Computational and Theoretical Chemistry

Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n=6-10): A dispersion corrected density functional study

Publication date: Available online 30 September 2022Source: Computational and Theoretical ChemistryAuthor(s): Shakti S Ray, Rakesh K Sahoo, Sridhar Sahu

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

Computational and Theoretical Chemistry

Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory

Publication date: Available online 30 September 2022Source: Computational and Theoretical ChemistryAuthor(s): Ioan Bâldea

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

Computational and Theoretical Chemistry

Theoretical study of the cis-trans isomerization mechanism of azobenzene containing carboxy groups

Publication date: Available online 30 September 2022Source: Computational and Theoretical ChemistryAuthor(s): Jianqiang Zhao, Xiumei Wang, Zongyu Liu, Yue Zhang, Lihua Gan

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

Computational and Theoretical Chemistry

Editorial Board

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s):

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

Computational and Theoretical Chemistry

Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach

Publication date: Available online 3 October 2022Source: Computational and Theoretical ChemistryAuthor(s): Muhammad Waqas, N.M.A. Hadia, M.M. Hessien, Sahar Javaid Akram, Ahmed M. Shawky, Javed Iqbal, Mahmoud A. A. Ibrahim, Rasheed Ahmad Khera

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

Computational and Theoretical Chemistry

First-principles investigation of Hydroxycarbamide anticancer drug delivery by X12N12 (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis

Publication date: October 2022Source: Computational and Theoretical Chemistry, Volume 1216Author(s): Mst. Shamima Khanom, Md. Rakib Hossain, Kazi Zahirul Islam, Md Abul Hossain, Farid Ahmed

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

Computational and Theoretical Chemistry

Molecular simulations of CRANADs to disclose a specific cyanide sensor in aqueous media

Publication date: Available online 3 October 2022Source: Computational and Theoretical ChemistryAuthor(s): D.R. Sherin, K. Satheeshkumar, T.K. Manojkumar

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

Computational and Theoretical Chemistry

First-principles study of the structural and electronic properties of LiFePO4 by graphene and N-doped graphene modification

Publication date: November 2022Source: Computational and Theoretical Chemistry, Volume 1217Author(s): Chi Yao, Fazhan Wang, Jiaolan Chen, Manxiang Yin

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Reversible hydrogen storage capacity of vanadium decorated small boron clusters (B<sub>n</sub>V<sub>2</sub>, n=6-10): A dispersion corrected density functional study

Computational and Theoretical Chemistry

Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory

Computational and Theoretical Chemistry

Theoretical study of the <em>cis</em>-<em>trans</em> isomerization mechanism of azobenzene containing carboxy groups

Computational and Theoretical Chemistry

Editorial Board

Computational and Theoretical Chemistry

Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach

Computational and Theoretical Chemistry

First-principles investigation of Hydroxycarbamide anticancer drug delivery by X<sub>12</sub>N<sub>12</sub> (X = B, Al, Ga) fullerene nanostructures: A DFT, NBO and QTAIM analysis

Computational and Theoretical Chemistry

Molecular simulations of CRANADs to disclose a specific cyanide sensor in aqueous media

Computational and Theoretical Chemistry

First-principles study of the structural and electronic properties of LiFePO<sub>4</sub> by graphene and N-doped graphene modification

Computational and Theoretical Chemistry

Hyperfine structures and the field effects of the heterohalogen fluorides in the vibronic ground state

Computational and Theoretical Chemistry

A Computational Mechanistic Study of the Hydrolytic Degradation of three common Pyrethroid Insecticides