Category:Computational chemistry

*

• Computational chemists (2 C, 189 P)

C

• Cheminformatics (3 C, 66 P)
• Computational chemistry software (3 C, 107 P)

E

• Electronic structure methods (4 C, 37 P)

F

• Force fields (chemistry) (13 P)

M

• Molecular dynamics (2 C, 37 P)

S

• Semiempirical quantum chemistry methods (15 P)

Σ

• Computational chemistry stubs (54 P)

• Computational chemistry

A

• Ab initio quantum chemistry methods
• Accessible surface area
• Activation strain model
• Adaptive sampling

B

• Basis set (chemistry)
• Alexander Boldyrev
• Bond order potential
• Buckingham potential
• Michael Bühl

C

• CAMEO3D
• Car–Parrinello molecular dynamics
• CASP
• CCP4 (file format)
• CCPForge
• Cell lists
• Centre for Theoretical and Computational Chemistry
• CHELPG
• Chemical database
• Chemical Markup Language
• Chemical space
• Chemical table file
• Cheminformatics
• Chemogenomics
• Chemometrics
• CHIMERE chemistry-transport model
• Combining rules
• Component detection algorithm
• Computational chemical methods in solid-state physics
• Computational Chemistry List
• Computational Spectroscopy In Natural Sciences and Engineering
• Computer-assisted structure elucidation
• Constraint (computational chemistry)
• COSMO solvation model
• COSMO-RS
• Coulomb operator
• Crystal structure prediction
• CSA Trust

D

• Davidson correction
• Density matrix embedding theory
• Diffusion Monte Carlo
• DIIS
• Distributed multipole analysis
• Docking (molecular)
• Drude particle
• Dynamic Monte Carlo method

E

• Embedded atom model
• Energy level
• Energy minimization
• Energy profile (chemistry)
• Ewald summation
• EzMol

F

• Fenske–Hall method
• Fermi resonance
• Folding@home
• Fragment molecular orbital
• Free-energy perturbation
• Fukui function
• Full configuration interaction

G

• Gaussian orbital
• Gillespie algorithm
• Global distance test
• Graphical models for protein structure

H

• Hamiltonian (quantum mechanics)
• Hartree equation
• Hartree–Fock method

I

• Implicit solvation
• International Journal of Quantum Chemistry
• Intracule
• Isodesmic reaction

J

• Journal of Chemical Information and Modeling
• Journal of Chemical Theory and Computation
• Journal of Computational Chemistry

K

• Katchalski-Katzir algorithm
• Koopmans' theorem
• Bette Korber

L

• Lennard-Jones potential
• Linearized augmented-plane-wave method
• List of cheminformatics toolkits
• List of Folding@home cores
• Local elevation
• Localized molecular orbitals

M

• MBN Explorer
• Metadynamics
• Mie potential
• Mixed quantum-classical dynamics
• Modern valence bond theory
• Molecular dynamics
• Molecular mechanics
• Comparison of software for molecular mechanics modeling
• Molecular modelling
• Molecular modeling on GPUs
• Molecular orbital
• Molecule editor
• Molecule mining
• Møller–Plesset perturbation theory
• Monte Carlo method in statistical mechanics
• Morse/Long-range potential
• MRC (file format)
• Ms2 (software)

N

• N-electron valence state perturbation theory
• Natural resonance theory

O

• ONIOM
• Open shell
• OPLS
• Orbital-free density functional theory

P

• Pair potential
• Partial charge
• Perturbation theory
• Pharmacokinetics simulation
• Phi coefficient
• Polarizable continuum model
• Pople diagram
• Post–Hartree–Fock
• Projector augmented wave method
• Protein Data Bank (file format)
• Protein Local Optimization Program
• Protein–ligand docking

Q

• QM/MM
• Quantitative structure–activity relationship

R

• Reaction coordinate

S

• SAMPL Challenge
• Scigress
• Scoring functions for docking
• Self-avoiding walk
• Semiclassical physics
• Sequential structure alignment program
• Sergey Piletsky
• Shifted force method
• Slater determinant
• Slater–Condon rules
• Slater-type orbital
• Solvent model
• Spin contamination
• Stochastic process rare event sampling
• Substructure search

T

• Tau-leaping
• Template modeling score
• Tensor Contraction Engine
• TeraChem
• THEMATICS
• Thermodynamic integration
• Time-dependent density functional theory
• Transition path sampling

U

• Umbrella sampling
• The Unscrambler

V

• Variational method (quantum mechanics)
• Verlet list
• Voronoi deformation density

W

• Water model

Z

• Z-matrix (chemistry)
• Zanamivir
• Zero differential overlap