Results 261 to 270 of about 10,862,879 (307)

Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps. [PDF]

J Chem Theory Comput
Mohn CE, Fjellvåg H, Vajeeston P, Valldor M, Bergum K.   +4 more
europepmc   +1 more source

A Single Ribonucleotide and the Various Possibilities for Charge Transfer Modulation Through ds-DNA: A Density Functional Theory Study. [PDF]

Cells
Karwowski BT.
europepmc   +1 more source

Density functional theory insights into the most reactive sugar and amino acid pair for Amadori rearrangement in the Maillard reaction. [PDF]

Curr Res Food Sci
Li R, Fu M, Yang L, Feng X, Wang Y, Dong L.   +5 more
europepmc   +1 more source

Advancing the Frontiers: Contemporary Achievements and Future Directions in Density Functional Theory Calculations. [PDF]

Molecules
Kazachenko AS, Issaoui N.
europepmc   +1 more source

Density Functional Theory Calculations of Spin Polarization for Diradicals in Single-Molecule Junctions. [PDF]

ACS Omega
Nguyen KA, Pachter R.
europepmc   +1 more source

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Density functional theory for superconductors

International Journal of Quantum Chemistry, 1988
A density-functional theory for superconductors at arbitrary temperature is described. It leads to equations of the Kohn-Sham type, which incorporate exchange and correlation effects into the Bogoliubov-de Gennes equations for an inhomogeneous superconductor.
, Oliveira, , Gross, , Kohn
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Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul, De Proft, Frank, Langenaeker, Wilfried   +2 more
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Dispersionless Density Functional Theory

Physical Review Letters, 2009
A new density functional (DF) method is proposed for calculations of intermolecular interaction energies. The exchange-correlation functional was optimized in such a way that the method recovers the interaction energies with the dispersion (including exchange-dispersion) component subtracted and therefore our approach is named the dispersionless DF ...
Katarzyna, Pernal, Rafał, Podeszwa, Konrad, Patkowski, Krzysztof, Szalewicz   +3 more
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Density functional theory

2001
Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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