Results 221 to 230 of about 241,907 (265)

N‑Heterocyclic Carbene-Ag(I)-Phosphine Complexes: Comprehensive Synthesis, Characterization, and Bonding Analysis via Density Functional Theory. [PDF]

ACS Omega
Neshat A, Yousefshahi MR, Cheraghi M, Eigner V, Dusek M.   +4 more
europepmc   +1 more source

Tools for Understanding Molecular Orbital Interactions of Molecules on SurfacesDensity Functional Theory Calculations of H₂ Adsorbed on Cu(111) and Pd/Cu(111). [PDF]

Ind Eng Chem Res
Simpson SM, Mulvey DM.
europepmc   +1 more source

A density functional theory study of tyrosine-proton mediated transport in Ag-filamentary nanodevices. [PDF]

Smart Mol
Berco D.
europepmc   +1 more source

Metal Decorated B₄N₄ Nanocages Quantum Dots for Hydrogen Storage: A Comprehensive Density Functional Theory Approach. [PDF]

Nanomaterials (Basel)
Rahali S, Belhocine Y, Ben Said R, Abdullah YZ, Hussein TI, Mustafa B.   +5 more
europepmc   +1 more source

Investigating the molecular mechanisms of the "Tianma-Gouteng" herb pair in treating Parkinson's disease: a bioinformatics approach and density functional theory with molecular dynamics simulations validation. [PDF]

Front Bioinform
Zhou L, Fei C, Liu Q.
europepmc   +1 more source

A Density Functional Theory-Based Investigation of a pH- and Redox-Driven Tristable [2]Rotaxane in CH₂Cl₂ Dilute Solution. [PDF]

ChemistryOpen
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
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
openaire   +2 more sources

Density Cumulant Functional Theory

The Journal of Chemical Physics, 2006
Starting point is the energy expectation value as a functional of the one-particle density matrix γ and the two-particle density cumulant λ2. We decompose γ into a best idempotent approximation κ and a correction τ, that is entirely expressible in terms of λ2.
openaire   +2 more sources

Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul, De Proft, Frank, Langenaeker, Wilfried   +2 more
openaire   +3 more sources

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
openaire   +2 more sources