04042nam 2200553 450 991083056880332120230808192104.01-119-15756-01-119-15755-2(CKB)3710000000615934(EBL)4451909(MiAaPQ)EBC4451909(OCoLC)945198566(EXLCZ)99371000000061593420160329h20162016 uy 0engur|n|---|||||rdacontentrdamediardacarrierReviews in computational chemistryVolume 29 /edited by Abby L. Parrill and Kenny B. LipkowitzHoboken, New Jersey :Wiley,2016.©20161 online resource (607 p.)Reviews in Computational Chemistry,1069-3599 ;Volume 29Description based upon print version of record.1-119-14873-1 1-119-10393-2 Includes bibliographical references at the end of each chapters and index.Title Page; Table of Contents; CONTRIBUTORS; PREFACE; CONTRIBUTORS TO PREVIOUS VOLUMES; 1 NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY; INTRODUCTION; THEORY BACKGROUND; NONCOVALENT INTERACTIONS IN DFT; PERFORMANCE OF DENSITY FUNCTIONALS FOR NONCOVALENT INTERACTIONS; NONCOVALENT INTERACTIONS IN PERSPECTIVE; ACKNOWLEDGMENTS; REFERENCES; 2 LONG-RANGE INTERPARTICLE INTERACTIONS; INTRODUCTION; THE INTERACTION ENERGY AT LONG RANGE; MOLECULAR QED THEORY; ELECTROSTATIC INTERACTION IN MULTIPOLAR QED; ENERGY TRANSFER; MEDIATION OF RET BY A THIRD BODYDISPERSION POTENTIAL BETWEEN A PAIR OF ATOMS OR MOLECULESTRIPLE-DIPOLE DISPERSION POTENTIAL; DISPERSION FORCE INDUCED BY EXTERNAL RADIATION; MACROSCOPIC QED; SUMMARY; REFERENCES; 3 EFFICIENT TRANSITION STATE MODELING USING MOLECULAR MECHANICS FORCE FIELDS FOR THE EVERYDAY CHEMIST; INTRODUCTION; MOLECULAR MECHANICS AND TRANSITION STATE BASICS; GROUND STATE FORCE FIELD TECHNIQUES; TSFF TECHNIQUES; CONCLUSION AND PROSPECTS; REFERENCES; 4 MACHINE LEARNING IN MATERIALS SCIENCE; INTRODUCTION; SUPERVISED LEARNING; UNSUPERVISED LEARNING; SELECTED MATERIALS SCIENCE APPLICATIONS; ADDITIONAL RESOURCESSUMMARYACKNOWLEDGMENTS; REFERENCES; 5 DISCOVERING NEW MATERIALS VIA A PRIORI CRYSTAL STRUCTURE PREDICTION; INTRODUCTION AND SCOPE; CRYSTAL LATTICES AND POTENTIAL ENERGY SURFACES; CALCULATING ENERGIES AND OPTIMIZING GEOMETRIES; METHODS TO PREDICT CRYSTAL STRUCTURES; THE NITTY-GRITTY ASPECTS OF EVOLUTIONARY ALGORITHMS; PRACTICAL ASPECTS OF CARRYING OUT AN EVOLUTIONARY STRUCTURE SEARCH; CRYSTAL STRUCTURE PREDICTION AT EXTREME PRESSURES; NOTE IN PROOF; CONCLUSIONS; ACKNOWLEDGMENTS; REFERENCES; 6 INTRODUCTION TO MAXIMALLY LOCALIZED WANNIER FUNCTIONS; INTRODUCTION; THEORY; APPLICATIONSHINTS ABOUT MLWFs NUMERICAL COMPUTATIONREFERENCES; 7 METHODS FOR A RAPID AND AUTOMATED DESCRIPTION OF PROTEINS; INTRODUCTION; PROTEIN STRUCTURE DESCRIPTION METHODS BASED ON FRENET COORDINATES AND/OR COARSE GRAINING; THE AUTOMATED PROTEIN STRUCTURE ANALYSIS (APSA); THE CURVATURE-TORSION DESCRIPTION FOR IDEALIZED SECONDARY STRUCTURES; IDENTIFICATION OF HELICES, STRANDS, AND COILS; A CLOSER LOOK AT HELICES: DISTINCTION BETWEEN α- AND 310-HELICES; ANALYSIS OF TURNS; INTRODUCTION OF A STRUCTURAL ALPHABET; DESCRIPTION OF PROTEIN SIMILARITY; DESCRIPTION OF PROTEIN FOLDING; CONCLUDING REMARKSACKNOWLEDGMENTSREFERENCES; INDEX; End User License AgreementReviews in Computational ChemistryChemistryData processingPeriodicalsChemistryMathematicsPeriodicalsChemistryData processingChemistryMathematics542/.8Parrill Abby L.Lipkowitz Kenny B.MiAaPQMiAaPQMiAaPQBOOK9910830568803321Reviews in computational chemistry975999UNINA