Computational and Theoretical Chemistry

Adsorption of volatile organic compounds on pristine and defected nanographene

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): V.S. Anithaa, Rahul Suresh, Artem V. Kuklin, S. Vijayakumar

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

An ab-initio probe to predict the stability of SrLa, Sr2La and Sr3La intermetallic alloys with the aid of high pressures

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): V. Jayalakshmi, G. Jaiganesh, S. Rameshkumar

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Ehsan Ullah Rashid, Javed Iqbal, Rana Farhat Mehmood, Yaser A. El-Badry, Sahar Javaid Akram, Rasheed Ahmad Khera

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Optimization of energy surface of thiophene-benzothiazole derivative Schiff base molecule with fuzzy logic modelling

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Ahmet Şahiner, Temel Ermiş, Emel Ermiş

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V+ and Fe+

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Toshiyuki Takayanagi

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Pentavalent phosphorus formation mechanism

Publication date: May 2022Source: Computational and Theoretical Chemistry, Volume 1211Author(s): Mohamed Ali BOUGHDIRI, Alia MEJRI, Bahoueddine TANGOUR

By ScienceDirect Publication: Computational and Theoretical Chemistry, 3 years ago

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Adsorption of volatile organic compounds on pristine and defected nanographene

Computational and Theoretical Chemistry

An <em>ab-initio</em> probe to predict the stability of SrLa, Sr<sub>2</sub>La and Sr<sub>3</sub>La intermetallic alloys with the aid of high pressures

Computational and Theoretical Chemistry

Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications

Computational and Theoretical Chemistry

Optimization of energy surface of thiophene-benzothiazole derivative Schiff base molecule with fuzzy logic modelling

Computational and Theoretical Chemistry

Two-state reactivity in the acetylene cyclotrimerization reaction catalyzed by a single atomic transition-metal ion: The case for V<sup>+</sup> and Fe<sup>+</sup>

Computational and Theoretical Chemistry

Pentavalent phosphorus formation mechanism