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Record Nr. |
UNINA9910138049003321 |
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Titolo |
Modeling of molecular properties [[electronic resource] /] / edited by Peter Comba |
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Pubbl/distr/stampa |
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Weinheim, : Wiley-VCH, c2011 |
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ISBN |
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3-527-63641-2 |
1-283-86977-2 |
3-527-63642-0 |
3-527-63640-4 |
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Edizione |
[2nd ed.] |
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Descrizione fisica |
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1 online resource (513 p.) |
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Altri autori (Persone) |
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Disciplina |
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Soggetti |
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Biochemistry |
Chemistry, Inorganic |
Chemistry, Organic |
Molecules - Models |
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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 and index. |
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Nota di contenuto |
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Modeling of Molecular Properties; Contents; Preface; List of Contributors; Part One: Theory and Concepts; 1 Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.2.1 Double-Hybrid Density Functionals; 1.2.2 London-Dispersion-Corrected DFT; 1.3 Examples; 1.3.1 GMTKN30; 1.3.2 A Mechanistic Study with B2PLYP-D; 1.3.3 Double-Hybrids for Excited States; 1.4 Summary and Conclusions; References; 2 Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions |
2.3 Two Consecutive Steps2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References; 3 The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems; 3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.2.1 Wavefunction-Based ab initio Methods; 3.2.2 Density-Based Methods; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and |
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