A DFT investigation on interactions between asymmetric derivatives of cisplatin and nucleobase guanine
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.05.028
Abstract: Abstract The interactions of hydrolysis products of cisplatin and its asymmetric derivatives cis - and trans -[PtCl 2 ( i Pram)(Mepz)] with guanine were studied using DFT methods. These interactions are dominated by electrostatic effects,… read more here.
Keywords: guanine; investigation interactions; hydrogen bond; interactions asymmetric ... See more keywords
DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides
Sign Up to like & getrecommendations! Published in 2019 at "Energy Storage Materials"
DOI: 10.1016/j.ensm.2019.06.002
Abstract: Abstract Progress in the development of rechargeable Ca-ion batteries demands the discovery of potential cathode materials. Transition metal oxides are interesting candidates due to their theoretical high energy densities, but with the drawback of a… read more here.
Keywords: mobility; marokite; investigation mobility; dft investigation ... See more keywords
DFT/TD-DFT investigation on the UV–vis absorption and phosphorescence spectra of platinum(II) and palladium(II) complexes with Schiff-base ligands
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2019.02.030
Abstract: Abstract In this work, we studied the structural and optical properties of the three complexes: 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)-amino]but-2-enedinitrile (Pd-1), 2,3-bis[(4 diethylamino-2-hydroxybenzylidene)-amino]but-2-enedinitrile (Pt-1), and 2,3-bis(3,3,9,9-tetramethyl-2-hydroxyjulolidine)but-2-enedinitrile (Pd-2) using DFT and TD-DFT methods. The electronic and geometrical structures of the… read more here.
Keywords: phosphorescence spectra; dft dft; investigation vis; phosphorescence ... See more keywords
DFT investigation on the catalytic reduction of NO by CO on char surface: The effect of iron.
Sign Up to like & getrecommendations! Published in 2020 at "Environmental science & technology"
DOI: 10.1021/acs.est.9b07081
Abstract: The catalytic reduction of NO with the presence of CO was investigated by density functional theory (DFT) calculations with consideration of the iron involved in the char (Fe-adsorbed char). The quantitative information of reaction kinetics… read more here.
Keywords: catalytic reduction; reduction; investigation catalytic; effect ... See more keywords
DFT investigation of the effect of spin-orbit coupling on the NMR shifts in paramagnetic solids
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.054412
Abstract: RP acknowledges financial support from the People Programme (Marie Curie Ac- tions) of the European Union’s Seventh Framework Pro- gramme (FP7/2007-2013) under REA grant agreement n◦ 317127. Via our membership of the U.K.’s HPC Materials… read more here.
Keywords: coupling nmr; effect spin; orbit coupling; investigation effect ... See more keywords