Category:Theoretical chemistry

C

• Computational chemistry‎ (8 C, 152 P)

H

• Hypothetical chemical compounds‎ (90 P)

M

• Mathematical chemistry‎ (35 P)
• Molecular modelling‎ (1 C, 54 P)

Q

• Quantum chemistry‎ (7 C, 156 P)

T

• Theoretical chemists‎ (2 C, 130 P)

Σ

• Theoretical chemistry stubs‎ (2 C, 48 P)

• Theoretical chemistry

A

• Ab initio multiple spawning
• Ab initio quantum chemistry methods
• Abegg's rule
• Alternant hydrocarbon
• Americium hexafluoride

B

• Basis set (chemistry)
• Brillouin's theorem
• Buckingham potential

C

• Cage effect
• Car–Parrinello molecular dynamics
• Centre for Theoretical and Computational Chemistry
• CHELPG
• Chemical computer
• Chemical graph theory
• Combining rules
• Computational chemical methods in solid-state physics
• Computational chemistry
• Coulomb operator
• Coulson–Fischer theory
• Crystal structure prediction
• Cubane

D

• Dewar reactivity number
• DFTB
• Distributed multipole analysis
• Double group

E

• Electron configuration
• Energy level
• Ewald summation

F

• Finite subgroups of SU(2)
• Full configuration interaction

G

• Gold hexafluoride
• Graphical unitary group approach

H

• Hamiltonian (quantum mechanics)
• Hartree equation
• Hartree–Fock method
• Hypercubane
• Hypothetical chemical compound

I

• Intracule
• Intruder state
• Irreducible representation
• Isoelectronicity
• Isostere

J

• Journal of Chemical Theory and Computation

K

• Koopmans' theorem

L

• Lennard-Jones potential
• Ira N. Levine
• List of character tables for chemically important 3D point groups
• Local elevation

M

• Madelung constant
• Mathematical chemistry
• Metadynamics
• Molecular graph
• Molecular orbital
• Molecular symmetry
• Møller–Plesset perturbation theory
• Monte Carlo method in statistical mechanics
• Monte Carlo molecular modeling
• Morse/Long-range potential
• MPMC
• Multipole density formalism

N

• Nuclear ensemble approach

O

• Octafluorocubane
• Open shell
• Osmium octafluoride

P

• Pair potential
• Palladium hexafluoride
• Physical and Theoretical Chemistry Laboratory (Oxford)
• Pople diagram

R

• Radon hexafluoride
• Reaction coordinate
• Rule of mutual exclusion

S

• Semiclassical physics
• Slater determinant
• Solvent model
• Stockmayer potential
• Symmetry of diatomic molecules

T

• Term symbol
• Time-dependent density functional theory
• Topological index
• Transition path sampling
• Trihydrogen oxide

U

• Umbrella sampling

V

• Valency interaction formula
• Variational method (quantum mechanics)