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.

Doping Alkali Metal Ions and Introducing Electron Donor Groups to Fulleropyrrolidine Derivatives: Large Second-order Nonlinear Optical Responses
Publication date: Available online 15 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Feng-Wei Gao, Chu-Lin Qu, Ren-Kai Zhang, Lei Shi, Zhong-Min Su (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 17, 2021 Category: Chemistry Source Type: research

Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms
Publication date: Available online 15 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Dorra Khiri, Sonia Taamalli, Duy Quang Dao, Thanh-Binh Nguyen, Laurent Gasnot, Florent Louis, Ivan Černuśák, Abderrahman El Bakali (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 17, 2021 Category: Chemistry Source Type: research

Statistical Abundance and Stability of carbon nanostructures by Combined Condensation-Annealing Molecular Dynamics simulations
Publication date: Available online 16 April 2021Source: Computational and Theoretical ChemistryAuthor(s): A. Allouch, J. Mougenot, S. Prasanna, A. Michau, M. Seydou, F. Maurel, P. Brault, K. Hassouni (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 17, 2021 Category: Chemistry Source Type: research

Theoretical studies on the products formed by cerium atom reacting with XF3 (X = N, P and As)
Publication date: Available online 15 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Zhengguo Huang, Shanshan Du, Yajie Guo, Lanna Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 15, 2021 Category: Chemistry Source Type: research

Theoretical study of the formation process of HLCT state in multiple donor–acceptor molecular systems
Publication date: June 2021Source: Computational and Theoretical Chemistry, Volume 1200Author(s): Chang Li, Yao Guo, Mei Zhao, Yuyu Pan, Bing Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 12, 2021 Category: Chemistry Source Type: research

Theoretical description of green solvents effect on electronic property and reactivity of Tert-butyl 4-formylpiperidine-1-carboxylate
Publication date: Available online 9 April 2021Source: Computational and Theoretical ChemistryAuthor(s): M. Vimala, S.Stella Mary, R.Ramalakshmi, S. Muthu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 11, 2021 Category: Chemistry Source Type: research

Structural stability and thermoelectric properties of new discovered half-Heusler KLaX (X = C, Si, Ge, and Sn) compounds
Publication date: June 2021Source: Computational and Theoretical Chemistry, Volume 1200Author(s): Youcef Cherchab, Rafael González-Hernández (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 11, 2021 Category: Chemistry Source Type: research

Unexpected favourable noncovalent interaction between chlorine oxyanions (ClOx−; x  = 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD(T)
Publication date: May 2021Source: Computational and Theoretical Chemistry, Volume 1199Author(s): Sara M. Elgengehi, Sabry El-Taher, Mahmoud A.A. Ibrahim, Khaled E. El-Kelany (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 9, 2021 Category: Chemistry Source Type: research

Experimental and DFT study of UV–vis absorption spectra of azobenzene containing ester groups
Publication date: June 2021Source: Computational and Theoretical Chemistry, Volume 1200Author(s): Jianqiang Zhao, Yue Zhang, Lihua Gan, Guanlei Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 9, 2021 Category: Chemistry Source Type: research

Theoretical study of mixed-halide influence on the stability and electronic properties of CsCd(Cl/Br)3
Publication date: Available online 5 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Diwen Liu, Huan Peng, Rongjian Sa (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 6, 2021 Category: Chemistry Source Type: research

Prediction of Procarbazine Adsorption on the Hydroxyethyl Cellulose: A Density Functional Theory Study
Publication date: Available online 6 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Sara Heidarian, Fatemeh Azarakhshi, Maryam Anafcheh (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 6, 2021 Category: Chemistry Source Type: research

Theoretical study of the formation process of HLCT state in multiple donor-acceptor molecular systems
Publication date: Available online 2 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Chang Li, Yao Guo, Mei Zhao, Yuyu Pan, Bing Yang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2021 Category: Chemistry Source Type: research

Shermo: A general code for calculating molecular thermochemistry properties
Publication date: Available online 31 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Tian Lu, Qinxue Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2021 Category: Chemistry Source Type: research

Experimental and DFT study of UV-vis absorption spectra of azobenzene containing ester groups
Publication date: Available online 31 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Jianqiang Zhao, Yue Zhang, Lihua Gan, Guanlei Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2021 Category: Chemistry Source Type: research

Identification of reaction path for the synthesis of polyoxymethylene dimethyl ethers from methanol and paraformaldehyde catalyzed by Al-MCM-41 zeolite
Publication date: Available online 1 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Guobin Li, Jiangxue Ning, Caixia Xu, Qinyuan Qiu, Haixia Ma, Liyu Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 2, 2021 Category: Chemistry Source Type: research