Chemical Compounds
Potential Energy Surface
100%
Transition State Theory
91%
Tunneling
78%
Energy
74%
Electronic State
51%
Error
47%
Wave Function
46%
Rate Constant
44%
Solvation
43%
Density Functional Theory
42%
Perturbation Theory
38%
Transition State
37%
Kinetic Isotope Effect
36%
Reaction Path
34%
Gibbs Free Energy
32%
Collision
32%
Molecule
28%
Electron Scattering
27%
Potential Energy
27%
Ground State
23%
Orbital
22%
Angular Momentum
22%
Hydrogen
21%
Partition Function
21%
Simulation
20%
Electron Correlation Energy
19%
Bond Energy
19%
Molecular Cluster
19%
Elastic Scattering
19%
Surface
19%
Polarization
18%
Quantum Number
18%
Vibrational Excitation
18%
Excited State
18%
Enthalpy of Atomization
17%
Rotational Excitation
16%
Application
15%
Dissociation
15%
Reactive Scattering
15%
Metal Organic Framework
15%
Ab Initio Calculation
15%
Valence
15%
Path Integral
14%
Resonance
14%
Transition Element
14%
CCSD
14%
Thermochemistry
13%
Molecular Mechanic
13%
Hamiltonian
13%
Solute
13%
Physics & Astronomy
potential energy
84%
functionals
57%
density functional theory
51%
energy
48%
molecules
37%
approximation
36%
trajectories
35%
solvation
34%
excitation
32%
free energy
27%
electronic structure
26%
chemical reactions
26%
isotope effect
25%
dissociation
25%
reaction kinetics
24%
kinetics
24%
hydrogen
22%
scattering
21%
electron scattering
21%
atoms
21%
electronics
21%
collisions
20%
geometry
20%
cross sections
19%
wave functions
19%
self consistent fields
19%
perturbation theory
18%
interactions
16%
gradients
16%
ground state
15%
coefficients
15%
transition metals
14%
molecular orbitals
14%
orbitals
14%
electrons
14%
partitions
14%
polarization
14%
thermochemistry
13%
chemistry
13%
energy transfer
13%
curvature
12%
saddle points
12%
valence
12%
intersections
12%
vapor phases
11%
performance
11%
water
11%
elastic scattering
11%
matrices
11%
configuration interaction
10%
Engineering & Materials Science
Density functional theory
76%
Solvation
44%
Potential energy surfaces
43%
Atoms
38%
Rate constants
37%
Molecules
34%
Electronic structure
32%
Free energy
29%
Metal-Organic Frameworks
23%
Wave functions
23%
Isotopes
23%
Transition metals
20%
Hydrogen
17%
Molecular orbitals
15%
Reaction rates
15%
Excitation energy
15%
Chemical reactions
15%
Excited states
14%
Ground state
12%
Electrons
11%
Ions
11%
Potential energy
11%
Binding energy
10%
Metals
10%
Thermochemistry
10%
Water
10%
Molecular mechanics
10%
Catalysis
10%
Electronic states
9%
Gases
9%
Potential energy functions
9%
Geometry
9%
Electrostatics
9%
Temperature
9%
Charge transfer
8%
Set theory
8%
Ligands
8%
Molecular dynamics
8%
Ionization potential
7%
Hydrides
7%
Polarization
7%
Nanoparticles
7%
Dimers
7%
Catalysts
7%
Hydrogen bonds
7%
Trajectories
7%
Deuterium
7%
Vibrational spectra
6%
Protons
6%
Metalorganic frameworks
6%