Cargando…

Practical Aspects of Computational Chemistry II An Overview of the Last Two Decades and Current Trends /

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the...

Descripción completa

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor Corporativo: SpringerLink (Online service)
Otros Autores: Leszczynski, Jerzy (Editor ), Shukla, Manoj (Editor )
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Dordrecht : Springer Netherlands : Imprint: Springer, 2012.
Edición:1st ed. 2012.
Temas:
Acceso en línea:Texto Completo
Tabla de Contenidos:
  • On two recent developments in the description of molecular properties in solution by using the Polarizable Continuum Model (PCM): the coupled-cluster theory, and the molecules at extreme pressures
  • The distribution of internal distances for ionic pairs in solvents of various polarity
  • Digraph in Chemistry: All Possible Structures and Temperature-dependent Distribution of Water Cluster
  • "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems"
  • "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems"
  • Modelling of Chemical Reactivity of Carbon Nanotubes: A Review
  • Advancing Understanding and Design of Functional Materials through Theoretical and Computational Chemical Physics
  • New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity and Toxicity
  • Progress in Predictions of Environmentally Important Physico-Chemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations
  • State-of-the-art calculations of the 3d transition-metal dimers: Mn2 and Sc2
  • Theoretical Study of -Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes
  • Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions
  • Computational Perspectives on Organolithium Carbenoids
  • Potential Path of DNA Damage: Electron Attachment Induced DNA Single Strand Breaks.