Thema
Journal Article
25
Research Support, Non-U.S. Gov't
11
Halogens
5
Force Field
4
Molecular Electrostatic Potential
4
Proteins
4
Ab initio calculation
3
Born-Oppenheimer molecular dynamics
3
DFT
3
EMPIRE
3
Electrostatic potential
3
Feynman dispersion
3
Field effect
3
Halogen bonding
3
Hydrogen bond
3
MNDO-F
3
Massively parallel
3
Polarization
3
Semiempirical MO theory
3
Semiempirical MO-theory
3
Sigma-hole
3
σ-hole
3
059QF0KO0R
2
7YNJ3PO35Z
2
Atomic Charge
2
Binding Characteristic
2
Classical Molecular Dynamic
2
Density Matrix
2
Drug Design
2
Electrostatic Interaction
2
Electrostatic Potential
2
Hydrogen
2
Informative Approach
2
Initial Guess
2
LMO-SCF
2
Linear scaling
2
Molecular Property
2
NDDO
2
Parallel Efficiency
2
Periodic Calculation
2
Point Charge
2
Rubrene
2
Self-consistent field
2
Solvation Energy
2
Standard Empire
2
Water
2
9035-51-2
1
Aminophenols
1
Buffers
1
Characterization and Evaluation of Materials
1
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