Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
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Published By Elsevier

9780123808981

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Development of a Quantum Chemical Method Combined with a Theory of Solutions—Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59009-9 ◽

2010 ◽

pp. 283-351 ◽

Cited By ~ 2

Author(s):

Hideaki Takahashi ◽

Nobuyuki Matubayasi ◽

Masayoshi Nakano

Keyword(s):

Free Energy ◽

Chemical Reactions ◽

Condensed Phase ◽

Quantum Chemical ◽

Chemical Method ◽

Free Energy Calculation ◽

Energy Calculation ◽

Quantum Chemical Method

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Preface

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59014-2 ◽

2010 ◽

pp. ix-xi ◽

Cited By ~ 3

Author(s):

Sylvio Canuto

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Applications of Mixed-Quantum/Classical Trajectories to the Study of Nuclear Quantum Effects in Chemical Reactions and Vibrational Relaxation Processes

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59008-7 ◽

2010 ◽

pp. 247-282 ◽

Cited By ~ 7

Author(s):

Gustavo Pierdominici-Sottile ◽

Sebastián Fernández Alberti ◽

Juliana Palma

Keyword(s):

Chemical Reactions ◽

Vibrational Relaxation ◽

Quantum Effects ◽

Relaxation Processes ◽

Classical Trajectories ◽

Nuclear Quantum Effects

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Ab Initio Quantum Mechanical Charge Field Molecular Dynamics—A Nonparametrized First-Principle Approach to Liquids and Solutions

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59007-5 ◽

2010 ◽

pp. 213-246 ◽

Cited By ~ 63

Author(s):

Thomas S. Hofer ◽

Andreas B. Pribil ◽

Bernhard R. Randolf ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Quantum Mechanical ◽

First Principle ◽

Charge Field ◽

Mechanical Charge

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Use of the Average Solvent Potential Approach in the Study of Solvent Effects

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59003-8 ◽

2010 ◽

pp. 59-97 ◽

Cited By ~ 2

Author(s):

Ignacio Fdez. Galván ◽

Aurora Muñoz-Losa ◽

Catalina Soriano-Correa ◽

M. Luz Sánchez ◽

M. Elena Martín ◽

...

Keyword(s):

Solvent Effects ◽

Potential Approach

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Editorial Board

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59011-7 ◽

2010 ◽

pp. ii

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Copyright

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59013-0 ◽

2010 ◽

pp. iv

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Molecular Dynamics of Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution Using DC–SCC–DFTB/UFF Approach

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59005-1 ◽

2010 ◽

pp. 145-180 ◽

Cited By ~ 1

Author(s):

Guilherme Ferreira de Lima ◽

Thomas Heine ◽

Hélio Anderson Duarte

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Inclusion Compounds

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Index

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59016-6 ◽

2010 ◽

pp. 401-416

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Contributors

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

10.1016/s0065-3276(10)59015-4 ◽

2010 ◽

pp. xiii-xvi

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Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM MethodsLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

Development of a Quantum Chemical Method Combined with a Theory of Solutions—Free-Energy Calculation for Chemical Reactions by Condensed Phase Simulations

Preface

Applications of Mixed-Quantum/Classical Trajectories to the Study of Nuclear Quantum Effects in Chemical Reactions and Vibrational Relaxation Processes

Ab Initio Quantum Mechanical Charge Field Molecular Dynamics—A Nonparametrized First-Principle Approach to Liquids and Solutions

Use of the Average Solvent Potential Approach in the Study of Solvent Effects

Editorial Board

Copyright

Molecular Dynamics of Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution Using DC–SCC–DFTB/UFF Approach

Index

Contributors

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
Latest Publications