Results 51 to 60 of about 10,862,879 (307)
Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination
, 2023 Density functional theory (DFT) is usually used self-consistently to predict chemical properties, but the use of the Hartree–Fock (HF) density improves energetics in certain, well-characterized cases. Density-corrected (DC) DFT provides the theory behind
Hayoung Yu (6415469) +4 more
core +3 more sources
Investigation of structure and vibrational properties of cyclobutane pirimidine dimer [PDF]
Hemijska Industrija, 2013 We performed a theoretical analysis of the structure and vibrational properties of cyclobutane pyrimidine dimer, which is the main product in a photochemical reaction involving two molecules of 1-methylthymine.
Petković Milena M. +2 more
doaj +1 more source
Molecular Density Functional Theory of Water [PDF]
The Journal of Physical Chemistry Letters, 2013 Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical) molecular density functional theory (MDFT) of water that is derived from first principles and is based on two classical
Jeanmairet, Guillaume +3 more
openaire +5 more sources
Density Functional Theory and the Kohn–Sham Equation
, 2010 The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT.
Mebarek Alouani +11 more
core +1 more source
Density Functional Theory of Water with the Machine-Learned DM21 Functional [PDF]
, 2022 The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years.
Eleftherios, Lambros +3 more
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A checkup on density functional theory [PDF]
Science, 2017 Theoretical Chemistry Density functional theory has extended the reach of computational chemistry to a large range of compounds that were previously intractable to simulation. However, a recent study on a test set of neutral and charged atoms suggested that new functionals have lately been targeting more accurate energy calculations at the expense of ...
openaire +2 more sources
Nuclear fission in covariant density functional theory
EPJ Web of Conferences, 2013 The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
doaj +1 more source
Developments of nuclear orbital-free density functional theory [PDF]
EPJ Web of ConferencesRecent advances of nuclear orbital-free density functional theory (DFT) are reviewed herein. The failure of numerous attempts to develop nuclear orbital-free DFT to capture nuclear quantum shell effects since 1970s has fostered a common misconception ...
Wu Xin-Hui
doaj +1 more source
GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Química Nova, 2022 Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery.
Nosrat Madadi Mahani +2 more
doaj +1 more source
Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP [PDF]
, 2023 The great success of hybrid density functional approximations, e.g.~B3LYP and PBE0, is demonstrated by their substantial improvements over their parent methods, i.e.~the Hartree-Fock approximation and the generalized gradient approximation.
Rulin, Feng +5 more
core +2 more sources