Solvation Effects on Molecules and Biomolecules Computational Methods and Applications /
| Autor Corporativo: | |
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| Otros Autores: | |
| Formato: | eBook |
| Lenguaje: | English |
| Publicado: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2008.
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| Edición: | 1st ed. 2008. |
| Colección: | Challenges and Advances in Computational Chemistry and Physics,
6 |
| Materias: | |
| Acceso en línea: | https://doi.org/10.1007/978-1-4020-8270-2 |
Tabla de Contenidos:
- Solvation Models for Molecular Properties: Continuum Versus Discrete Approaches
- The multipole moment expansion solvent continuum model: a brief review
- The Discrete Reaction Field approach for calculating solvent effects
- Thermochemical Analysis of the Hydration of Neutral Solutes
- Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids
- Solvent Effects on Radiative and Non-Radiative Excited State Decays
- The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes
- Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems
- An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state
- Molecular Dynamics Simulation Methods including Quantum Effects
- Solvation In Polymers
- Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View
- Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods
- Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach
- Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity
- Solvation in Supercritical Fluids
- 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
- Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study.