First principle study of enhanced CO adsorption on divacancy graphene-supported TM<sub>7</sub> (TM = Fe, Co, Ni, Cu, Ag, and Au) clusters

Publication date: 1 January 2024Source: Chemical Physics, Volume 576Author(s): Ruoqi Zhang, Delu Gao, Yixuan Li, Dunyou Wang Continue reading First principle study of enhanced CO adsorption on divacancy graphene-supported TM<sub>7</sub> (TM = Fe, Co, Ni, Cu, Ag, and Au) clusters

Energy relaxation pathways and their isotope effects of water bending mode in liquid phase: A nonequilibrium <em>ab initio</em> molecular dynamics simulation study

Publication date: 1 January 2024Source: Chemical Physics, Volume 576Author(s): Tatsuya Ishiyama Continue reading Energy relaxation pathways and their isotope effects of water bending mode in liquid phase: A nonequilibrium <em>ab initio</em> molecular dynamics simulation study

Electric field gradients at rubidium sites in rubidium uranyl nitrate and quadrupole moments of <sup>85</sup>Rb and <sup>87</sup>Rb

Publication date: 1 January 2024Source: Chemical Physics, Volume 576Author(s): Sejun Park, Robert G. Surbella, Sergey I. Sinkov, Adam B. Philips, Jochen Autschbach, Herman Cho Continue reading Electric field gradients at rubidium sites in rubidium uranyl nitrate and quadrupole moments of <sup>85</sup>Rb and <sup>87</sup>Rb

Elucidating state-specific dynamics of <sup>1</sup>L<sub>a</sub> and <sup>1</sup>L<sub>b</sub> in cyanoindole derivatives using UV/Vis pump IR detection

Publication date: 1 January 2024Source: Chemical Physics, Volume 576Author(s): Bingyao Wang, Zhongneng Zhou, Qin Zhang, Bo Dong, Xiu-Wen Kang, Bei Ding Continue reading Elucidating state-specific dynamics of <sup>1</sup>L<sub>a</sub> and <sup>1</sup>L<sub>b</sub> in cyanoindole derivatives using UV/Vis pump IR detection

Tunable electronic and optical properties of AlSb/InSe heterojunction and As and Te doped AlSb/InSe heterojunction based on first principles

Publication date: 1 January 2024Source: Chemical Physics, Volume 576Author(s): Yue Sun, Lijun Luan, Linshen Ye, Jiaheng Zhao, Yan Zhang, Xing Wei, Jibin Fan, Lei Ni, Chen Liu, Yun Yang, Jian Liu, Ye Tian, Li Duan Continue reading Tunable electronic and optical properties of AlSb/InSe heterojunction and As and Te doped AlSb/InSe heterojunction based on first principles

Forecasts analysis on varying-<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” display=”inline” id=”d1e403″ altimg=”si3.svg” class=”math”><mi>α</mi></math> theories from gravitational wave standard sirens

Publication date: Available online 7 October 2023Source: Astroparticle PhysicsAuthor(s): L.R. Colaço, R.F.L. Holanda, Rafael C. Nunes, J.E. Gonzalez Continue reading Forecasts analysis on varying-<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” display=”inline” id=”d1e403″ altimg=”si3.svg” class=”math”><mi>α</mi></math> theories from gravitational wave standard sirens