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
Monthly Archives: October 2023
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
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
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
Trifluoromethyl Anion: Generation, Stability, and S<sub>N</sub>Ar Reactivity in Crown Ether Complex Analyzed by Theoretical Calculations
Publication date: Available online 12 October 2023
Source: Computational and Theoretical Chemistry
Author(s): Gabryelle C. Marçal, Josefredo R. Pliego Jr.
Sensing of H<sub>2</sub>S, NO<sub>2</sub>, SO<sub>2</sub><sub>,</sub> and O<sub>3</sub> through pristine and Ni-doped Zn<sub>12</sub>O<sub>12</sub> nanocage
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Sajida Munsif, Khurshid Ayub, Mohammad Nur-e-Alam, Sarfaraz Ahmed, Aftab Ahmad, Zaheer Ul-Haq
Toward metal- and catalyst-free Reactions: Deciphering the substituent and external electric field effects on the Diels-Alder reaction between ethylene and nitrosoethylene
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Letícia Santos Braga, Regina Camargo Bevenino, Daniel Henriques Soares Leal, Teodorico Castro Ramalho
Structural and vibrational spectroscopic signature of a bio-relevant molecule: (<em>E</em>)-3-(2-(4-methoxyphenyl)hydrazineylidene)chromane-2, 4-dione
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): A. K. Vishwkarma, T. Yadav, E. Shakerzadeh, I. Karmakar, G. Brahmachari, A. Kumar, Pramod K. Singh, M. Srivastava, A. Pathak
Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Muhamad Akrom, Supriadi Rustad, Adhitya Gandaryus Saputro, Hermawan Kresno Dipojono
Ab initio investigation of Co–Ta–Sn Heusler alloys for thermoelectric applications
Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Alan A.G. Santos, Pablo D. Borges