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