Results 31 to 40 of about 753,984 (343)
International Journal of Molecular Sciences, 2020 The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease Mpro, because of its essential role in processing the polyproteins that ...
M. Hagar +3 more
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
A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators [PDF]
, 2015 We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT).
Erhart, Paul +2 more
core +2 more sources
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
core +2 more sources
Spectroscopic properties of Vitamin C: A theoretical work
Cumhuriyet Science Journal, 2020 Vitamin C is an important human micronutrient. It has many vital biological functions in human health. In this research paper, the molecule of vitamin C was optimized and energy band gaps were determined using DFT and HF methods. In computational quantum
Lana Ahmed, Rebaz Omer
doaj +1 more source
Oxovanadium(IV) complexes of the pyridoxal Schiff bases: Synthesis, experimental and theoretical characterizations, QTAIM analysis and antioxidant activity [PDF]
Journal of the Serbian Chemical Society, 2020 Two vanadyl complexes of the pyridoxal Schiff bases have been newly synthesized and characterized by several experimental methods, where the 4,4′-[1,4-butanediylbis-[(E)-nitrilomethylidyne])bis[5-hydroxy-6-methyl- -3-pyridinemethanol] and trans-4,4′-[1,2-
Ghorbani Parisa +3 more
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The Algebroid Structure of Double Field Theory [PDF]
, 2019 By doubling the target space of a canonical Courant algebroid and subsequently projecting down to a specific subbundle, we identify the data of double field theory (DFT) and hence define its algebroid structure.
Chatzistavrakidis, Athanasios +3 more
core +2 more sources
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
Alchemy, 2022 Energi celah pita dan density of state (DOS) dari NaY(1-x)LaxTiO4 (x = 0; 0,25; 0,50 dan 0,75) dapat diprediksi secara teoritis menggunakan pendekatan density functional theory (DFT).
Wisanggeni Bayu Aji, Hari Sutrisno
doaj +1 more source