Chemistry
Free Energy
68%
Density Functional Theory
58%
Aqueous Solution
44%
Kinetic Isotope Effect
38%
Proton Transfer
38%
Wave Function
37%
electronics
37%
Molecular Orbital
35%
Potential Energy Surface
33%
Transfer Reaction
33%
Transition State
32%
Molecular dynamics simulation
32%
Solution
30%
Excited State
29%
Electronic State
26%
Solvation
25%
Solvent Effect
25%
Electrostatic Force
24%
Hydrogen
24%
Monte Carlo Method
22%
Path Integral
21%
Ground State
20%
Molecular Mechanic
19%
Dipole Moment
19%
Enzymatic Reaction
18%
Hybrid Orbital
17%
Ab Initio Calculation
16%
Energetics
16%
k·p perturbation theory
15%
Perturbation Theory
15%
formation
15%
Intermolecular Force
15%
Molecular Dynamics
15%
Chemistry
14%
Condensed Phase
14%
acidity
13%
Hydrogen Bonding
13%
Electron Transport
13%
Monomer
13%
Statistical Ensemble
12%
dimer
12%
Free Energy of Activation
11%
Dihydrofolates
11%
Hartree-Fock Calculation
11%
Valence Bond Methods
11%
Reaction Path
11%
Transition State Theory
10%
Hydrogen Atom
10%
Hydrogen Bond
10%
Enzyme Kinetics
10%
Keyphrases
Quantum Mechanical
100%
Aqueous Solution
49%
Molecular Dynamics Simulation
47%
QM-MM
43%
Kinetic Isotope Effect
38%
Multi-state Density Functional Theory
35%
Density Functional Theory
29%
Solvent Effect
28%
Potential Energy Surface
25%
Mechanical Simulation
24%
Transition State
23%
Active Sites
23%
Potential of Mean Force
22%
Excited States
22%
Molecular Orbital
22%
Proton Transfer Reaction
21%
Free Energy
21%
Chemical Reaction
20%
Mechanical Potential
19%
Gas Phase
19%
Monte Carlo Simulation
18%
Diabatic
18%
Hydrogen Bonds (H-bonds)
18%
Wave Function
18%
Valence Bond
18%
Polarization Effect
17%
Enzymatic Reaction
17%
Proton Transfer
17%
Solute
16%
Energy Decomposition Analysis
16%
MM Simulation
15%
Hybrid Orbitals
15%
Electrostatic Interaction
15%
Force Field
15%
Multidimensional Tunneling
15%
Molecular Dynamics
14%
Reactions in Solution
14%
Reaction Pathway
14%
Tunneling
14%
Monte Carlo
14%
Variational
13%
Protein Kinase
13%
Molecular Mechanics
13%
Diabatic States
13%
Hydrogen Bonding Interaction
13%
Hydride Transfer Reactions
13%
Path Integral
13%
Water Molecule
12%
Block-localized Wavefunction
12%
Activation Free Energy
12%