Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Hamid Saeidian, Zohreh Mirjafary, Hossein Mahmoodian, Ali Abdoullah Kalaf Alnashi, Kazem Mahmoodzadeh
Monthly Archives: October 2023
The influence of proton-donor solvent on [4+2] benzannulation reaction of dienal with tertiary enaminone
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Yin Tian, Yuyu Fang, Mei-Mei Li, Yun Deng, Bo Han, Cheng Peng
Novel 2-D phosphorene-based drug delivery system for anti-HIV zidovudine drug to enhance the therapeutic effects: A first-principles based study
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Sami Ullah, Waqas Akram, Muhammad Saad Mahmood, Nabeel Shazad, Muhammad Nauman Zahid, Javed Iqbal
Fully relativistic study of polyatomic closed-shell E121X<sub>3</sub> (X = I, At, Ts) molecules: Effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Luiz Guilherme Machado de Macedo, Marina Vidigal Batista, Bianca Maia Pardini Santos, Ricardo Gargano
Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and <em>N</em>-substituted-2-azanorborn-5-ene
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Harun Abdullah, Ernest Opoku
Density functional and force field modeling of multi-walled WS<sub>2</sub> nanotubes
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