Publication date: November 2023
Source: Computational and Theoretical Chemistry, Volume 1229
Author(s): Divya Pant, Sanyasi Sitha
Category Archives: Computational and Theoretical Chemistry
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
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
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
Study on the electronic structures, mechanical properties, and lithium-ion migration of Mo-N co-doped LiFePO<sub>4</sub> by first-principles
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
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
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
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
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
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