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A hybrid density functional theory/molecular mechanics approach for linear response properties in heterogeneous environments
Zilvinas Rinkevicius, Xin Li, Jaime A.R. Sandberg,
Kurt Valentin Mikkelsen
, Hans Agren
Department of Chemistry
30
Citations (Scopus)
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Dive into the research topics of 'A hybrid density functional theory/molecular mechanics approach for linear response properties in heterogeneous environments'. Together they form a unique fingerprint.
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Engineering & Materials Science
Molecular mechanics
100%
Density functional theory
93%
Light absorption
47%
Absorption spectra
45%
Gold
33%
Nanoparticles
30%
Molecules
15%
Embedded systems
14%
Polarization
14%
Capacitance
13%
Metals
10%
Physics & Astronomy
density functional theory
48%
field theory (physics)
47%
optical spectrum
28%
optical absorption
26%
gold
24%
thymidine
23%
absorption spectra
23%
nanoparticles
21%
embedding
16%
metal surfaces
15%
capacitance
12%
polarization
8%
molecules
8%
performance
6%
Chemical Compounds
Molecular Mechanic
61%
Density Functional Theory
38%
Environment
35%
Force
31%
Absorptivity
30%
Absorption Spectrum
22%
Surface
19%
Thymidine
17%
Nanoparticle
15%
Molecular Cluster
10%
Solvent
7%
Metal
7%
Molecule
5%