Computational and Theoretical Chemistry

Rational polymer design for organic solar cells through similarity index-based data mining

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Ruihong Zhang, Tayyaba Mubashir, Muhammad Sulaman, Najam Ul Hassan, Sajjad Haider, Mudassir Hussain Tahir

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

Computational and Theoretical Chemistry

Revisiting the scavenging activity of glutathione: Free radicals diversity and reaction mechanisms

Publication date: Available online 4 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Jonathan C. Luque-Ceballos, Penélope Rodríguez-Zamora, Juan Carlos López-Olivos, Ignacio L. Garzón

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

Computational and Theoretical Chemistry

Theoretical study of the effect of the solvent on the electronic properties of pyrimidopyrimidine derivatives

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Tayeb Chieb, Abdelkader Ladjarafi, Billel Teyar, Jean-François Halet

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

Computational and Theoretical Chemistry

Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Lukman O. Olasunkanmi, Olaide O. Wahab, Adebukola H. Oladokun, Adedolapo O. Adepoju, Penny P. Govender

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

Computational and Theoretical Chemistry

Comparative insight into activation of methane by ScAl2O2- and Sc from a theoretical study

Publication date: Available online 7 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Liang Junxi, Qi Bomiao, Duan Yu, Lu Mengmeng, Zhang Fupeng, Jia Weimin, Pang Shaofeng, Wang Yanbin, Su Qiong

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

Computational and Theoretical Chemistry

Editorial Board

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s):

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

Computational and Theoretical Chemistry

Application of carbon nanostructures toward acetylsalicylic acid adsorption: a comparison between Fullerene ylide and Graphene Oxide by DFT calculations

Publication date: Available online 23 June 2023Source: Computational and Theoretical ChemistryAuthor(s): Christian Aimé Njeumen, Geh Wilson Ejuh, Yannick Tadjouteu Assatse, Richard Arnaud Yossa Kamsi, Carol Trudel Tchouank Tekou, Serge Sylvain Zekeng, …

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

Computational and Theoretical Chemistry

Insight into etherification of 1,3-dimethylol-2-imidazolidinone with the primary alcohols and the hydroxyl groups of cellulose chain (n = 1–4) in acidic condition

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Dang T. Nguyen

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

Computational and Theoretical Chemistry

Investigating electronic and optical properties of pyrochlore oxides Ta2A2O7 (A = Cd and Ge) for promising optoelectronic applications

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Souraya Goumri-Said, Sikander Azam, Muhammad Irfan, Mohammed Benali Kanoun

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

Computational and Theoretical Chemistry

Understanding the interaction mechanism of CO2 and position isomeric organic absorbents by density functional theory

Publication date: August 2023Source: Computational and Theoretical Chemistry, Volume 1226Author(s): Yun Li, Zhenbin Lei, Yanshu Shen, Meng Dai, Xudong Song, Jie Zhang, Ping Cheng, Yongpeng Yang, Weijia Huang

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Rational polymer design for organic solar cells through similarity index-based data mining

Computational and Theoretical Chemistry

Revisiting the scavenging activity of glutathione: Free radicals diversity and reaction mechanisms

Computational and Theoretical Chemistry

Theoretical study of the effect of the solvent on the electronic properties of pyrimidopyrimidine derivatives

Computational and Theoretical Chemistry

Computational study of mechanistic pathway and effect of zero valent metals on reductive debromination of some polybrominated biphenyls

Computational and Theoretical Chemistry

Comparative insight into activation of methane by ScAl<sub>2</sub>O<sub>2</sub><sup>-</sup> and Sc from a theoretical study

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Application of carbon nanostructures toward acetylsalicylic acid adsorption: a comparison between Fullerene ylide and Graphene Oxide by DFT calculations

Computational and Theoretical Chemistry

Insight into etherification of 1,3-dimethylol-2-imidazolidinone with the primary alcohols and the hydroxyl groups of cellulose chain (<em>n</em> = 1–4) in acidic condition

Computational and Theoretical Chemistry

Investigating electronic and optical properties of pyrochlore oxides Ta<sub>2</sub>A<sub>2</sub>O<sub>7</sub> (A = Cd and Ge) for promising optoelectronic applications

Computational and Theoretical Chemistry

Understanding the interaction mechanism of CO<sub>2</sub> and position isomeric organic absorbents by density functional theory