Results 51 to 60 of about 655,640 (396)
Patching DFT, T-duality and gerbes [PDF]
Journal of High Energy Physics, 2017 We clarify the role of the dual coordinates as described from the perspectives of the Buscher T-duality rules and Double Field Theory. We show that the T-duality angular dual coordinates cannot be identified with Double Field Theory dual coordinates in any of the proposals that have been made in the literature for patching the doubled spaces.
Howe, P. S., Papadopoulos, Georgios
openaire +7 more sources
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
, 2015 The Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of
S. Kirklin +7 more
semanticscholar +1 more source
Interactions between DNA purinic bases and amodiaquine: A theoretical approach
Orbital: The Electronic Journal of Chemistry, 2010 We study theoretically the amodiaquine-adenine and amodiaquine-guanine adducts formation using Density Functional Theory (B3LYP) and the 6-31G(d) basis set for the geometry optimizations and 6-31+G(d,p) for the analysis of the global indexes ...
Valdemar Lacerda Júnior +3 more
doaj +1 more source
Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set.
Anoop Kumar Pandey +2 more
doaj +1 more source
Journal of Computational Chemistry, 2020 Previously, we introduced DFT‐D3(BJ)ωB97X‐V and ωB97M‐V functionals and assessed them for the GMTKN55 database [Najibi and Goerigk, J Chem. Theory Comput. 2018, 14, 5725].
A. Najibi, L. Goerigk
semanticscholar +1 more source
“Smart” Triiodide Compounds: Does Halogen Bonding Influence Antimicrobial Activities?
Pathogens, 2019 Antimicrobial agents containing symmetrical triiodides complexes with halogen bonding may release free iodine molecules in a controlled manner. This happens due to interactions with the plasma membrane of microorganisms which lead to changes in the ...
Zehra Edis +5 more
doaj +1 more source
Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions [PDF]
, 2010 We present a formulation of the density-functional theory + Hubbard model (DFT+U) method that is self-consistent over the choice of Hubbard projectors used to define the correlated subspaces.
Hine, Nicholas D. M. +3 more
core +2 more sources
Indonesian Journal of Chemistry, 2020 A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of series of oxazaphosphinanes derivatives 1a-1f containing potential antifungal O,N ...
Khadidja Otmane Rachedi +6 more
doaj +1 more source
DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives [PDF]
Journal of the Serbian Chemical Society, 2020 In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the ...
Miar Marzieh +4 more
doaj +1 more source
DC-DFT for Open Shells: How to Deal with Spin Contamination [PDF]
arXiv, 2023 Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the errors due to densities and Hartree-Fock DFT (HF-DFT) uses HF densities to improve energetics.
arxiv