Results 291 to 300 of about 921,873 (354)

Computational Insights into the Antioxidant Activity of Luteolin: Density Functional Theory Analysis and Docking in Cytochrome P450 17A1. [PDF]

Pharmaceuticals (Basel)
de Aguiar ASN, de Carvalho LBR, Gomes CM, Castro MM, Martins FS, Borges LL.   +5 more
europepmc   +1 more source

Exploring Cationic Substitutions in the Solid Electrolyte NaAlCl₄ with Density Functional Theory. [PDF]

J Phys Chem C Nanomater Interfaces
Häfner M, Bianchini M.
europepmc   +1 more source

Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities. [PDF]

J Comput Chem
Khan RU, Tonner-Zech R, Tonner-Zech R.
europepmc   +1 more source

Role of Valency and Defects in the Incorporation of Uranium into the Goethite [010] Surface: An Embedded Cluster Density Functional Theory Study. [PDF]

ACS Omega
Hatton CH, Christodoulidou A, Natrajan LS, Kaltsoyannis N.   +3 more
europepmc   +1 more source

Conceptual density functional theory. [PDF]

Chemical Reviews, 2003
I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B.
P. Geerlings, F. Proft, W. Langenaeker
semanticscholar   +5 more sources

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Computational predictions of energy materials using density functional theory

Nature Reviews Materials, 2016
Anubhav Jain, Yongwoo Shin, Kristin A Persson   +2 more
exaly   +2 more sources

Density Functional Theory [PDF]

Annual Review of Physical Chemistry, 1982
Contemporary quantum chemistry presents a quandry. Solution of the Schrodinger equation proceeds to higher and higher accuracy, and molecular properties are computed ever more precisely. But the understanding of molecular properties seems thereby not enhanced. The beauty that is chemistry eludes us.
Michael Schlüter, Lu Jeu Sham
  +6 more sources

Density-functional theory vs density-functional fits.

Journal of Chemical Physics, 2022
Kohn-Sham density-functional theory (DFT), the predominant framework for electronic structure computations in chemistry today, has undergone considerable evolution in the past few decades.
A. Becke
semanticscholar   +1 more source