Results 71 to 80 of about 655,640 (396)
How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?
Journal of Computational Chemistry, 2020 In this work, we take a different angle to the benchmarking of time‐dependent density functional theory (TD‐DFT) for the calculation of excited‐state geometries by extensively assessing how accurate such geometries are compared to ground‐state geometries
Jun Wang, B. Durbeej
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Gauged Double Field Theory [PDF]
JHEP04(2012)020, 2012 We find necessary and sufficient conditions for gauge invariance of the action of Double Field Theory (DFT) as well as closure of the algebra of gauge symmetries. The so-called weak and strong constraints are sufficient to satisfy them, but not necessary.
arxiv +1 more source
, 2012 Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
openaire +3 more sources
Partition-DFT on the water dimer [PDF]
The Journal of Chemical Physics, 2017 As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique ...
Albeiro Restrepo +3 more
openaire +3 more sources
Journal of Chemical Information and Modeling, 2020 Accurate prediction of NMR chemical shifts at affordable computational cost is very important for different types of structural assignments in experimental studies.
Peng Gao +4 more
semanticscholar +1 more source
Type II DFT solutions from Poisson–Lie $T$-duality/plurality [PDF]
Progress of Theoretical and Experimental Physics, 2019 String theory has $T$-duality symmetry when the target space has Abelian isometries. A generalization of $T$-duality, where the isometry group is non-Abelian, is known as non-Abelian $T$-duality, which works well as a solution-generating technique in ...
Y. Sakatani
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Quantum chemical study of NO reduction mechanism on Ag /Al2O3 catalysts
Журнал Белорусского государственного университета: Химия, 2021 It was shown that N2O content among NO reduction products increases with an increase of the silver concentration in the catalyst because the nature of the catalytic centers changes and leads to a subsequent change in the mechanism of the reaction.
Ekaterina G. Ragoyja +2 more
doaj +1 more source
A New View on Density Corrected DFT: Can One Get a Better Answer for a Good Reason? [PDF]
arXiv, 2023 Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential solution to systems where SIE causes traditional DFT to fail.
arxiv
Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]
, 2010 A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo +49 more
core +3 more sources
Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
Pharmaceutics, 2020 In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs ...
A. Mazurek +2 more
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