LEADER 04043nam 2200553 450 001 9910136542403321 005 20171024235243.0 010 $a1-119-15756-0 010 $a1-119-15755-2 035 $a(CKB)3710000000615934 035 $a(EBL)4451909 035 $a(MiAaPQ)EBC4451909 035 $a(EXLCZ)993710000000615934 100 $a20160329h20162016 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 00$aReviews in computational chemistry$hVolume 29 /$fedited by Abby L. Parrill and Kenny B. Lipkowitz 210 1$aHoboken, New Jersey :$cWiley,$d2016. 210 4$dİ2016 215 $a1 online resource (607 p.) 225 0 $aReviews in Computational Chemistry,$x1069-3599 ;$vVolume 29 300 $aDescription based upon print version of record. 311 $a1-119-14873-1 311 $a1-119-10393-2 320 $aIncludes bibliographical references at the end of each chapters and index. 327 $aTitle 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 BODY 327 $aDISPERSION 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 RESOURCES 327 $aSUMMARYACKNOWLEDGMENTS; 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; APPLICATIONS 327 $aHINTS 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 ?- AND 310-HELICES; ANALYSIS OF TURNS; INTRODUCTION OF A STRUCTURAL ALPHABET; DESCRIPTION OF PROTEIN SIMILARITY; DESCRIPTION OF PROTEIN FOLDING; CONCLUDING REMARKS 327 $aACKNOWLEDGMENTSREFERENCES; INDEX; End User License Agreement 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing$vPeriodicals 606 $aChemistry$xMathematics$vPeriodicals 608 $aElectronic books. 615 0$aChemistry$xData processing 615 0$aChemistry$xMathematics 676 $a542/.8 702 $aParrill$b Abby L. 702 $aLipkowitz$b Kenny B. 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910136542403321 996 $aReviews in computational chemistry$9975999 997 $aUNINA