Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Tingbi Li, Fazhan Wang, Shucheng Wang, Zhenxing Chen, Chi Yao, Hong Wu
Monthly Archives: October 2023
Understanding the adsorption behavior of C<sub>2</sub>H<sub>3</sub>Cl on pristine, Al-, and Ga-doped boron nitride nanosheets
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah, Karwan W. Qadir, A. Suvitha
Atmospherically relevant halogen- and hydrogen- bond complex [CCl<sub>4</sub> <img class=”glyph” src=”https://sdfestaticassets-eu-west-1.sciencedirectassets.com/shared-assets/16/entities/sbnd” />(H<sub>2</sub>Y)<sub>n</sub>] with Y = O and S, n<math xmlns:mml=”http://www.w3.org/1998/Math/MathML” altimg=”si5.svg” display=”inline” id=”d1e1473″ class=”math”><mo>≤</mo></math>4: A computational study on Rayleigh scattering properties
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Sumit Kumar Agrawal, Amrita Chakraborty, Shamik Chakraborty
Theoretical analysis of Ni atom-doped MXene for improving the catalytic degradation performance of SF<sub>6</sub>
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Long Wang, Xiangyu Wang, Yiming Yan, Hao Qiu, Xinnuo Guo, Ju Tang, Fuping Zeng
Roles of bridges on Electronic, linear and nonlinear optical Properties: A computational study on zwitterions with <em>N</em>-methyl pyridinium and <em>p-</em>Dicyanomethanide phenylene
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Divya Pant, Sanyasi Sitha
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
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
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
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
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