Computational and Theoretical Chemistry

Revisiting the minimum image locus method for calculating the radial distribution functions

Publication date: Available online 23 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Eiji Tsuchida

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

Computational and Theoretical Chemistry

Uncovering the remarkable electrochemical performance of B2N2 monolayer as a promising candidate for Mg-ion batteries

Publication date: Available online 24 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Chou-Yi Hsu, Ayat Hussein Adhab, Daha Thabit, Shelesh Krishna Saraswat, Sura Mohammad Mohealdeen, Abdelmajeed Adam Lagum, Alaa M. Al-Ma’abreh, Same…

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

Computational and Theoretical Chemistry

Computational Investigation, spectroscopic studies and antibacterial activities of novel Co (III) heteroleptic complex

Publication date: Available online 25 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Natte kavitha, Tangeda Savithajyostna, Munagala Alivelu

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

Computational and Theoretical Chemistry

Photochemical Radical Benzylic Bromination with Br2: Computational Modeling of the Mechanism and Microkinetic

Publication date: Available online 25 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Josefredo R. Pliego, Karla L. Lopes

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

Computational and Theoretical Chemistry

Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications

Publication date: Available online 26 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Sakander Hayat, Nurin Suhaili, Haziq Jamil

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

Computational and Theoretical Chemistry

Investigation on detonation properties of bridged furazan energetic materials

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): Bai Shaochuan, Yao Shengnan, Jin Xinghui, Zhou Jianhua, Hu Bingcheng, Song Jianjun

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

Computational and Theoretical Chemistry

Potential–Dependent Ru (0001) Surface Oxidative Corrosion and OER Performance by Grand Canonical Method

Publication date: Available online 22 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Shibin Wang, Weiwei Xu, Ge Feng, Wenwen Li, Jianguo Wang

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

Computational and Theoretical Chemistry

Spontaneous Elimination of Halides from β-Halo Carbanions Upon Geometry Optimizations: Computational Predictions of the Outcomes from Elimination Reactions Proceeding via an E1cb-Like Mechanism

Publication date: Available online 22 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Gary W. Breton

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

Computational and Theoretical Chemistry

Unveiling the atropoisomerism induced facial selectivity and regioselectivity in the [3 + 2] cycloaddition reaction of benzonitrile oxide with 5-methylenehydantoin from the molecular electron density theory perspective

Publication date: September 2023Source: Computational and Theoretical Chemistry, Volume 1227Author(s): A. Khannous, S. Jorio, N. Acharjee, M. Azam, K. Min, M. Salah

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

Computational and Theoretical Chemistry

First-principles outlook of two-dimensional B3O3 monolayer as an anode material for non-lithium ion (K+, Ca2+, and Al3+) batteries

Publication date: Available online 20 July 2023Source: Computational and Theoretical ChemistryAuthor(s): Sadegh Kaviani, Irina Piyanzina, Oleg V. Nedopekin, Dmitrii A. Tayurskii

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Revisiting the minimum image locus method for calculating the radial distribution functions

Computational and Theoretical Chemistry

Uncovering the remarkable electrochemical performance of B<sub>2</sub>N<sub>2</sub> monolayer as a promising candidate for Mg-ion batteries

Computational and Theoretical Chemistry

Computational Investigation, spectroscopic studies and antibacterial activities of novel Co (III) heteroleptic complex

Computational and Theoretical Chemistry

Photochemical Radical Benzylic Bromination with Br<sub>2</sub>: Computational Modeling of the Mechanism and Microkinetic

Computational and Theoretical Chemistry

Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications

Computational and Theoretical Chemistry

Investigation on detonation properties of bridged furazan energetic materials

Computational and Theoretical Chemistry

Potential–Dependent Ru (0001) Surface Oxidative Corrosion and OER Performance by Grand Canonical Method

Computational and Theoretical Chemistry

Spontaneous Elimination of Halides from β-Halo Carbanions Upon Geometry Optimizations: Computational Predictions of the Outcomes from Elimination Reactions Proceeding via an E1cb-Like Mechanism

Computational and Theoretical Chemistry

Unveiling the atropoisomerism induced facial selectivity and regioselectivity in the [3 + 2] cycloaddition reaction of benzonitrile oxide with 5-methylenehydantoin from the molecular electron density theory perspective

Computational and Theoretical Chemistry

First-principles outlook of two-dimensional B<sub>3</sub>O<sub>3</sub> monolayer as an anode material for non-lithium ion (K<sup>+</sup>, Ca<sup>2+</sup>, and Al<sup>3+</sup>) batteries