Chemistry

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

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Hora Alhosseini Almodarresiyeh, Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Ekaterina Tarun, Anatoliyi Pyrko, Maksim Khancheuski, Rakesh Kumar

Predicting the activity of methoxyphenol derivatives antioxidants: I. Structure and reactivity of methoxyphenol derivatives, a DFT approach

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Roumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, Hakim Baaziz, Henry Chermette

Machine learning estimation of reaction energy barriers

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Hongchen Ji, Anita Rágyanszki, René A. Fournier

Understanding the mechanism of thermal decomposition of benzoylformic acid

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Daniel F. Giraldo-Alzate, Daniela Becerra, Silvia Quijano, Pablo Ruiz, Jairo Quijano, Jair Gaviria

Role of the amide group in the design of the superbases constructed upon bicyclo[2.2.2]octane framework. Intra- vs. intermolecular hydrogen bonding

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Zoran Glasovac, Luka Barešić, Davor Margetić

Beyond vanilla: The dissociation mechanism of vanillin in four charge states

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Xiangkun Wu, Daniil Salionov, Patrick Hemberger, Frédéric Vogel, Andras Bodi, Saša Bjelić

First-principles investigations upon Pd-decorated Janus WSSe monolayer for sensing typical gases in overload dry-type transformers

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Shuichao Hu, Song Liu, Helin Ye, Hua Deng, Jian Hu, Hao Cui

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

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Luca Mancini, Marzio Rosi, Dimitrios Skouteris, Gianmarco Vanuzzo, Giacomo Pannacci, Piergiorgio Casavecchia, Nadia Balucani

Synthesis, geometrical, spectral and anti bacterial studies of 4-hydroxy-3-methoxybenzaldehyde thiosemicarbazone by experimental and theoretical investigations

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): J. Swaminathan, P. Anbusrinivasan, A. Vijayalakshmi

DFT studies on the reaction mechanism of Ru(II)-catalyzed the C<img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />H activation of aromatic amide and alkylation of non-active olefins

Posted on 13 October 2023 by ScienceDirect Publication: Computational and Theoretical Chemistry

Publication date: November 2023

Source: Computational and Theoretical Chemistry, Volume 1229

Author(s): Xin-Rui Zhu, De-Cai Fang