Computational and Theoretical Chemistry 
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This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (001) surface
Publication date: Available online 13 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Chaoyue Xie, Yunlan Sun, Baozhong Zhu, Minggao Xu, Hailong Yu, Enhai Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 13, 2020 Category: Chemistry Source Type: research
Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol
Publication date: Available online 10 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Nathanael Damilare Ojo, Rui Werner Krause, Nelson Okpako Obi-Egbedi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 11, 2020 Category: Chemistry Source Type: research
Effect of π-linker extension on property of fluorene-based hole-transporting materials for perovskite solar cells
Publication date: Available online 9 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Yu Zhou, Zemin Zhang, Jianyu Cui (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 10, 2020 Category: Chemistry Source Type: research
Quantum chemical calculation of intrinsic reaction coordinates from trans to cis structure of fluvoxamine
Publication date: Available online 10 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Kei Odai, Tohru Sugimoto, Etsuro Ito (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 10, 2020 Category: Chemistry Source Type: research
Hirshfeld Surface, Charge Density and Site Selectivity Studies of 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-acetone
Publication date: Available online 8 October 2020Source: Computational and Theoretical ChemistryAuthor(s): C. Anzline, S. Israel, K. Sujatha, R.A.J.R. Sheeba (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 9, 2020 Category: Chemistry Source Type: research
The adsorption of Bromochlorodifluoromethane on Pristine, Al, Ga, P, and As-doped Boron Nitride Nanotubes: A Study Involving PBC-DFT, NBO Analysis, and QTAIM
Publication date: Available online 6 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Mohsen Doust Mohammadi, Hewa Y. Abdullah (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 8, 2020 Category: Chemistry Source Type: research
Comparative analysis of radial expectation values in lanthanide compounds
Publication date: Available online 7 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Dimitar N. Petrov, B.M. Angelov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 8, 2020 Category: Chemistry Source Type: research
Theoretical study of the mechanism of palladium-catalyzed hydroaminocarbonylation of styrene with ammonium chloride
Publication date: Available online 30 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Wen-Mei Wei, Feng-Qi Dong, Ren-Hui Zheng, Yan-Ying Liu, Ting-Ting Zhao, Wei-Jun Fang, Yi-De Qin (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research
First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface
Publication date: Available online 1 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Sidra Khan, Muhammad Yar, Naveen Kosar, Khurshid Ayub, Muhammad Arshad, Nauman Zahid, Tariq Mahmood (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research
Efficient Tuning of Triphenylamine-Based Donor Materials for High-Efficiency Organic Solar Cells
Publication date: Available online 1 October 2020Source: Computational and Theoretical ChemistryAuthor(s): Sabir Ali Siddique, Muhammad Bilal Ahmed Siddique, Riaz Hussain, Xin Liu, Muhammad Yasir Mehboob, Zobia Irshad, Muhammad Adnan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research
Adsorption Studies on Small toxic Gases Using Silicane Nanosheet as a Chemi-Resistive Sensor – DFT method
Publication date: Available online 1 October 2020Source: Computational and Theoretical ChemistryAuthor(s): V. Kannan (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - October 1, 2020 Category: Chemistry Source Type: research
Editorial Board
Publication date: 15 November 2020Source: Computational and Theoretical Chemistry, Volume 1190Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 30, 2020 Category: Chemistry Source Type: research
DFT Calculations: Bridged-Azo Working with Visible Light
Publication date: Available online 25 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Juan Pang, Chang Gao, Li Shu, Xiaohong Hu, Ming Li (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 25, 2020 Category: Chemistry Source Type: research
Solvent Effects on the Structures of the Neutral Ammonia Clusters
Publication date: Available online 25 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Alhadji Malloum, Jeanet Conradie (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 25, 2020 Category: Chemistry Source Type: research
The reaction of N2O with the Criegee intermediate: A theoretical study
Publication date: 1 December 2020Source: Computational and Theoretical Chemistry, Volume 1191Author(s): Subhasish Mallick, Pradeep Kumar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 24, 2020 Category: Chemistry Source Type: research
