Handbook of Computational Chemistry
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39

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Published By Springer Netherlands

9789400707108, 9789400707115

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_24 ◽

2012 ◽

pp. 901-938 ◽

Author(s):

Veronica Barone ◽

Oded Hod ◽

Juan E. Peralta

Keyword(s):

Density Functional Theory ◽

Carbon Nanostructures ◽

Density Functional ◽

Functional Theory ◽

One Dimensional

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Variation of the Surface to Bulk Contribution to Cluster Properties

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_25 ◽

2012 ◽

pp. 939-954

Author(s):

Antonis N. Andriotis ◽

Zacharias G. Fthenakis ◽

Madhu Menon

Keyword(s):

Cluster Properties

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

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_7 ◽

2012 ◽

pp. 195-238 ◽

Author(s):

Chris Lorenz ◽

Nikos L Doltsinis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

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Solvent Effects in Quantum Chemistry

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_15 ◽

2012 ◽

pp. 561-571 ◽

Author(s):

Gerald Monard ◽

Jean-Louis Rivail

Keyword(s):

Quantum Chemistry ◽

Solvent Effects

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Quantitative Structure–Activity Relationships of Antimicrobial Compounds

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_38 ◽

2012 ◽

pp. 1343-1357

Author(s):

F. P. Maguna ◽

N. B. Okulik ◽

Eduardo A. Castro

Keyword(s):

Antimicrobial Compounds ◽

Quantitative Structure ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_39 ◽

2012 ◽

pp. 1359-1404 ◽

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

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_29 ◽

2012 ◽

pp. 1067-1093 ◽

Author(s):

B. F. Minaev ◽

V. O. Minaeva ◽

Hans Ågren

Keyword(s):

Orbit Coupling ◽

Enzymatic Reactions ◽

Spin Orbit Coupling ◽

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Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_4 ◽

2012 ◽

pp. 95-133 ◽

Author(s):

Heiko Jacobsen ◽

Luigi Cavallo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Instruction Manual

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Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_19 ◽

2012 ◽

pp. 667-721

Author(s):

Alexey A. Popov

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Modeling of Nanostructures

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_27 ◽

2012 ◽

pp. 995-1041

Author(s):

Hande Toffoli ◽

Sakir Erkoç ◽

Daniele Toffoli

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