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Exchange-correlation functional with good accuracy for both structural and energetic properties while depending only on the density and its gradient
Roberto Peverati,
Donald G. Truhlar
Chemistry (Twin Cities)
Research output
:
Contribution to journal
›
Article
›
peer-review
259
Scopus citations
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Dive into the research topics of 'Exchange-correlation functional with good accuracy for both structural and energetic properties while depending only on the density and its gradient'. Together they form a unique fingerprint.
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Engineering & Materials Science
Lattice constants
99%
Structural properties
97%
Carrier concentration
95%
Catalysis
59%
Thermochemistry
36%
Bond length
33%
Electronic structure
33%
Biopolymers
31%
Electron energy levels
26%
Atomization
25%
Molecules
21%
Liquids
14%
Chemical Compounds
Lattice Constant
100%
Electron Density
81%
Enthalpy of Atomization
41%
Cohesive Energy
38%
Thermochemistry
35%
Heterogeneous Catalysis
33%
Biopolymer
28%
Bond Length
25%
Flexibility
23%
Electronic State
22%
Catalysis
19%
Molecule
10%
Physics & Astronomy
gradients
58%
functionals
42%
solid state
33%
thermochemistry
32%
biopolymers
28%
catalysis
25%
atomizing
25%
flexibility
20%
liquid phases
19%
electronic structure
16%
energy
13%
predictions
12%
molecules
11%
approximation
11%
performance
9%