Computational and Theoretical Chemistry

A TD-DFT study on photoswitchable chloride salts receptor based on acylhydrazone and crown ether embedded Macrocyclic molecule

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Ya Gao, Meng Xu, Changjian Lv, Liancai Xu, Zhiqiang Zhang, Shun Xu

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Catalyst-free [3 + 2] cycloaddition reaction of oxa-, aza-, and thio-bicyclic alkenes with cyclic and acyclic nitrones: A mechanistic study

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): George Baffour Pipim, Ernest Opoku

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Group 13 complexes for methane activation

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Drishti Gupta, Thomas R. Cundari

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Quantum chemical and theoretical kinetics studies on the reactions of hydroperoxy radical with methanethiol and ethanethiol

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Gai Shi, Jinou Song

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

DFT study on the mechanism of the CO<sub>2</sub>-to-CO conversion by Co-quaterpyridine complexes

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Jingfeng Gao, Guoliang Dai

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Magnetic properties of FePc sheet modified by the adsorption of gas molecules

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Xike Wang, Hongbo Wang, Gang Chen

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

Topological and DFT studies of 8-hydroxyquinoline derivative and its copper complex having supramolecular interactions network

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Arif Ali, Abdullah Alarifi, Mohammad Jane Alam, Shabbir Ahmad, Mohd Afzal, Saleem Javed, Musheer Ahmad, Nayim Sepay

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Computational and Theoretical Chemistry

First-principles investigation of Pt-doped MoTe<sub>2</sub> for detecting characteristic air decomposition components in air insulation switchgear

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Rong Zhou, Siqing Wu, Hao Cui, Peng Li, Tian Wu

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago

Comparative DFT study of americium and europium complexation with 2,9-bis(1,2-diazin-3-yl)-1,10-phenanthroline ligand in gas phase

Publication date: August 2022Source: Computational and Theoretical Chemistry, Volume 1214Author(s): Jaanus Burk, Lauri Sikk, Kaido Tämm, Peeter Burk

By ScienceDirect Publication: Computational and Theoretical Chemistry, 2 years ago