Results 41 to 50 of about 515,767 (328)
Macedonian Journal of Chemistry and Chemical Engineering, 2020 In this paper, 4TZDA-DMSO/water complexes formed by hydrogen bonding interactions were investigated by a combined experimental and computational approach. Two conformations of 4TZDA molecule were considered. Seven hydrogen-bonded 4TZDA-DMSO/H2O complexes
Mustafa Tuğfan Bilkan
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Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory. [PDF]
, 2015 A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield ...
Egger, David A +3 more
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About the Mulliken electronegativity in DFT [PDF]
Theoretical Chemistry Accounts, 2005 20 pages, 1 figure, 1 ...
PUTZ M. V, RUSSO, Nino, SICILIA, Emilia
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Orbital: The Electronic Journal of Chemistry, 2020 In this work, ten new small molecules based on Thienylenevinylene as a donor and heterocyclic group A as acceptor of electrons with the donor-acceptor-donor D-A-D structure were studied by density functional theory (DFT) and time-dependent DFT (TDDFT ...
El Alamy Aziz +4 more
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, 2015 In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling representability questions ...
Casida, Mark E., Huix-Rotllant, Miquel
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Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes [PDF]
, 2012 Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure.
Frederick R. Manby +4 more
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DFTS on Irregular Grids: The Anterpolated DFT [PDF]
, 1992 Abstract : In many instances the discrete Fourier transform (DFT) is desired for a data set that occurs on an irregular grid. Commonly the data are interpolated to a regular grid, and a fast Fourier transform (FFT) is then applied. A drawback to this approach is that typically the data have unknown smoothness properties, so that the error in the ...
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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
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Solvent effects on the properties of hyperbranched polythiophenes [PDF]
, 2016 The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i ...
Alemán Llansó, Carlos +3 more
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, 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 ...
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