Handbook of Computational Chemistry
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58

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Published By Springer International Publishing

9783319272818, 9783319272825

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Ontologies in Chemoinformatics

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_55 ◽

2017 ◽

pp. 2163-2181

Author(s):

Janna Hastings ◽

Christoph Steinbeck

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Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_7 ◽

2017 ◽

pp. 337-396 ◽

Cited By ~ 1

Author(s):

Chris Lorenz ◽

Nikos L. Doltsinis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Coarse Grained

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Spin-Orbit Coupling in Enzymatic Reactions and the Role of Spin in Biochemistry

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_29 ◽

2017 ◽

pp. 1557-1587 ◽

Cited By ~ 2

Author(s):

Boris F. Minaev ◽

Hans Ågren ◽

V. O. Minaeva

Keyword(s):

Orbit Coupling ◽

Enzymatic Reactions ◽

Spin Orbit Coupling ◽

Spin Orbit

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Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_33 ◽

2017 ◽

pp. 1697-1739 ◽

Cited By ~ 1

Author(s):

Mario Barbatti ◽

Matthias Ruckenbauer ◽

Jaroslaw J. Szymczak ◽

Bernhard Sellner ◽

Mario Vazdar ◽

...

Keyword(s):

Excited States ◽

Model Systems

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Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_19 ◽

2017 ◽

pp. 1031-1096

Author(s):

Alexey A. Popov

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Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_39 ◽

2017 ◽

pp. 1943-1994

Author(s):

Igor Schapiro ◽

Patrick Zakhia El-Khoury ◽

Massimo Olivucci

Keyword(s):

Ab Initio ◽

Reaction Mechanisms ◽

Photochemical Reaction ◽

Complex Environments ◽

Isolated Molecules

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Predicting ADME Properties of Chemicals

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_59 ◽

2017 ◽

pp. 2265-2301 ◽

Cited By ~ 1

Author(s):

Hyun Kil Shin ◽

Young-Mook Kang ◽

Kyoung Tai No

Keyword(s):

Adme Properties

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Statistical Mechanics of Force-Induced Transitions of Biopolymers

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_8 ◽

2017 ◽

pp. 397-419

Author(s):

Sanjay Kumar

Keyword(s):

Statistical Mechanics

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Solvent Effects on Molecular Electric Properties

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_44 ◽

2017 ◽

pp. 741-794 ◽

Cited By ~ 1

Author(s):

Miroslav Medved’ ◽

Šimon Budzák ◽

Wojciech Bartkowiak ◽

Heribert Reis

Keyword(s):

Solvent Effects ◽

Electric Properties

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Molecular Aspects of Solvation Investigated Using Statistical Mechanics

Handbook of Computational Chemistry ◽

10.1007/978-3-319-27282-5_45 ◽

2017 ◽

pp. 963-979

Author(s):

Norio Yoshida ◽

Katsura Nishiyama

Keyword(s):

Statistical Mechanics ◽

Molecular Aspects

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