Results 31 to 40 of about 764,877 (372)
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
Perspective: How good is DFT for water? [PDF]
Journal of Chemical Physics, 2016 Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences.
M. Gillan, D. Alfé, A. Michaelides
semanticscholar +1 more source
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
Anales (Asociación Física Argentina), 2021 In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT).
S. N. Hernández Guiance +2 more
doaj +1 more source
From DFT to machine learning: recent approaches to materials science–a review
Journal of Physics: Materials, 2019 Recent advances in experimental and computational methods are increasing the quantity and complexity of generated data. This massive amount of raw data needs to be stored and interpreted in order to advance the materials science field.
G. R. Schleder +4 more
semanticscholar +1 more source
Stochastic embedding DFT: Theory and application to p-nitroaniline in water. [PDF]
, 2019 Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham density functional theory (DFT) method, the density is an average over multiple stochastic ...
Baer, Roi +4 more
core +4 more sources
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
doaj
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
doaj +1 more source
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