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Handbook of Computational Chemistry

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Welcome to the homepage of Handbook of Computational Chemistry, a comprehensive reference work from Springer.

Information and more details about the extent of this project can be found under Aims & Scope.

We welcome you and look forward to your participation in this exciting project.

Jerzy Leszczynski

(Editor in Chief)

  1. From Quantum Theory to Computational Chemistry. A Brief Account of Developments
  2. The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics
  3. Remarks on Wave Function Theory and Methods
  4. Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
  5. Introduction to Response Theory
  6. Intermolecular Interactions
  7. Molecular Dynamics Simulation: From "Ab Initio" to "Coarse Grained"
  8. Statistical Mechanics of Force-Induced Transitions of Biopolymers
  9. Molecular Mechanics: Method and Applications
  10. Molecular Structure and Vibrational Spectra
  11. Molecular Electric, Magnetic, and Optical Properties
  12. Weak Intermolecular Interactions: A Supermolecular Approach
  13. Chemical Reactions: Thermochemical Calculations
  14. Calculation of Excited States: Molecular Photophysics and Photochemistry on Display
  15. Solvent Effects in Quantum Chemistry
  16. Auxiliary Density Functional Theory: From Molecules to Nanostructures
  17. Guide to Programs for Non-relativistic Quantum Chemistry Calculations
  18. Functional Nanostructures and Nanocomposites - Numerical Modeling Approach and Experiment
  19. Structures and Stability of Fullerenes, Metallofullerenes, and Their Derivatives
  20. Structures and Electric Properties of Semiconductor Clusters
  21. Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2-24
  22. Fundamental Structural, Electronic, and Chemical Properties of Carbon Nanostructures: Graphene, Fullerenes, Carbon Nanotubes, and Their Derivatives
  23. Optical Properties of Quantum Dot Nano-composite Materials Studied by Solid-State Theory Calculations
  24. Modeling of Quasi-One-Dimensional Carbon Nanostructures with Density Functional Theory
  25. Variation of the Surface to Bulk Contribution to Cluster Properties
  26. Theoretical Studies of Structural and Electronic Properties of Clusters
  27. Modeling of Nanostructures
  28. Quantum Cluster Theory for the Polarizable Continuum Model (PCM)
  29. Spin-Orbit Coupling in Enzymatic Reactions and the Role of Spin in Biochemistry
  30. Protein Modeling
  31. Applications of Computational Methods to Simulations of Proteins Dynamics
  32. Molecular Dynamics and Advanced Sampling Simulations of Nucleic Acids
  33. Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States
  34. Low-Energy Electron (LEE)-Induced DNA Damage: Theoretical Approaches to Modeling Experiment
  35. Computational Modeling of DNA and RNA Fragments
  36. Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach
  37. Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
  38. Quantitative Structure-Activity Relationships of Antimicrobial Compounds
  39. Ab Initio Investigation of Photochemical Reaction Mechanisms: From Isolated Molecules to Complex Environments