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
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Electrochemical Deposition of Copper on Epitaxial Graphene
Applied Sciences, 2020 Understanding the mechanism of metal electrodeposition on graphene as the simplest building block of all graphitic materials is important for electrocatalysis and the creation of metal contacts in electronics.
Ivan Shtepliuk +2 more
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Open Chemistry, 2022 Two new copper(ii) complexes [CuL1] (1) and [CuL2] (2) derived from azo-based ligands 2-hydroxy-5-p-tolylazo-benzaldehyde (HL1) and 1-(2-hydroxy-5-p-tolylazo-phenyl)-ethan-one (HL2) were synthesized.
Tripathi Mamta +12 more
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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
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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
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Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study
Sensors, 2020 The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference ...
Quan Zhou +6 more
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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
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The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails [PDF]
, 2018 In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods.
Ali, Zulfikhar A. +2 more
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Analytical Gradients for Projection-Based Wavefunction-in-DFT Embedding [PDF]
, 2019 Projection-based embedding provides a simple, robust, and accurate approach for describing a small part of a chemical system at the level of a correlated wavefunction method while the remainder of the system is described at the level of density ...
Ding, Feizhi +3 more
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ALKALI METAL DOPED FULLERENE AS HYDROGEN STORAGE: A DFT STUDY [PDF]
Journal of Sustainable Energy, 2021 Fossil fuels are limited and unsafe for environment due to carbon emission. To minimize the dependence on fossil fuel hydrogen has been accepted as a supreme energy carrier.
SK. DAS +4 more
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