Keyphrases
Ab Initio Molecular Dynamics Simulation
7%
Al2O3 Surface
8%
All-electron
8%
Aluminum Oxide
9%
Born-Oppenheimer
18%
Charge Transfer
10%
Condensed Phase
13%
Constrained DFT
9%
Density Embedding
7%
Density Functional Calculations
7%
Density Functional Theory
20%
DFT Simulation
12%
Electron Density
12%
Electronic Coupling
6%
Electronic Properties
7%
Electronic Structure
12%
Electronic Structure Calculations
6%
Electronic Structure Methods
8%
Excitation Energy
8%
Excited States
21%
Explicitly Correlated Gaussian Functions
19%
Frozen-density Embedding
20%
Hole Transport
12%
Ionization Potential
7%
Isotopologues
8%
Kinetic Energy
6%
Kinetic Energy Functional
18%
Kohn-Sham
8%
Kohn-Sham Density Functional Theory
11%
Liquid Water
12%
Low-lying Excited States
7%
Many-body
7%
Non-adiabatic
10%
Nonlocal Kinetics
7%
Optical Spectra
7%
Orbital-free Density Functional Theory
19%
Orbital-free DFT
10%
Potential Energy Curves
11%
Potential Energy Surface
13%
Semilocal
14%
Solvate
6%
Subsystem Density Functional Theory
42%
Subsystem DFT
25%
Time-dependent Density Functional Theory
15%
Transfer Reactions
6%
Transition Energy
7%
Variational
9%
Variational Calculations
8%
Water Molecule
9%
Wave Function
9%
Chemistry
Atomic Collision
5%
Condensed Phase
12%
Density Functional Theory
100%
Density Matrix
5%
dimer
10%
DNA
6%
Donor
7%
Electron Density
11%
Electron-Hole Pair
7%
Electronic State
27%
electronics
15%
Energy Transfer
5%
Excited State
22%
Gaussian Distribution
28%
Ground State
20%
Hole Transport
5%
Hydrogen
7%
Intermolecular Force
5%
Ionization Potential
7%
Kinetic Energy
20%
Liquid Water
9%
Metrology
5%
Molecular Dynamics
16%
Molybdenum Disulfide
6%
Potential Energy
11%
Potential Energy Surface
16%
Spectroscopy
5%
Time-Dependent Density Functional Theory
6%
Transfer Reaction
8%
Van Der Waals Force
5%
Wave Function
10%
