Publication date: Available online 6 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Shakeel Ahmad, Jalil Ur Rehman, Muhammad Usman, Syed Mansoor Ali, Mubasher Ali
Category Archives: Computational and Theoretical Chemistry
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
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
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 insight on aromaticity enhancement of pyridone heterocycles using the anomeric effect-Schleyer hyperconjugation aromaticity: A DFT and NBO study
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
Insight into the effect of functional groups on the inhibition performance for imidazoline: DFT and MD simulations
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Manxi Leng, Yutong Xue, Liang Luo, Xin Chen
Unveiling the antioxidant potential of newly designed phenylethylamine derivatives through computational chemistry: Significance of acid dissociation constants
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Morales-García B. Carolina, Vivier-Bunge Annik, Álvarez-Idaboy J. Raúl, Perez-Gonzalez Adriana
Does the dissociation of guaiacol family radical cations mimic their thermal decomposition?
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Sandesh Gondarry, Paul M. Mayer
The cooperative effect of HX (X = Br, F) acids in CH<sub>3</sub>SH clusters
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Zafer Maşlakcı
Electron density analysis of the ionized states of Watson-Crick GC base pair: A novel approach to investigate the cause of altered base pairing
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Md Ashraf Ayub, Animesh Kumar Ojha, Sunil Kumar Srivastava, Pranveer Singh