Publication date: Available online 12 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Gabryelle C. Marçal, Josefredo R. Pliego Jr.
Category Archives: Computational and Theoretical Chemistry
DFT study of <em>n</em>-modified graphene-loaded monometallic cobalt for acetylene hydrochlorination reaction
Publication date: Available online 11 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Mingxian Ning, Xunchao Zhang, Lihua Kang, Mingyuan Zhu
Interaction of carbon nanotube with anti-cancer drugs Busulfan and Mercaptopurine: A DFT study
Publication date: Available online 7 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Md. Abdul Majid Mia, Tapas Debnath
The Adsorption of Sulfur Mustard Chemical Warfare Agent on the Ga<sub>12</sub>N<sub>12</sub> and Ca<sub>12</sub>O<sub>12</sub> nanocages; A systematic DFT study
Publication date: Available online 7 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Hamidreza Jouypazadeh, Hossein Farrokhpour, Esmail Vessally
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
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
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
Insights into the geometrical parameters, charge distribution, and reactivity of Ca, Mg, Sr, and Bi complexes of piroxicam and meloxicam: A quantum chemical study
Publication date: December 2023
Source: Computational and Theoretical Chemistry, Volume 1230
Author(s): Nasir Maha, Malka M. Samra, Nadeem Laraib, Ahmad Irfan, Muhammad Azam, Muhammad Asim Raza Basra
Copyrolysis characteristics of polyvinyl chloride, polyethylene and polypropylene based on ReaxFF molecular simulation
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Sijia Xu, Yuyan Hu, Mudassir Hussain Tahir, Weijie Hu, Pengfei Zhang, Yulin Tang
Functionalization of fused imidazole-oxadiazole, triazole-oxadiazole and tetrazole-oxadiazole skeletons: Search for stable and potential energetic materials
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Rimpi Devi, Anjali Maan, Vikas D. Ghule, Srinivas Dharavath