LEADER 05547nam 2200697 a 450 001 9910822750403321 005 20230725025203.0 010 $a1-282-82253-5 010 $a9786612822537 010 $a0-470-89090-8 010 $a0-470-89089-4 035 $a(CKB)2670000000048540 035 $a(EBL)624557 035 $a(OCoLC)813295267 035 $a(SSID)ssj0000427215 035 $a(PQKBManifestationID)11282839 035 $a(PQKBTitleCode)TC0000427215 035 $a(PQKBWorkID)10408289 035 $a(PQKB)10066308 035 $a(MiAaPQ)EBC624557 035 $a(Au-PeEL)EBL624557 035 $a(CaPaEBR)ebr10469692 035 $a(CaONFJC)MIL282253 035 $a(EXLCZ)992670000000048540 100 $a20110606d2011 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$h27$b[electronic resource] /$fedited by Kenny B. Lipkowitz ; editor emeritus Donald B. Boyd 205 $a2nd ed. 210 $aHoboken [N.J.] $cWiley$d2011 215 $a1 online resource (515 p.) 225 0 $aReviews in computational chemistry,$x1069-3599 ;$vv. 27 300 $aDescription based upon print version of record. 311 $a0-470-58714-8 320 $aIncludes bibliographical references and index. 327 $aReviews in Computational Chemistry 27; Preface; Contents; Contributors; Contributors to Previous Volumes; CHAPTER 1 Brittle Fracture: From Elasticity Theory to Atomistic Simulations; INTRODUCTION; ESSENTIAL CONTINUUM ELASTICITY THEORY; Conceptual Layout; The Concept of Strain; The Concept of Stress; The Formal Structure of Elasticity Theory; Constitutive Equations; The Isotropic and Homogeneous Elastic Body; Governing Equations of Elasticity and Border Conditions; Elastic Energy; MICROSCOPIC THEORY OF ELASTICITY; Conceptual Layout; Triangular Lattice with Central Forces Only 327 $aTriangular Lattice with Two-Body and Three-Body InteractionsInteratomic Potentials for Solid Mechanics; Atomic-Scale Stress; LINEAR ELASTIC FRACTURE MECHANICS; Conceptual Layout; Stress Concentration; The Griffith Energy Criterion; Opening Modes and Stress Intensity Factors; Some Three-Dimensional Configurations; Elastic Behavior of Multi Fractured Solids; Atomistic View of Fracture; ATOMISTIC INVESTIGATIONS ON BRITTLE FRACTURE; Conceptual Layout; Griffith Criterion for Failure; Failure in Complex Systems; Stress Shielding at Crack-Tip; ACKNOWLEDGMENTS; APPENDIX: NOTATION; REFERENCES 327 $aCHAPTER 2 Dissipative Particle DynamicsINTRODUCTION; FUNDAMENTALS OF DPD; Mathematical Formulation; Units in DPD; Thermostat and Schmidt Number; Integration Algorithms; Boundary Conditions; EXTENSIONS OF DPD; DPD with Energy Conservation; Fluid Particle Model; DPD for Two-Phase Flows; Other Extensions; APPLICATIONS; Polymer Solutions and Melts; Binary Mixtures; Amphiphilic Systems; Red Cells in Microcirculation; SUMMARY; REFERENCES; CHAPTER 3 Trajectory-Based Rare Event Simulations; INTRODUCTION; Simulation of Rare Events; Rare Event Kinetics from Transition State Theory 327 $aThe Reaction Coordinate ProblemAccelerating Dynamics; Trajectory-Based Methods; Outline of the Chapter; TRANSITION STATE THEORY; Statistical Mechanical Definitions; Rate Constants; Rate Constants from Transition State Theory; Variational TST; The Harmonic Approximation; REACTIVE FLUX METHODS; The Bennett-Chandler Procedure; The Effective Positive Flux; The Ruiz-Montero-Frenkel-Brey Method; TRANSITION PATH SAMPLING; Path Probability; Order Parameters; Sampling the Path Ensemble; Shooting Move; Sampling Efficiency; Biasing the Shooting Point; Aimless Shooting; Stochastic Dynamics Shooting Move 327 $aShifting MoveFlexible Time Shooting; Which Shooting Algorithm to Choose?; The Initial Pathway; The Complete Path Sampling Algorithm; Enhancement of Sampling by Parallel Tempering; Multiple-State TPS; Transition Path Sampling Applications; COMPUTING RATES WITH PATH SAMPLING; The Correlation Function Approach; Transition Interface Sampling; Partial Path Sampling; Replica Exchange TIS or Path Swapping; Forward Flux Sampling; Milestoning; Discrete Path Sampling; MINIMIZING THE ACTION; Nudged Elastic Band; Action-Based Sampling; Transition Path Theory and the String Method 327 $aIDENTIFYING THE MECHANISM FROM THE PATH ENSEMBLE 330 $aThis volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE S 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 701 $aBoyd$b Donald B$0855565 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910822750403321 996 $aReviews in computational chemistry$91910004 997 $aUNINA