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1. |
Record Nr. |
UNINA9910830568803321 |
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Titolo |
Reviews in computational chemistry . Volume 29 / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
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Pubbl/distr/stampa |
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Hoboken, New Jersey : , : Wiley, , 2016 |
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©2016 |
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ISBN |
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1-119-15756-0 |
1-119-15755-2 |
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Descrizione fisica |
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1 online resource (607 p.) |
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Collana |
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Reviews in Computational Chemistry, , 1069-3599 ; ; Volume 29 |
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Disciplina |
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Soggetti |
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Chemistry - Data processing |
Chemistry - Mathematics |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references at the end of each chapters and index. |
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Nota di contenuto |
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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; |
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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 |
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2. |
Record Nr. |
UNINA9910895782403321 |
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Titolo |
Nerítica : revista do Centro de Biologia Marinha da Universidade Federal do Paraná, em Pontal do Sul PR |
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Pubbl/distr/stampa |
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Pontal do Sul, PR, [Brasil], : O Centro, 1986- |
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Descrizione fisica |
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Disciplina |
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Soggetti |
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Marine biology |
Oceanography |
Mariculture |
Marine biology - Brazil |
Oceanography - Brazil |
Mariculture - Brazil |
Marine biology - Brazil - Paraná (State) |
Oceanography - Brazil - Paraná (State) |
Mariculture - Brazil - Paraná (State) |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Periodico |
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Note generali |
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