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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