Quantum Chemistry

Related Fields

Parent Topic:

Chemistry, Physics, Quantum mechanics, Computational chemistry

Child Topic:

Spin contamination, Conical intersection, Hartree–Fock method, Term symbol, Non-bonding orbital, CNDO/2, INDO, Adiabatic theorem, Slater-type orbital, Fock matrix, Coupled cluster, Core charge, Born–Oppenheimer approximation, Basis set superposition error, Complete active space, Localized molecular orbitals, Møller–Plesset perturbation theory, Mulliken population analysis, Hybrid functional, Hooke's atom, Extended Hückel method, Jellium, Electronic density, Diffusion Monte Carlo, Basis set, Multiplicity, Fragment molecular orbital, Exchange operator, Principal quantum number, Hydrogen-like atom, Molecular orbital diagram, Relativistic quantum chemistry, Modern valence bond theory, Full configuration interaction, Electronic structure, Diabatic, Gaussian, RRKM theory, Slater determinant, Zero differential overlap, Diradical, Slater's rules, Size consistency and size extensivity, Berry connection and curvature, Walsh diagram, Quantum chemistry composite methods, Dihydrogen cation, Formal charge, Thomas–Fermi model, Open shell, Molecular Hamiltonian, Molecular orbital, Ab initio quantum chemistry methods, Azimuthal quantum number, Local-density approximation, Avoided crossing, Linear combination of atomic orbitals, Intracule, Valence bond theory, Hartree product, Generalized valence bond, Antisymmetrizer, Geometric phase, CP2K, Vibronic coupling, Hückel method, Electron localization function, Holstein–Herring method, Distributed multipole analysis, Car–Parrinello molecular dynamics, Multireference configuration interaction, Koopmans' theorem, Dynamical mean field theory, Hellmann–Feynman theorem, Time-dependent density functional theory, Quantum Monte Carlo, Pseudopotential, Anharmonicity, Orbital overlap, Electron configuration, Kohn–Sham equations, Minnesota Functionals, Density functional theory, Electronic correlation, Variational method, Slater integrals

Top Authors

Paper Recommendation
1985 Natural Population Analysis

2005 Two-dimensional Gas of Massless Dirac Fermions in Graphene

1988 Correlation Energy of An inhomogeneous Electron Gas: A Coordinate‐space Model

1967 Stability Conditions For The Solutions of The Hartree—Fock Equations For atomic and Molecular Systems. Application To The Pi‐Electron Model of Cyclic Polyenes

1987 Quantum Theory of Angular Momentum

1982 Modern Quantum Chemistry : introduction To Advanced Electronic Structure Theory

1980 Evaluated Kinetic and Photochemical Data For atmospheric Chemistry

1988 A Multicenter Numerical integration Scheme For Polyatomic Molecules

1992 Electron Affinities of The First‐row atoms Revisited. Systematic Basis Sets and Wave Functions

1986 Methylene: A Paradigm For Computational Quantum Chemistry

1991 Superconductivity in The Fullerenes

1993 Quantum Yields For The Photosensitized Formation of The Lowest Electronically Excited Singlet State of Molecular Oxygen in Solution

1967 Corresponding Orbitals and The Nonorthogonality Problem in Molecular Quantum Mechanics

1985 Structure and Bonding in Small Silicon Clusters.

2001 Review: Crystal Engineering of Hydrogen-Bonded Assemblies - A Progress Report

1976 Quantum Chemistry By Random Walk. H 2P, H+3D3h1A′1, H23Σ+u, H41Σ+g, Be 1S

1988 Numerical Solution of Poisson’s Equation in Polyatomic Molecules

1993 ASYM20: A Program For Force Constant and Normal Coordinate Calculations, With A Critical Review of The Theory involved

1999 Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model

1981 Second Quantization-based Methods in Quantum Chemistry