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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
Benzene
29%
Crystalline materials
25%
Density functional theory
73%
Experiments
17%
Hamiltonians
58%
Molecular crystals
100%
Neutron diffraction
70%
Potential energy surfaces
41%
Set theory
31%
Temperature
19%
Urea
30%
Medicine & Life Sciences
Alanine
25%
Benchmarking
26%
Benzene
30%
Density Functional Theory
86%
Neutron Diffraction
95%
Temperature
35%
Urea
23%
Vibration
27%
Chemical Compounds
Benzene
5%
Density Functional Theory
30%
Displacement
40%
Hamiltonian
18%
Molecular Crystal
60%
Neutron Diffraction
17%
Potential Energy Surface
7%
Urea
6%
Physics & Astronomy
alanine
8%
benzene
6%
crystals
23%
density functional theory
38%
estimates
4%
low frequencies
9%
neutron diffraction
13%
potential energy
5%
temperature
2%
ureas
8%
vibration
4%