Computational and Theoretical Chemistry

Favorable performance of WSe2 monolayer modified by chromium catalyst for sensing thermal runaway gases H2, CO and C2H4 using first-principles theory

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Dan He, Yapeng Wang, Shoumiao Pi, Shouxiao Ma, Hao Cui

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Mo-PtTe2 monolayer as a promising biosensor for prediagnosis of lung cancer: A DFT study

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Noora H. Ali, Lafy F. Al-Badry

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Excited state proton transfer mechanism of a thiazolo [5,4-d] thiazole derivative in different solvents

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Xindi Huang, Wei Lu, Qiaojun Liu, Mei Wu

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Computational exploration on hydroxyl and sulfate radicals-induced aqueous degradation of imipramine

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Yan Wang, Shuang Shu, Xueli Wang, Xiaolan Zeng

By ScienceDirect Publication: Computational and Theoretical Chemistry, 12 months ago

Computational and Theoretical Chemistry

Theoretical investigation on switchable [3 + 3] cycloaddition of vinyl sulfoxonnium ylide with cyclopropenone for divergent synthesis of phenol

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Nan Lu, Chengxia Miao, Xiaozheng Lan

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives

Publication date: Available online 25 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Andrey G. Starikov, Maxim G. Chegerev, Alyona A. Starikova

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Interactions of adenine–thymine base pair with potassium cation and water clusters

Publication date: Available online 25 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Xin-Yu Wang, Ren-Zhong Li, Yuan-Yi Li

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Computational study of the interaction between azo dye (RR141) and Hematite α-Fe2O3(111) Surface: Density Functional Theory and Molecular Dynamics Simulation

Publication date: Available online 14 October 2023Source: Computational and Theoretical ChemistryAuthor(s): M.E. Belghiti, J. Mouldar, M. Bakasse

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Effects of external electric fields on molecular properties of nitrogen/tetrafluoromethane complex: A density functional theory study

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Zhihao Zhou, Qingquan Qiu, Liwei Jing, Naihao Song, Yuping Teng, Jingye Zhang, Liye Xiao

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

DFT study of N-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction

Publication date: December 2023Source: Computational and Theoretical Chemistry, Volume 1230Author(s): Mingxian Ning, Xunchao Zhang, Lihua Kang, Mingyuan Zhu

By ScienceDirect Publication: Computational and Theoretical Chemistry, 1 year ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Favorable performance of WSe<sub>2</sub> monolayer modified by chromium catalyst for sensing thermal runaway gases H<sub>2</sub>, CO and C<sub>2</sub>H<sub>4</sub> using first-principles theory

Computational and Theoretical Chemistry

Mo-PtTe<sub>2</sub> monolayer as a promising biosensor for prediagnosis of lung cancer: A DFT study

Computational and Theoretical Chemistry

Excited state proton transfer mechanism of a thiazolo [5,4-d] thiazole derivative in different solvents

Computational and Theoretical Chemistry

Computational exploration on hydroxyl and sulfate radicals-induced aqueous degradation of imipramine

Computational and Theoretical Chemistry

Theoretical investigation on switchable [3 + 3] cycloaddition of vinyl sulfoxonnium ylide with cyclopropenone for divergent synthesis of phenol

Computational and Theoretical Chemistry

A DFT study of electronic structure, magnetic properties and cyclization reaction of [5]helicene derivatives

Computational and Theoretical Chemistry

Interactions of adenine–thymine base pair with potassium cation and water clusters

Computational and Theoretical Chemistry

Computational study of the interaction between azo dye (RR141) and Hematite α-Fe<sub>2</sub>O<sub>3</sub>(111) Surface: Density Functional Theory and Molecular Dynamics Simulation

Computational and Theoretical Chemistry

Effects of external electric fields on molecular properties of nitrogen/tetrafluoromethane complex: A density functional theory study

Computational and Theoretical Chemistry

DFT study of <em>N</em>-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction