Results 31 to 40 of about 49,207 (274)
Computational study of some potential inhibitors of COVID‐19: A DFT analysis
Quantitative Biology, 2022 Background There is an urgent demand of drug or therapy to control the COVID‐19. Until July 22, 2021 the worldwide total number of cases reported is more than 192 million and the total number of deaths reported is more than 4.12 million.
Prabhat Ranjan +2 more
doaj +1 more source
Ab initio calculations of structural and electronic properties of CdTe clusters
, 2006 We present results of a study of small stoichiometric $Cd_{n}Te_{n}$ ($1{\leq}n{\leq}6$) clusters and few medium sized non-stoichiometric $Cd_{m}Te_{n}$ [($m,n= 13, 16, 19$); ($m{\neq}n$)] clusters using the Density Functional formalism and projector ...
Anjali Kshirsagar +11 more
core +1 more source
Identifying (BN)2-pyrene as a new class of singlet fission chromophores: significance of azaborine substitution [PDF]
, 2018 Singlet fission converts one photoexcited singlet state to two triplet excited states and raises photoelectric conversion efficiency in photovoltaic devices.
Mellerup, Soren +5 more
core +1 more source
Single-Molecule Junction Conductance through Diaminoacenes
, 2007 The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron transport ...
Breslow, Ronald +4 more
core +1 more source
eXPRESS Polymer Letters, 2009 The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
doaj +1 more source
Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands
Bulletin of the Chemical Society of Ethiopia, 2014 In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations.
I. Sheikhshoaie, V. Saheb, P. Iranmanesh
doaj +1 more source
A new type of charged defect in amorphous chalcogenides
, 2004 We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--[S3]+
A. Feltz +8 more
core +1 more source
Applied Sciences, 2023 Predicting the dielectric strengths of organic compounds is critical for identifying potential insulating gases. However, experimental evaluation techniques are time-consuming, and current computational protocols are limited in scope.
Min Kyu Choi, Ki Chul Kim
doaj +1 more source
Electronic and Structural Properties of C$_{36}$ Molecule
, 1999 The extended SSH model and Bogoliubov-de Gennes(BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C$_{36}$. We focus the problem on the molecule's unusual $D_{6h}$ symmetry.
Su, Zhao-Bin +3 more
core +1 more source
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes [PDF]
, 2009 When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the free molecule
Rubio, Angel, Thygesen, Kristian S.
core +2 more sources