u003e \u003cp\u003eThe Harmonic Approximation.\u003c\/p\u003e \u003cp\u003eReactive Flux Methods.\u003c\/p\u003e \u003cp\u003eThe Bennett–Chandler Procedure.\u003c\/p\u003e \u003cp\u003eThe Effective Positive Flux.\u003c\/p\u003e \u003cp\u003eThe Ruiz–Montero–Frenkel–Brey Method.\u003c\/p\u003e \u003cp\u003eTransition Path Sampling.\u003c\/p\u003e \u003cp\u003ePath Probability.\u003c\/p\u003e \u003cp\u003eOrder Parameters.\u003c\/p\u003e \u003cp\u003eSampling the Path Ensemble.\u003c\/p\u003e \u003cp\u003eShooting Move.\u003c\/p\u003e \u003cp\u003eSampling Efficiency.\u003c\/p\u003e \u003cp\u003eBiasing the Shooting Point.\u003c\/p\u003e \u003cp\u003eAimless Shooting.\u003c\/p\u003e \u003cp\u003eStochastic Dynamics Shooting Move.\u003c\/p\u003e \u003cp\u003eShifting Move.\u003c\/p\u003e \u003cp\u003eFlexible Time Shooting.\u003c\/p\u003e \u003cp\u003eWhich Shooting Algorithm to Choose?\u003c\/p\u003e \u003cp\u003eThe Initial Pathway.\u003c\/p\u003e \u003cp\u003eThe Complete Path Sampling Algorithm.\u003c\/p\u003e \u003cp\u003eEnhancement of Sampling by Parallel Tempering.\u003c\/p\u003e \u003cp\u003eMultiple-State TPS.\u003c\/p\u003e \u003cp\u003eTransition Path Sampling Applications.\u003c\/p\u003e \u003cp\u003eComputing Rates with Path Sampling.\u003c\/p\u003e \u003cp\u003eThe Correlation Function Approach.\u003c\/p\u003e \u003cp\u003eTransition Interface Sampling.\u003c\/p\u003e \u003cp\u003ePartial Path Sampling.\u003c\/p\u003e \u003cp\u003eReplica Exchange TIS or Path Swapping.\u003c\/p\u003e \u003cp\u003eForward Flux Sampling.\u003c\/p\u003e \u003cp\u003eMilestoning.\u003c\/p\u003e \u003cp\u003eDiscrete Path Sampling.\u003c\/p\u003e \u003cp\u003eMinimizing the Action.\u003c\/p\u003e \u003cp\u003eNudged Elastic Band.\u003c\/p\u003e \u003cp\u003eAction-Based Sampling.\u003c\/p\u003e \u003cp\u003eTransition Path Theory and the String Method.\u003c\/p\u003e \u003cp\u003eIdentifying the Mechanism from the Path Ensemble.\u003c\/p\u003e \u003cp\u003eReaction Coordinate and Committor.\u003c\/p\u003e \u003cp\u003eTransition State Ensemble and Committor Distributions.\u003c\/p\u003e \u003cp\u003eGenetic Neural Networks.\u003c\/p\u003e \u003cp\u003eMaximum Likelihood Estimation.\u003c\/p\u003e \u003cp\u003eConclusions and outlook.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4. Understanding Metal\/Metal Electrical Contact Conductance from the Atomic to Continuum Scales\u003c\/b\u003e (\u003ci\u003eDouglas L. Irving\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eFactors That Influence Contact Resistance.\u003c\/p\u003e \u003cp\u003eSurface Roughness.\u003c\/p\u003e \u003cp\u003eLocal Heating.\u003c\/p\u003e \u003cp\u003eIntermixing and Interfacial Contamination.\u003c\/p\u003e \u003cp\u003eDimensions of Contacting Asperities.\u003c\/p\u003e \u003cp\u003eComputational Considerations.\u003c\/p\u003e \u003cp\u003eAtomistic Methods.\u003c\/p\u003e \u003cp\u003eCalculating Conductance of Nanoscale Asperities.\u003c\/p\u003e \u003cp\u003eHybrid Multiscale Methods.\u003c\/p\u003e \u003cp\u003eCharacterization of Defected Atoms.\u003c\/p\u003e \u003cp\u003eSelected Case Studies.\u003c\/p\u003e \u003cp\u003eConduction Through Metallic Nanowires.\u003c\/p\u003e \u003cp\u003eMultiscale Methods Applied to Metal\/Metal Contacts.\u003c\/p\u003e \u003cp\u003eConcluding Remarks.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5. Molecular Detailed Simulations of Lipid Bilayers\u003c\/b\u003e (\u003ci\u003eMax L. Berkowitz and James T. Kindt\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eMembrane Simulation Methodology.\u003c\/p\u003e \u003cp\u003eForce Fields.\u003c\/p\u003e \u003cp\u003eChoice of the Ensemble.\u003c\/p\u003e \u003cp\u003eVerification of the Force Field.\u003c\/p\u003e \u003cp\u003eMonte Carlo Simulation of Lipid Bilayers.\u003c\/p\u003e \u003cp\u003eDetailed Simulations of Bilayers Containing Lipid Mixtures.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6. Semiclassical Bohmian Dynamics\u003c\/b\u003e (\u003ci\u003eSophya Garashchuk, Vitaly Rassolov, and Oleg Prezhdo\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction.\u003c\/p\u003e \u003cp\u003eThe Formalism and Its Features.\u003c\/p\u003e \u003cp\u003eThe Trajectory Formulation.\u003c\/p\u003e \u003cp\u003eFeatures of the Bohmian Formulation.\u003c\/p\u003e \u003cp\u003eThe Classical Limit of the Schrödinger Equation and the Semiclassical Regime of Bohmian Trajectories.\u003c\/p\u003e \u003cp\u003eUsing Quantum Trajectories in Dynamics of Chemical Systems.\u003c\/p\u003e \u003cp\u003eBohmian Quantum-Classical Dynamics.\u003c\/p\u003e \u003cp\u003eMean-Field Ehrenfest Quantum-Classical Dynamics.\u003c\/p\u003e \u003cp\u003eQuantum-Classical Coupling via Bohmian Particles.\u003c\/p\u003e \u003cp\u003eNumerical Illustration of the Bohmian Quantum-Classical Dynamics.\u003c\/p\u003e \u003cp\u003eProperties of the Bohmian Quantum-Classical Dynamics.\u003c\/p\u003e \u003cp\u003eHybrid Bohmian Quantum-Classical Phase–Space Dynamics.\u003c\/p\u003e \u003cp\u003eThe Independent Trajectory Methods.\u003c\/p\u003e \u003cp\u003eThe Derivative Propagation Method.\u003c\/p\u003e \u003cp\u003eThe Bohmian Trajectory Stability Approach. Calculation of Energy Eigenvalues by Imaginary Time Propagation.\u003c\/p\u003e \u003cp\u003eBohmian Mechanics with Complex Action.\u003c\/p\u003e \u003cp\u003eDynamics with the Globally Approximated Quantum Potential (AQP).\u003c\/p\u003e \u003cp\u003eGlobal Energy-Conserving Approximation of the Nonclassical Momentum.\u003c\/p\u003e \u003cp\u003eApproximation on Subspaces or Spatial Domains.\u003c\/p\u003e \u003cp\u003eNonadiabatic Dynamics.\u003c\/p\u003e \u003cp\u003eToward Reactive Dynamics in Condensed Phase.\u003c\/p\u003e \u003cp\u003eStabilization of Dynamics by Balancing Approximation Errors.\u003c\/p\u003e \u003cp\u003eBound Dynamics with Tunneling.\u003c\/p\u003e \u003cp\u003eConclusions.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eAppendix A: Conservation of Density within a Volume Element.\u003c\/p\u003e \u003cp\u003eAppendix B: Quantum Trajectories in Arbitrary Coordinates.\u003c\/p\u003e \u003cp\u003eAppendix C: Optimal Parameters of the Linearized Momentum on Spatial Domains in Many Dimensions.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7. Prospects for Career Opportunities in Computational Chemistry\u003c\/b\u003e (\u003ci\u003eDonald B. Boyd\u003c\/i\u003e).\u003c\/p\u003e \u003cp\u003eIntroduction and Overview.\u003c\/p\u003e \u003cp\u003eMethodology and Results.\u003c\/p\u003e \u003cp\u003eProficiencies in Demand.\u003c\/p\u003e \u003cp\u003eAnalysis.\u003c\/p\u003e \u003cp\u003eAn Aside: Economics 101.\u003c\/p\u003e \u003cp\u003ePrognosis.\u003c\/p\u003e \u003cp\u003eAcknowledgments.\u003c\/p\u003e \u003cp\u003eReferences.\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix: List of Computational Molecular Scientists.\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eSubject Index.\u003c\/b\u003e\u003c\/p\u003e  \u003cp\u003e“Reviews in Computational Chemistry has been a valuable resource for researchers and students who are interested in entering a new field within computational science and engineering, who are looking to broaden their knowledge, or who are simply curious about new theories, trends and computational tools.”  (\u003ci\u003eStruct Chem\u003c\/i\u003e, 7 September 2011)\u003c\/p\u003e \u003cb\u003eKenny B. Lipkowitz\u003c\/b\u003e is a recently retired Professor of Chemistry from North Dakota State University.  This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. \u003ci\u003eVolume 27\u003c\/i\u003e covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal\/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline.  \u003cp\u003e\u003cb\u003eFROM REVIEWS OF THE SERIES\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003ci\u003e\"Reviews in Computational Chemistry\u003c\/i\u003e remains the most valuable reference to methods and techniques in computational chemistry.\"—\u003ci\u003eJOURNAL OF MOLECULAR GRAPHICS AND MODELLING\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e\"One cannot generally do better than to try to find an appropriate article in the highly successful \u003ci\u003eReviews in Computational Chemistry.\u003c\/i\u003e The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general).\"—\u003ci\u003eJOURNAL OF THE AMERICAN CHEMICAL SOCIETY\u003c\/i\u003e\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47989960573157,"sku":"NP9780470587140","price":263.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9780470587140.jpg?v=1761786038","url":"https:\/\/k12savings.com\/es\/products\/reviews-in-computational-chemistry-volume-27-isbn-9780470587140","provider":"K12savings","version":"1.0","type":"link"}