Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Zoran Glasovac, Luka Barešić, Davor Margetić
Category Archives: Computational and Theoretical Chemistry
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
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
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
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
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
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
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
Effects of external electric fields on molecular properties of nitrogen/tetrafluoromethane complex: A density functional theory study
Publication date: December 2023
Source: Computational and Theoretical Chemistry, Volume 1230
Author(s): Zhihao Zhou, Qingquan Qiu, Liwei Jing, Naihao Song, Yuping Teng, Jingye Zhang, Liye Xiao
Molecular modelling of Al<sub>24</sub>N<sub>24</sub> nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework
Publication date: December 2023
Source: Computational and Theoretical Chemistry, Volume 1230
Author(s): Hafiz Ali Rizwan, Muhammad Usman Khan, Abdul Hamid, Junaid Yaqoob, Riaz Hussain, Saeed Ahmed, Manawwer Alam