Chemical Compounds
Simulation
100%
Polarization
52%
Gibbs Free Energy
46%
Energy
46%
Wave Function
45%
Proton Transfer
45%
Molecular Dynamics
44%
Kinetic Isotope Effect
41%
Density Functional Theory
39%
Path Integral
35%
Transfer Reaction
34%
Force
32%
Potential Energy Surface
31%
Molecular Orbital
29%
Aqueous Solution
28%
Transition State
28%
Solvent Effect
28%
Tunneling
27%
Hamiltonian
26%
Protein
23%
Excited State
23%
Monte Carlo Method
22%
Hybrid Orbital
22%
Solvation
20%
Molecular Mechanic
20%
Solvent
20%
Molecule
19%
Electronic State
18%
Ground State
18%
Hydride
17%
Perturbation Theory
17%
Dipole Moment
17%
Valence
17%
Orbital
16%
Catalysis
16%
Charge Transfer
15%
Ab Initio Calculation
15%
Free Energy of Activation
14%
Enzymatic Reaction
14%
Solute
13%
Decomposition
12%
Valence Bond Calculation
12%
Dihydrofolates
12%
Sampling
12%
Electron Transfer
12%
Enzyme Kinetics
11%
Intermolecular Potential
11%
Reaction Path
11%
Chemistry
11%
Quantum Mechanical Method
11%
Engineering & Materials Science
Free energy
48%
Density functional theory
47%
Enzymes
41%
Molecular orbitals
40%
Molecular dynamics
37%
Wave functions
33%
Isotopes
32%
Atoms
32%
Excited states
31%
Water
31%
Proteins
28%
Molecules
27%
Polarization
27%
Hydrogen bonds
26%
Proton transfer
23%
Potential energy surfaces
22%
Solvation
22%
Oxidoreductases
21%
Ions
21%
Ground state
18%
Electrons
17%
Catalysis
17%
Hamiltonians
16%
Electronic structure
15%
Computer simulation
15%
Hydrides
14%
Substrates
14%
Decarboxylation
14%
Substitution reactions
13%
Acidity
13%
Charge transfer
12%
Deprotonation
11%
Stabilization
11%
Coulomb interactions
11%
Dimethylformamide
10%
Protons
10%
Molecular mechanics
10%
Ligands
10%
Chemical reactions
10%
Electrostatics
9%
Catalytic RNA
9%
Conformations
9%
Monomers
9%
Dipole moment
9%
Biosynthesis
9%
Phosphates
8%
Acetone
8%
Liquids
8%
Carbon
8%
Physics & Astronomy
density functional theory
36%
molecular orbitals
32%
simulation
30%
polarization
28%
water
27%
aqueous solutions
25%
wave functions
23%
interactions
22%
proteins
22%
free energy
21%
protons
19%
enzymes
19%
energy
18%
molecules
18%
orbitals
18%
molecular dynamics
17%
fragments
17%
potential energy
17%
excitation
16%
valence
16%
field theory (physics)
16%
electrostatics
15%
charge transfer
15%
isotope effect
14%
electronics
14%
solvation
14%
solutes
13%
self consistent fields
12%
electron transfer
12%
decomposition
11%
ligands
11%
electronic structure
11%
atoms
11%
ions
11%
dehydrogenases
11%
dipole moments
10%
ground state
9%
perturbation
9%
kinetics
9%
catalysis
9%
optimization
9%
chemical reactions
8%
hydration
8%
vapor phases
8%
liquids
8%
chemistry
8%
monomers
8%
functionals
7%
electrons
7%
hydrogen
7%
