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Anisotropic displacement parameters for molecular crystals from periodic Hartree-Fock and density functional theory calculations
Anders Østergaard Madsen
, Bartolomeo Civalleri, Matteo Ferrabone, Fabien Pascale, Alessandro Erba
Department of Chemistry
44
Citations (Scopus)
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Engineering & Materials Science
Molecular crystals
100%
Density functional theory
73%
Neutron diffraction
70%
Hamiltonians
58%
Potential energy surfaces
41%
Set theory
31%
Urea
30%
Benzene
29%
Crystalline materials
25%
Temperature
19%
Experiments
17%
Medicine & Life Sciences
Neutron Diffraction
95%
Density Functional Theory
86%
Temperature
35%
Benzene
30%
Vibration
27%
Benchmarking
26%
Alanine
25%
Urea
23%
Chemical Compounds
Molecular Crystal
60%
Displacement
40%
Density Functional Theory
30%
Hamiltonian
18%
Neutron Diffraction
17%
Potential Energy Surface
7%
Urea
6%
Benzene
5%
Physics & Astronomy
density functional theory
38%
crystals
23%
neutron diffraction
13%
low frequencies
9%
alanine
8%
ureas
8%
benzene
6%
potential energy
5%
vibration
4%
estimates
4%
temperature
2%