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.6-Thioguanine Bimolecular Formation for Dual Chelation of Iron: DFT Study
Publication date: Available online 26 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Kun Harismah, Narjes Hajali, Hasan Zandi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 28, 2021 Category: Chemistry Source Type: research
Rovibrational properties of the A1Π – X1Σ+ system of the AlCl radical
Publication date: Available online 27 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Jinping Zhang, Hui Li, Yanqing Ma (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 28, 2021 Category: Chemistry Source Type: research
First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2
Publication date: Available online 26 May 2021Source: Computational and Theoretical ChemistryAuthor(s): M. Tang, Z.C. Rong, F.X. Li, J.H. Yi, J. Eckert, Y.C. Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 26, 2021 Category: Chemistry Source Type: research
Tris-iso-propyl-sily-ethynyl Anthracene Based Small Molecules for Organic Solar Cells with efficient Photovoltaic Parameters
Publication date: Available online 26 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Kiran Qamar Kayani, Umer Yaqoob, Sobia Jabeen, Saleem Iqbal, Muhammad Yaseen, Muhammad Khalid, Muhammed Salim Akhter, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 26, 2021 Category: Chemistry Source Type: research
Radical-Scavenging Activity Characterization of a Series of Synthetic 3-Phenylcoumarins
Publication date: Available online 26 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Veronika Karadjova, Maria Vakarelska-Popovska, Zhivko Velkov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 26, 2021 Category: Chemistry Source Type: research
Transition properties of the X1Σ+, I1Σ–, A1Π, D1Δ, B1Σ+, and a3Π states of carbon monoxide
Publication date: Available online 25 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Meng Zhang, Deheng Shi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 25, 2021 Category: Chemistry Source Type: research
Illustration of potential energy surface from DFT calculation along with Fuzzy logic modelling for optimization of N-acetylglycine
Publication date: Available online 21 May 2021Source: Computational and Theoretical ChemistryAuthor(s): N. Kanagathara, R. Nanmaran (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 22, 2021 Category: Chemistry Source Type: research
Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions
Publication date: Available online 18 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Fufang Wang, Zhubin Hu, Xue-Bin Wang, Zhenrong Sun, Haitao Sun (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 19, 2021 Category: Chemistry Source Type: research
Theoretical study on the Flash vacuum Gas-phase pyrolysis Reaction Mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous
Publication date: Available online 18 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Sebastián A. Cuesta, Edgar A. Márquez, Marcos A. Loroño, J.L.Paz, José R. Mora (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 19, 2021 Category: Chemistry Source Type: research
Adsorption of adrucil on [La-CTF-0]3+ system for drug delivery by density functional theory
Publication date: Available online 18 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Marisol Ibarra-Rodríguez, Mario Sánchez (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 19, 2021 Category: Chemistry Source Type: research
DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene
Publication date: Available online 18 May 2021Source: Computational and Theoretical ChemistryAuthor(s): D. Fouejio, R.A. Yossa Kamsi, Y. Tadjouteu Assatse, G.W. Ejuh, J.M.B Ndjaka (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 19, 2021 Category: Chemistry Source Type: research
DFT, NBO, HOMO-LUMO, NCI, Stability, Fukui Function and Hole – Electron analyses of Tolcapone
Publication date: Available online 18 May 2021Source: Computational and Theoretical ChemistryAuthor(s): I. Antony Danish, J. Jebasingh Kores, T. Sasitha, J. Winfred Jebaraj (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 19, 2021 Category: Chemistry Source Type: research
Potential application of BC3 nanotubes as a gamma-hydroxybutyric acid drug sensor: A DFT study
Publication date: Available online 17 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Xiaolin Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 19, 2021 Category: Chemistry Source Type: research
Ab Initio Study of Graphitic-N and Pyridinic-N Doped Graphene for Catalytic Oxygen Reduction Reactions
Publication date: Available online 13 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Han Wu, Patrick H.-L. Sit (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 13, 2021 Category: Chemistry Source Type: research
Composition optimization for Al-Zn-Mg-Cu alloys based on thermodynamics and first-principles calculations
Publication date: Available online 13 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Chao Zhang, Yangjie Wan, Wenjun Zou, Xin Shang, Yingbo Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 13, 2021 Category: Chemistry Source Type: research
