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Canuto, Sylvio

Solvation Effects on Molecules and Biomolecules

Canuto, Sylvio - Solvation Effects on Molecules and Biomolecules, ebook

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ISBN: 9781402082702
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Table of contents

2. Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches
Benedetta Mennucci

3. The multipole moment expansion solvent continuum model: a brief review
MANUEL F. RUIZ-LÓPEZ

4. The Discrete Reaction Field approach for calculating solvent effects
Piet Th. Duijnen, Marcel Swart, Lasse Jensen

5. Thermochemical Analysis of the Hydration of Neutral Solutes
Axel Bidon-Chanal, Jose MarÍa LÓpez, Modesto Orozco, F. Javier Luque

6. Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids
Silvia Gomes EstÁcio, Hugo F.M.C. Martiniano, Paulo Cabral Do Couto, Benedito JOSÉ Costa Cabral

7. Solvent Effects on Radiative and Non-Radiative Excited State Decays
Aurora MuÑoz Losa, Ignacio Fdez. GalvÁn, M. Elena MartÍn, Manuel A. Aguilar

8. The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes
Kaline Coutinho, Roberto Rivelino, Herbert C. Georg, Sylvio Canuto

9. Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems
Andrea Amadei, Massimiliano Aschi, Alfredo Di Nola

10. An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state
ANDERS ÖHRN, GUNNAR KARLSTRÖM

11. Molecular Dynamics Simulation Methods including Quantum Effects
THOMAS S. HOFER, BERNHARD R. RANDOLF, BERND M. RODE

12. Solvation In Polymers
Hossein Eslami, Florian MÜller-Plathe

13. Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View
Daniel Tunega, Adelia J. A. Aquino, Georg Haberhauer, Martin H. Gerzabek, Hans Lischka

14. Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods
Kestutis Aidas, Jacob Kongsted, Kurt V. Mikkelsen

15. Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach
Marcus Elstner, Qiang Cui

16. Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity
Steve Scheiner

17. Solvation in Supercritical Fluids
Ana C. Furlan, Frank W. FÁvero, Javier Rodriguez, Daniel Laria, Munir S. Skaf

18. A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics
Hideaki Takahashi, Nobuyuki Matubayasi, Masayoshi Nakano

19. Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study
GUSTAVO M. SEABRA, ROSS C. WALKER, ADRIAN E. ROITBERG

Keywords: Chemistry, Theoretical and Computational Chemistry, Molecular Medicine, Physical Chemistry, Materials Science, general

Author(s)
Publisher
Springer
Publication year
2008
Language
en
Edition
1
Series
Challenges and Advances in Computational Chemistry and Physics
Category
Natural Sciences
Format
Ebook
eISBN (PDF)
9781402082702

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