Handbook of Computational Chemistry
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39

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7

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Published By Springer Netherlands

9789400707108, 9789400707115

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

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 ◽

Cited By ~ 5

Author(s):

Chris Lorenz ◽

Nikos L Doltsinis

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Coarse Grained

Solvent Effects in Quantum Chemistry

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_15 ◽

2012 ◽

pp. 561-571 ◽

Cited By ~ 5

Author(s):

Gerald Monard ◽

Jean-Louis Rivail

Keyword(s):

Quantum Chemistry ◽

Solvent Effects

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

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 ◽

Cited By ~ 1

Author(s):

Igor Schapiro ◽

Patrick Zakhia El-Khoury ◽

Massimo Olivucci

Keyword(s):

Ab Initio ◽

Reaction Mechanisms ◽

Photochemical Reaction ◽

Complex Environments ◽

Isolated Molecules

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 ◽

Cited By ~ 2

Author(s):

Veronica Barone ◽

Oded Hod ◽

Juan E. Peralta

Keyword(s):

Density Functional Theory ◽

Carbon Nanostructures ◽

Density Functional ◽

Functional Theory ◽

One Dimensional

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

Intermolecular Interactions

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_6 ◽

2012 ◽

pp. 157-193 ◽

Cited By ~ 3

Author(s):

Alston J. Misquitta

Keyword(s):

Intermolecular Interactions

Chemical Reactions: Thermochemical Calculations

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_13 ◽

2012 ◽

pp. 467-482

Author(s):

John D. Watts

Keyword(s):

Chemical Reactions

Quantum Cluster Theory for the Polarizable Continuum Model (PCM)

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_28 ◽

2012 ◽

pp. 1043-1066 ◽

Cited By ~ 1

Author(s):

Roberto Cammi ◽

Jacopo Tomasi

Keyword(s):

Continuum Model ◽

Polarizable Continuum Model ◽

Cluster Theory ◽

Quantum Cluster ◽

Polarizable Continuum

Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment

Handbook of Computational Chemistry ◽

10.1007/978-94-007-0711-5_37 ◽

2012 ◽

pp. 1309-1342 ◽

Cited By ~ 4

Author(s):

Alexander Golbraikh ◽

Xiang Simon Wang ◽

Hao Zhu ◽

Alexander Tropsha

Keyword(s):

Risk Assessment ◽

Drug Discovery ◽

Qsar Modeling ◽

Chemical Risk ◽

Chemical Risk Assessment ◽

Modeling Methods