Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Andrei V. Bandura, Sergey I. Lukyanov, Anton V. Domnin, Dmitry D. Kuruch, Robert A. Evarestov
Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H<sub>2</sub>SO<sub>4</sub> solution
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Fidelis Ebunta Abeng, Valentine Chikaodili Anadebe
Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Javier Carmona-Espíndola, José L. Gázquez
Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Theoretical study of novel oxazine energetic compounds: Enthalpy of formation, detonation performance, and sensitivity
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Zhaoxiong Wang, Youqiang Yin, Ergang Yao, Libai Xiao, Yinghui Ren, Haixia Ma, Kangzhen Xu
Synthesis, characterization, bioactivity and antioxidant properties of new acridine derivatives. Experimental and DFT studies
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
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
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
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
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Zoran Glasovac, Luka Barešić, Davor Margetić