Results 21 to 30 of about 527,698 (329)
Approximating constant potential DFT with canonical DFT and electrostatic corrections
The Journal of Chemical Physics, 2023 The complexity of electrochemical interfaces has led to the development of several approximate density functional theory (DFT)-based schemes to study reaction thermodynamics and kinetics as a function of electrode potential. While fixed electrode potential conditions can be simulated with grand canonical ensemble DFT (GCE-DFT), various electrostatic ...
Melander +2 more
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Calculating NMR parameters in aluminophosphates : evaluation of dispersion correction schemes [PDF]
, 2014 Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate results, accurate structural models
Ashbrook, Sharon E. +3 more
core +2 more sources
Applications of DFT to the theory of twentieth-century harmony [PDF]
, 2015 Music theorists have only recently, following groundbreaking work by Quinn, recognized the potential for the DFT on pcsets, initially proposed by Lewin, to serve as the foundation of a theory of harmony for the twentieth century.
A Forte +13 more
core +1 more source
Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules
Mongolian Journal of Chemistry, 2023 Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency.
Dyari Mustafa Mamand +2 more
doaj +1 more source
THIN FILMS OF COPPER OXIDE NANOSTRUCTURED VIA RAPID THERMAL PROCESSING [PDF]
Journal of Engineering Science (Chişinău), 2022 Nanostructured copper oxide films were obtained by the method of chemical synthesis from solutions (SCS) and exposed to post-growth rapid thermal processing (RTP) in air at different temperatures to study the influence of annealing temperature on ...
LUPAN, Cristian +11 more
doaj +1 more source
Bulletin of the Karaganda University "Physics Series", 2023 The structure of stable phases is investigated using first-principle calculations based on the functionals: LDA, GGA and newly developed general-purpose heavily constrained and appropriately normalized meta GGAfunctional (SCAN). The purpose of this study is to theoretically study the atomic displacements and band gap of the cubic, tetragonal ...
T.M. Inerbaev +5 more
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Constrained DFT for Molecular Junctions
Nanomaterials, 2022 We have explored the use of constrained density functional theory (cDFT) for molecular junctions based on benzenediamine. By elongating the junction, we observe that the energy gap between the ionization potential and the electronic affinity increases with the stretching distance.
Linda Angela Zotti +3 more
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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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Acta Crystallographica Section E: Crystallographic Communications, 2020 In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan +4 more
doaj +1 more source
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
core +1 more source