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.A comparative multi-state multi-dimensional quantum-classical dynamics on compact polycyclic aromatic hydrocarbons (CPAHs) by parallel TDDVR method
Publication date: Available online 19 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Subhankar Sardar (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 19, 2020 Category: Chemistry Source Type: research
Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach
Publication date: Available online 19 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Manoj Kumar Chaudhary, Anubha Srivastava, Keshav Kumar Singh, Poonam Tandon, Bhawani Datt Joshi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 19, 2020 Category: Chemistry Source Type: research
Homooligopeptides. Variations of the calculated absolute free energies Gn/n in function of the number n of amino acids
Publication date: 1 December 2020Source: Computational and Theoretical Chemistry, Volume 1191Author(s): Gérard Audran, Jean-Patrick Joly, Sylvain R.A. Marque, Maurice Santelli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 19, 2020 Category: Chemistry Source Type: research
State-to-state dynamics of S+(2D) + H2(X1Σg+)(v, j) collision reaction based on the H2S+ (X 2A′′)potential energy surface
Publication date: 1 December 2020Source: Computational and Theoretical Chemistry, Volume 1191Author(s): Da-Guang Yue, Juan Zhao, Lu-Lu Zhang, Yu-Zhi Song, Qing-Tian Meng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 18, 2020 Category: Chemistry Source Type: research
Insights on Unimolecular and Bimolecular Reactivity Patterns of Pyridyl, Pyridyl-N-oxide, and Pyridinyl Radicals Through Spin Density
Publication date: Available online 17 September 2020Source: Computational and Theoretical ChemistryAuthor(s): Chitranjan Sah, Mayank Saraswat, Lilit Jacob, Sugumar Venkataramani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - September 18, 2020 Category: Chemistry Source Type: research
