Keyphrases
Activation Free Energy
12%
Active Sites
24%
Aqueous Solution
48%
Block-localized Wavefunction
12%
Chemical Reaction
19%
Density Functional Theory
28%
Diabatic
18%
Diabatic States
13%
Electrostatic Interaction
15%
Energy Decomposition Analysis
16%
Enzymatic Reaction
17%
Excited States
21%
Force Field
15%
Free Energy
20%
Gas Phase
19%
Hybrid Orbitals
17%
Hydride Transfer Reactions
12%
Hydrogen Bonding Interaction
15%
Hydrogen Bonds (H-bonds)
20%
Kinetic Isotope Effect
37%
Mechanical Potential
19%
Mechanical Simulation
23%
MM Simulation
15%
Molecular Dynamics
14%
Molecular Dynamics Simulation
46%
Molecular Mechanics
13%
Molecular Orbital
21%
Monte Carlo
13%
Monte Carlo Simulation
18%
Multi-state Density Functional Theory
34%
Multidimensional Tunneling
14%
Path Integral
12%
Polarization Effect
17%
Potential Energy Surface
25%
Potential of Mean Force
21%
Protein Kinase
13%
Proton Transfer
16%
Proton Transfer Reaction
20%
QM-MM
42%
Quantum Mechanical
100%
Reaction Pathway
13%
Reactions in Solution
13%
Solute
16%
Solvent Effect
27%
Transition State
23%
Tunneling
13%
Valence Bond
17%
Variational
13%
Water Molecule
12%
Wave Function
18%
Chemistry
Ab Initio Calculation
15%
acidity
9%
Alanine
9%
Aqueous Solution
45%
Binding Energy
8%
Carboxamide
10%
Chemistry
14%
Condensed Phase
13%
Density Functional Theory
57%
Dihydrofolates
11%
dimer
11%
Dipole Moment
19%
Electron Transport
13%
Electronic State
26%
electronics
36%
Energetics
14%
Enzymatic Reaction
17%
Enzyme Kinetics
10%
Excited State
28%
formation
14%
Free Energy
67%
Free Energy of Activation
11%
Ground State
20%
Hartree-Fock Calculation
11%
Hybrid Orbital
17%
Hydrogen Atom
10%
Hydrogen Bonding
36%
Intermolecular Force
14%
Kinetic Isotope Effect
37%
k·p perturbation theory
15%
Molecular Dynamics
41%
Molecular Mechanic
18%
Molecular Orbital
34%
Monomer
12%
Monte Carlo Method
20%
Path Integral
21%
Perturbation Theory
15%
Potential Energy Surface
33%
Proton Transfer
38%
Reaction Path
10%
Solvation
24%
Solvent Effect
25%
Statistical Ensemble
12%
Transfer Reaction
32%
Transition State
32%
Transition State Theory
10%
Valence Bond Calculation
9%
Valence Bond Methods
10%
Vibrational Frequency
9%
Wave Function
37%
