Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz

• Record Nr.: UNINA9910136542403321
• Pubbl/distr/stampa: Hoboken, New Jersey : , : Wiley, , 2016; ©2016
• ISBN: 1-119-15756-0; 1-119-15755-2
• Descrizione fisica: 1 online resource (607 p.)
• Collana: Reviews in Computational Chemistry, , 1069-3599 ; ; Volume 29
• Disciplina: 542/.8
• Soggetti: Chemistry - Data processing; Chemistry - Mathematics; Electronic books.
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references at the end of each chapters and index.
• Nota di contenuto: 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 BODY; DISPERSION 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; SUMMARYACKNOWLEDGMENTS; 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; HINTS 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 REMARKS; ACKNOWLEDGMENTSREFERENCES; INDEX; End User License Agreement