Computational and Theoretical Chemistry

Copyrolysis characteristics of polyvinyl chloride, polyethylene and polypropylene based on ReaxFF molecular simulation

Publication date: Available online 4 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Sijia Xu, Yuyan Hu, Mudassir Hussain Tahir, Weijie Hu, Pengfei Zhang, Yulin Tang

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

Computational and Theoretical Chemistry

Insights into the Geometrical Parameters, Charge Distribution, and Reactivity of Ca, Mg, Sr, and Bi Complexes of Piroxicam and Meloxicam: A Quantum Chemical Study

Publication date: Available online 2 October 2023Source: Computational and Theoretical ChemistryAuthor(s): Nasir Maha, Malka M. Samra, Nadeem Laraib, Ahmad Irfan, Muhammad Azam, Muhammad Asim Raza Basra

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

Computational and Theoretical Chemistry

Based on density functional theory: Reactions mechanism of Tan (n = 2–5) clusters and water molecules

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Jiabao Hu, Shunping Shi, Dan Lei, Zhanjiang Duan, Jing Jiang, Leilei Tang, Deliang Chen

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

Computational and Theoretical Chemistry

Density functional and force field modeling of multi-walled WS2 nanotubes

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Andrei V. Bandura, Sergey I. Lukyanov, Anton V. Domnin, Dmitry D. Kuruch, Robert A. Evarestov

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

Computational and Theoretical Chemistry

Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Javier Carmona-Espíndola, José L. Gázquez

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

Computational and Theoretical Chemistry

Beyond Vanilla: The Dissociation Mechanism of Vanillin in Four Charge States

Publication date: Available online 22 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Xiangkun Wu, Daniil Salionov, Patrick Hemberger, Frédéric Vogel, Andras Bodi, Saša Bjelić

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

Computational and Theoretical Chemistry

Synthesis, Geometrical, Spectral and Anti Bacterial Studies of 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone by Experimental and Theoretical Investigations

Publication date: Available online 22 September 2023Source: Computational and Theoretical ChemistryAuthor(s): J. Swaminathan, P. Anbusrinivasan, A. Vijayalakshmi

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

Computational and Theoretical Chemistry

A computational characterization of the reaction mechanisms for the reactions N(2D) + CH3CN and HC3N and implications for the nitrogen-rich organic chemistry of Titan

Publication date: Available online 23 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Luca Mancini, Marzio Rosi, Dimitrios Skouteris, Gianmarco Vanuzzo, Giacomo Pannacci, Piergiorgio Casavecchia, Nadia Balucani

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

Computational and Theoretical Chemistry

Role of the Amide Group in the Design of the Superbases Constructed upon Bicyclo[2.2.2]octane Framework. Intra- vs. Intermolecular Hydrogen Bonding

Publication date: Available online 24 September 2023Source: Computational and Theoretical ChemistryAuthor(s): Zoran Glasovac, Luka Barešić, Davor Margetić

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

Computational and Theoretical Chemistry

Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies

Publication date: November 2023Source: Computational and Theoretical Chemistry, Volume 1229Author(s): Hora Alhosseini Almodarresiyeh, Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Ekaterina Tarun, Anatoliyi Pyrko, Maksim Khancheuski, Rakesh Kumar

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

Computational and Theoretical Chemistry

Computational and Theoretical Chemistry

Copyrolysis characteristics of polyvinyl chloride, polyethylene and polypropylene based on ReaxFF molecular simulation

Computational and Theoretical Chemistry

Insights into the Geometrical Parameters, Charge Distribution, and Reactivity of Ca, Mg, Sr, and Bi Complexes of Piroxicam and Meloxicam: A Quantum Chemical Study

Computational and Theoretical Chemistry

Based on density functional theory: Reactions mechanism of Ta<sub>n</sub> (n = 2–5) clusters and water molecules

Computational and Theoretical Chemistry

Density functional and force field modeling of multi-walled WS<sub>2</sub> nanotubes

Computational and Theoretical Chemistry

Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses

Computational and Theoretical Chemistry

Beyond Vanilla: The Dissociation Mechanism of Vanillin in Four Charge States

Computational and Theoretical Chemistry

Synthesis, Geometrical, Spectral and Anti Bacterial Studies of 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone by Experimental and Theoretical Investigations

Computational and Theoretical Chemistry

A computational characterization of the reaction mechanisms for the reactions N(<sup>2</sup>D) + CH<sub>3</sub>CN and HC<sub>3</sub>N and implications for the nitrogen-rich organic chemistry of Titan

Computational and Theoretical Chemistry

Role of the Amide Group in the Design of the Superbases Constructed upon Bicyclo[2.2.2]octane Framework. Intra- vs. Intermolecular Hydrogen Bonding

Computational and Theoretical Chemistry

Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies