<図書>
Reviews in computational chemistry
責任表示 | edited by Kenny B. Lipkowitz and Donald B. Boyd |
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データ種別 | 図書 |
出版者 | New York, N.Y. : VCH |
出版者 | Weinheim : VCH Verlagsgesellschaft |
出版年 | c1990- |
本文言語 | 英語 |
大きさ | v. : ill. ; 25 cm |
概要 | Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents t...e most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) This third volume of the ongoing series documents recent advances and developments in four contributed chapters on optimization methods in computational chemistry, predicting three-dimensional structures of oligopeptides, molecular modeling using nuclear magnetic resonance data, and computer-assisted methods in the evaluation of chemical toxicity. An updated, greatly enlarged compendium of software for molecular modeling appears as an appendix. Annotation copyright by Book News, Inc., Portland, OR Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Ab initio calculations, computing reaction pathways, and molecular dynamics are examined in this fourth volume of Reviews in Computational Chemistry. The articles present recent advances made, and also serve to introduce the novice to this expanding field. Also included is an evaluation of the current computational chemistry curriculum, and an appendix with a large compendium of molecular modeling software. Annotation copyright by Book News, Inc., Portland, OR Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) The series is designed to help the chemistry community keep current with the new developments in computational techniques for organic, pharmaceutical, physical, and biological chemistry. Volume 7 contains chapters on molecular similarity and 3D databases that are used with combinatorial chemistry and molecular diversity strategies. Other chapters address hybrid quantum mechanical-molecular mechanical (QM/MM) methods; density functional theory (DFT), including biomolecular applications; and prediction of vibrational circular dichroism spectra. Includes information about the job market and an appendix on available programs and Internet tools. Annotation copyright by Book News, Inc., Portland, OR Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) The eighth volume in the series contains five contributions on: computations in treating fullerenes and carbon aggregates; pseudopotential calculations of transition metal compounds; effective core potential approaches to the chemistry of the heavier elements; relativistic effects in chemistry; and the ab initio computation of nuclear magnetic resonance chemical shielding. In the preface, the editors report that the Reviews in Computational Chemistry home page contains background information about scope and style for potential readers and authors, the tables of contents of all volumes, and graphics and supplementary material as adjuncts to the chapters. Annotation copyright by Book News, Inc., Portland, OR Aimed at both the novice molecular modeler and the expert computational chemist, five chapters discuss how molecular modeling of peptidomimetics plays a key role in drug discovery (with examples of successful computer-aided drug design); thermodynamic perturbation and thermodynamic integration approaches in molecular dynamic simulations; and molecular modeling of carbohydrates, the best empirical force fields to use in molecular mechanics, and molecular shape as a useful quantitative descriptor. Annotation copyrighted by Book News, Inc., Portland, OR Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) Students in computational chemistry can alter the angle of that steep learning curve to a more manageable level and professionals can keep track of the latest research in this series, which presents the most recent research in the field in a single volume. This number, which widely features extensive computer models and simulations, covers linear-scaling methods in quantum chemistry, conical intersections in molecular systems, variational transition state theory with multidimensional tunneling, coarse-grain modeling of polymers, analysis of chemical information content using Shannon entropy, applications of support vector machines in chemistry, and a review article of the history of how computational chemistry became important to the pharmaceutical industry. Annotation ©2007 Book News, Inc., Portland, OR (booknews.com) This book series contains pedagogically driven reviews of computational methods for the novice molecular modeler as well as for the expert computational scientist. Topics covered in this volume include computational methods needed to computer π interactions accurately, quantum mechanical methods used for computing weakly bound clusters, computing excited state properties with time-dependent density functional theory, and methods for computing quantum phase transitions. Also covered are real-space and multi-grid methods, hybrid methods for atomic level simulations spanning multiple time scales and multiple length scales, techniques used for extending time scales in atomic level simulations, and strategies for simulating ionic liquids. Book jacket.続きを見る |
所蔵情報
状態 | 巻次 | 所蔵場所 | 請求記号 | 刷年 | 文庫名称 | 資料番号 | コメント | 予約・取寄 | 複写申込 | 自動書庫 |
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14 | 芸工図 2F 書架 | 430/L67/14 | 2000 |
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072032199005123 |
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8 | 芸工図 2F 書架 | 430/L67/8 | 1996 |
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072032196005346 |
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9 | 芸工図 2F 書架 | 430/L67/9 | 1996 |
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072032197000067 |
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7. VCH Publishers | 芸工図 2F 書架 | 430/L67/7 | 1996 |
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072032195006995 |
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8. VCH Publishers | 【故障中】理系図 自動書庫 | 430.1/L 67/54970008 | 1996 |
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054211997000088 |
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10. VCH Publishers | 【故障中】理系図 自動書庫 | 430.1/L 67/50970012 | 1997 |
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050221997000123 |
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10. VCH Publishers | 芸工図 2F 書架 | 430/L67/10 | 1997 |
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072032197000070 |
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15. Wiley-VCH | 芸工図 2F 書架 | 430/L67/15 | 2000 |
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072032100004971 |
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書誌詳細
一般注記 | Imprint varies: Wiley-VCH (v. 13-) Includes bibliographical references and indexes |
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著者標目 | Lipkowitz, Kenny B. Boyd, Donald B. |
件 名 | LCSH:Chemistry -- Data processing
全ての件名で検索
LCSH:Chemistry -- Mathematics 全ての件名で検索 |
分 類 | LCC:QD39.3.E46 DC20:542/.8 |
書誌ID | 1000907100 |
ISBN | 089573754X |
NCID | BA10970029 |
巻冊次 | [1]VCH Publishers ; ISBN:089573754X [1]VCH Verlagsgesellschaft ; ISBN:3527278451 [1]Wiley-VCH ; ISBN:0471187283 2. VCH Publishers ; ISBN:1560815159 2. VCH Verlagsgesellschaft ; ISBN:3527283382 2. Wiley-VCH ; ISBN:0471188107 3. VCH Publishers ; ISBN:1560816198 3. VCH Verlagsgesellschaft ; ISBN:3527896198 ; XISBN:3527278451 3. Wiley-VCH ; ISBN:0471188530 4. VCH Publishers ; ISBN:1560816201 ; XISBN:0895736201 4. VCH Verlagsgesellschaft ; ISBN:3527896201 ; XISBN:3527276201 4. Wiley-VCH ; ISBN:0471188549 5. VCH Publishers ; XISBN:1560816589 5. VCH Verlagsgesellschaft 6. VCH Publishers ; ISBN:1560816678 ; XISBN:1527896589 7. VCH Publishers ; ISBN:1560819154 7. Wiley-VCH ; ISBN:0471186287 8. VCH Publishers ; ISBN:1560819294 9. VCH Publishers ; ISBN:1560819308 10. VCH Publishers ; ISBN:156081957X 11. VCH Publishers ; ISBN:0471192481 12. VCH Publishers ; ISBN:0471246719 13. Wiley-VCH ; ISBN:047133135X 14. Wiley-VCH ; ISBN:0471354953 15. Wiley-VCH ; ISBN:0471361682 16. Wiley-VCH ; ISBN:0471386677 17. Wiley-VCH ; ISBN:0471398454 18. Wiley-VCH ; ISBN:0471215767 19 ; ISBN:0471235857 20 ; ISBN:0471445258 21 ; ISBN:047168239X 22 ; ISBN:0471779385 23 ; ISBN:9780470082010 25 ; ISBN:9780470179987 26 ; ISBN:9780470388396 |
登録日 | 2009.09.16 |
更新日 | 2017.10.03 |