Results 41 to 50 of about 305,413 (295)

Theory of melting at high pressures: Amending Density Functional Theory with Quantum Monte Carlo

, 2013
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system.
Desjarlais, M. P., Mattsson, T. R., Shulenburger, Luke   +2 more
core   +1 more source

π-Extended Boron Difluoride [NՈNBF₂] Complex, Crystal Structure, Liquid NMR, Spectral, XRD/HSA Interactions: A DFT and TD-DFT Study

Crystals, 2021
The novel tetrahedral 10-(4-carboxyphenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinin-4-ium-5-uide [NՈNBF2] BODIPY complex was prepared in a very good yield and via one-pot synthesis. The desired [NՈNBF2]
Abdulrahman A. Alsimaree, Nawaf. I. Alsenani, Omar Mutlaq Alatawi, Abeer A. AlObaid, Julian Gary Knight, Mouslim Messali, Abdelkader Zarrouk, Ismail Warad   +7 more
doaj   +1 more source

Subsystem density functional theory with meta generalized gradient approximation exchange-correlation functionals

, 2015
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems.
Constantin, L. A., Della Sala, F., Fabiano, E., Laricchia, S., Śmiga, S.   +4 more
core   +1 more source

5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations

Acta Crystallographica Section E: Crystallographic Communications, 2019
The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away
Tanwawan Duangthongyou, Ramida Rattanakam, Kittipong Chainok, Songwut Suramitr, Thawatchai Tuntulani, Boontana Wannalerse   +5 more
doaj   +1 more source

Many-electron calculations of the phase stability of ZrO_{2} polymorphs

Physical Review Research, 2020
Zirconia (ZrO_{2}) has been well studied experimentally for decades, but still poses a severe challenge for computational approaches. We present thorough many-electron benchmark calculations within the random-phase approximation framework of the phase ...
Wernfried Mayr-Schmölzer, Jakub Planer, Josef Redinger, Andreas Grüneis, Florian Mittendorfer   +4 more
doaj   +1 more source

Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system

Data in Brief, 2020
First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated ...
M.S. Hooshmand, W. Zhong, J.C. Zhao, W. Windl, M. Ghazisaeidi   +4 more
doaj   +1 more source

Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT

Physical Review Research
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+U, which corresponds to a static treatment of the local interaction, and ...
Alberto Carta, Iurii Timrov, Peter Mlkvik, Alexander Hampel, Claude Ederer   +4 more
doaj   +1 more source

Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

Фізика і хімія твердого тіла, 2016
Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters.
D. M. Freik, B. P. Volochanska, T. O. Parashchuk   +2 more
doaj   +1 more source

Highly Fluorescent Dyes Containing Conformationally Restrained Pyrazolylpyrene (Pyrazoolympicene) Chromophore

Molecules, 2022
The triflic-acid-promoted cyclization of 1-phenyl-3-(pyren-1-yl)-1H-pyrazole-4-carbaldehyde afforded a mixture of 9-phenyl-7,9-dihydropyreno (10,1-fg)indazole and 9-phenylpyreno(10,1-fg)indazole-7(9H)-one, readily separable by column chromatography. Both
Anna Wrona-Piotrowicz, Anna Makal, Janusz Zakrzewski   +2 more
doaj   +1 more source

The behavior of f-levels in HCP and BCC rare-earth elements in the ground state and in XPS and BIS spectroscopy from density-functional theory

, 2014
The electronic structures of rare-earth elements in the HCP structure, and Europium in the BCC structure, are calculated by use of density-functional theory, DFT.
Jarlborg, T.
core   +2 more sources