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Advances in quantum chemistry. Vol. 59, Combining quantum mechanics and molecular mechanics /
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. * Publishes art...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
London ; Burlington, MA :
Academic,
2010.
|
| Edición: | 1st ed. |
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
| LEADER | 00000cam a2200000Ia 4500 | ||
|---|---|---|---|
| 001 | SCIDIR_ocn689054603 | ||
| 003 | OCoLC | ||
| 005 | 20231117044539.0 | ||
| 006 | m o d | ||
| 007 | cr cnu---unuuu | ||
| 008 | 101203s2010 enk ob 011 0 eng d | ||
| 040 | |a N$T |b eng |e pn |c N$T |d OCLCQ |d MHW |d OCLCQ |d OPELS |d OCLCQ |d OCLCF |d EBLCP |d MERUC |d UKDOC |d DEBSZ |d OCLCQ |d VGM |d OCLCQ |d SFB |d OCLCO |d OCLCQ |d OCLCO | ||
| 019 | |a 781626451 |a 813225794 | ||
| 020 | |a 9780123808998 |q (electronic bk.) | ||
| 020 | |a 0123808995 |q (electronic bk.) | ||
| 020 | |a 9780123808981 |q (electronic bk.) | ||
| 020 | |a 0123808987 |q (electronic bk.) | ||
| 035 | |a (OCoLC)689054603 |z (OCoLC)781626451 |z (OCoLC)813225794 | ||
| 050 | 4 | |a QD453 |b .A38eb vol. 59 | |
| 072 | 7 | |a SCI |x 013050 |2 bisacsh | |
| 082 | 0 | 4 | |a 541.28 |2 22 |
| 245 | 0 | 0 | |a Advances in quantum chemistry. |n Vol. 59, |p Combining quantum mechanics and molecular mechanics / |c editors, John R. Sabin, Erkki Br�andas, Sylvio Canuto. |
| 246 | 3 | 0 | |a Combining quantum mechanics and molecular mechanics |
| 250 | |a 1st ed. | ||
| 260 | |a London ; |a Burlington, MA : |b Academic, |c 2010. | ||
| 300 | |a 1 online resource (xvi, 416 pages) | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 504 | |a Includes bibliographical references and index. | ||
| 520 | |a Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. * Publishes articles, invited reviews and proceedings of major international conferences and workshops * Written by leading international researchers in quantum and theoretical chemistry * Highlights important interdisciplinary developments. | ||
| 588 | 0 | |a Print version record. | |
| 505 | 0 | |a Cover; Editorial Board; Titlte page; Copyright page; Contents; Preface; Contributors; CHAPTER 1; Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods; Introduction; Partition of a System into QM and MM Parts; Treatment of the QM/MM Boundary; Interactions in the QM/MM Coupling; Computational Aspects; Future Prospects; References; CHAPTER 2; Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes; Introduction; The QM/MM Framework for Spectroscopic Studies; Applications; Final Remarks and Conclusions | |
| 505 | 8 | |a AcknowledgmentsReferences; CHAPTER 3; Use of the Average Solvent Potential Approach in the Study of Solvent Effects; Introduction; The Mean Field Approximation; The ASEP/MD Method; Validity of the Mean Field Approximation; Examples of Applications; Summary; References; CHAPTER 4; QM/MM Approaches to the Electronic Spectra of Hydrogen-Bonding Systems with Connection to Many-Body Decomposition Schemes; Introduction; Theoretical Methods; Applications; Final Remarks and Conclusions; References; CHAPTER 5 | |
| 505 | 8 | |a Molecular Dynamics of Polypeptides and Their Inclusion Compounds with rbeta-Cyclodextrin in Aqueous Solution Using DC-SCC-DFTB/UFF ApproachIntroduction; Theoretical Approach; Polypeptides and their inclusion compounds with rbeta-cyclodextrin in aqueous solution; Final Remarks; Acknowledgments; References; CHAPTER 6; Computer Simulations of Photobiological Processes: The Effect of the Protein Environment; Introduction; Theory; Applications; Final Remarks and Conclusions; References; CHAPTER 7 | |
| 505 | 8 | |a Ab Initio Quantum Mechanical Charge Field Molecular Dynamics-A Nonparametrized First-Principle Approach to Liquids and SolutionsIntroduction; Methodology; Application of the QMCF MD Methodology; Outlook; References; CHAPTER 8; Applications of Mixed-Quantum/Classical Trajectories to the Study of Nuclear Quantum Effects in Chemical Reactions and Vibrational Relaxation Processes; Introduction; Mixed-Q/C Propagations Schemes; Hydrogen Transfer in Gas Phase; Proton and Hydride Transfer in Condensed Phase; Vibrational Energy Relaxation; Concluding Remarks; Acknowledgments; References; CHAPTER 9 | |
| 505 | 8 | |a Development of a Quantum Chemical Method Combined with a Theory of Solutions-Free-Energy Calculation for Chemical Reactions by Condensed Phase SimulationsIntroduction; Quantum Chemical Approach; Theory of Solutions; Combination of Quantum Chemical Method with Theory of Solutions; Conclusions and Perspectives; References; CHAPTER 10; A Guide to QM/MM Methodology and Applications; Introduction; Basic Concepts of QM/MM Methodology; QM/MM Optimization Techniques for Potential Energy Surfaces; QM/MM Approaches to the Simulation of Kinetics and Thermodynamics in the Condensed Phase | |
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 6 | |a Chimie quantique. |0 (CaQQLa)201-0045730 | |
| 650 | 7 | |a SCIENCE |x Chemistry |x Physical & Theoretical. |2 bisacsh | |
| 650 | 7 | |a Quantum chemistry |2 fast |0 (OCoLC)fst01085086 | |
| 700 | 1 | |a Sabin, John R. | |
| 700 | 1 | |a Br�andas, Erkki. | |
| 700 | 1 | |a Canuto, Sylvio. | |
| 776 | 0 | 8 | |i Print version: |t Advances in quantum chemistry. Vol. 59, Combining quantum mechanics and molecular mechanics. |b 1st ed. |d London ; Burlington, MA : Academic, 2010 |z 9780123808981 |w (OCoLC)540108937 |
| 856 | 4 | 0 | |u https://sciencedirect.uam.elogim.com/science/book/9780123808981 |z Texto completo |