Computational and Theoretical Chemistry 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.
Energetic azo compounds based on 2,2′, 4,4′, 6,6′- hexanitroazobenzene: Structures, detonation performance, and sensitivity
Publication date: September 2021Source: Computational and Theoretical Chemistry, Volume 1203Author(s): Jianying Zhang, Gangling Chen, Xuedong Gong (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 2, 2021 Category: Chemistry Source Type: research
An in-depth DFT insight into the mechanism of NHC-catalyzed generation of p-quinodimethanes: Investigation the role of NHC and different substituents on ε- functionalization
Publication date: Available online 1 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Elaheh Hosseinzadeh, Akbar Heydari (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 1, 2021 Category: Chemistry Source Type: research
A DFT study on AlN nanotubes and nanosheets as anodes for Mg-ion batteries
Publication date: Available online 1 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Tiantian Mei, Jianbao Wu, Shuhan Lu, Bingqian Wang, Xinxin Zhao, Lili Wang, Zhixiang Yin (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 1, 2021 Category: Chemistry Source Type: research
Theoretical studies of azete based high energy density materials with trinitromethane functional group
Publication date: Available online 1 July 2021Source: Computational and Theoretical ChemistryAuthor(s): Rahana Ameen, Fasila P. M, Biju A. R (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - July 1, 2021 Category: Chemistry Source Type: research
Ammonolysis and hydrolysis of an organophosphorus pesticide: a theoretical insight into the reaction mechanism for thio methyl parathion
Publication date: Available online 30 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Rong Chen, Liang Zhang, Xiaoling Luo, Guoming Liang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 30, 2021 Category: Chemistry Source Type: research
Electro-Optical and Charge Transport Properties of Chalcone Derivatives Using a Dual Approach from Molecule to Material Level Simulations
Publication date: Available online 30 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Rao Aqil Shehzad, Shabbir Muhammad, Aijaz Rasool Chaudhry, Soichi Ito, Javed Iqbal, Muhammad Khalid, Zouhaier Aloui, Hong-liang Xu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 30, 2021 Category: Chemistry Source Type: research
Methylphenidate drug adsorption on the pristine magnesium oxide nanotubes; A computational study
Publication date: Available online 30 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Xiaoqing Xu, Weiqi Wang, Jingzheng Zhang, Maryam Derakhshandeh (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 30, 2021 Category: Chemistry Source Type: research
Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight
Publication date: Available online 27 June 2021Source: Computational and Theoretical ChemistryAuthor(s): V. Nagarajan, R. Chandiramouli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 27, 2021 Category: Chemistry Source Type: research
Computational Molecular Structure Analysis, Electronic Properties (HOMO-LUMO, MEP), Hirshfeld Surface Analysis and Third Order Nonlinear Optical Profiling of Ninhydrin with Z-Scan Studies
Publication date: Available online 24 June 2021Source: Computational and Theoretical ChemistryAuthor(s): S. Priya, T. Umadevi, S. Gowri, G.Vinitha (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 26, 2021 Category: Chemistry Source Type: research
Energetic azo compounds based on 2,2', 4,4', 6,6'- hexanitroazobenzene: structures, detonation performance, and sensitivity
Publication date: Available online 24 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Jianying Zhang, Gangling Chen, Xuedong Gong (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 26, 2021 Category: Chemistry Source Type: research
Corrigendum to “The interplay and the formation of σ-hole in the π⋯LiX and pseudo-π⋯LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons” [Comput. Theoret. Chem. 1186 (2020) 112899]
Publication date: August 2021Source: Computational and Theoretical Chemistry, Volume 1202Author(s): D.G. Rego, B.G. Oliveira (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 24, 2021 Category: Chemistry Source Type: research
Complexes Of Criegee Intermediate CH2OO With CO, CO2, H2O, SO2, NO2, CH3OH, HCOOH and CH3CH3CO Molecules -A Dft Study On Bonding, Energetics and Spectra
Publication date: Available online 21 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Muraledharan Shyama Computation, Meera Cheviri Computation, Angappan Mano Priya, Senthilkumar Lakshmipathi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 22, 2021 Category: Chemistry Source Type: research
The Nature of Halogen Bond in Model OC∙∙∙XY Systems from the Energy Decomposition Analysis Perspective
Publication date: Available online 22 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Łukasz Fojcik, Zdzisław Latajka (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 22, 2021 Category: Chemistry Source Type: research
Boosted electronic, optical, and NLO responses of homo P-nanoclusters via conducting polymeric substituents
Publication date: Available online 21 June 2021Source: Computational and Theoretical ChemistryAuthor(s): M.A.M. El-Mansy, M. Ibrahim, A. Suvitha, H. Abdelsalam, W. Osman (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 22, 2021 Category: Chemistry Source Type: research
Hydrogen shift isomerizations in the kinetics of the first and second oxidation mechanism of diethyl ether combustion
Publication date: Available online 17 June 2021Source: Computational and Theoretical ChemistryAuthor(s): Lili Xing, Liuchao Lian, Xuetao Wang, Jintao Cui, Zhanjun Cheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - June 19, 2021 Category: Chemistry Source Type: research