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.Exactly solvable double-well potential in Schrödinger equation for inversion mode of phosphine molecule
Publication date: Available online 19 March 2021Source: Computational and Theoretical ChemistryAuthor(s): A.E. Sitnitsky (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 20, 2021 Category: Chemistry Source Type: research
Analysis of single and multi-wall carbon nanotubes (SWCNT/MWCNT) in the flow of Maxwell nanofluid with the impact of magnetic dipole
Publication date: Available online 19 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Varun Kumar, J.K. Madhukesh, A.M Jyothi, B.C. Prasannakumara, M. Ijaz Khan, Yu-Ming Chu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 20, 2021 Category: Chemistry Source Type: research
Entropy optimized Darcy-Forchheimer flow of Reiner-Philippoff fluid with chemical reaction
Publication date: Available online 19 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Pei-Ying Xiong, Yu-Ming Chu, M. Ijaz Khan, Sohail A. Khan, S.Z. Abbas (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 20, 2021 Category: Chemistry Source Type: research
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole
Publication date: Available online 19 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Misbah Asif, Hasnain Sajid, Faizan Ullah, Sidra Khan, Khurshid Ayub, Mazhar Amjad Gilani, Muhammad Arshad, Mohammed Salim Akhter, Tariq Mahmood (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 20, 2021 Category: Chemistry Source Type: research
Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach
Publication date: Available online 17 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Ferid Hammami, Noureddine Issaoui, Salah Nasr (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 19, 2021 Category: Chemistry Source Type: research
Structural phase diagram and bonding patterns of BxHy (x + y = 20) binary systems: A theoretical investigation
Publication date: May 2021Source: Computational and Theoretical Chemistry, Volume 1199Author(s): Chang Xu, Longjiu Cheng (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 19, 2021 Category: Chemistry Source Type: research
Flexible Ansatz for N-body Configuration Interaction
Publication date: Available online 17 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Taewon D. Kim, Ramón Alain Miranda-Quintana, Michael Richer, Paul W. Ayers (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 18, 2021 Category: Chemistry Source Type: research
Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection
Publication date: Available online 16 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Hasan Cubuk, Mehmet Ozbil, Pinar Cakir Hatir (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 16, 2021 Category: Chemistry Source Type: research
Unexpected Favourable Noncovalent Interaction between Chlorine Oxyanions (ClOx‾ ; x = 1–4) and Benzene moiety: Benchmarking DFT and SAPT Methods with respect to CCSD(T)
Publication date: Available online 16 March 2021Source: Computational and Theoretical ChemistryAuthor(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 - March 16, 2021 Category: Chemistry Source Type: research
Theoretical studies on CH4 combustion in O2/H2O atmosphere
Publication date: Available online 11 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Xu Liu, Sitong Yin, Siwei Zhao, Li Yang, Shaozeng Sun, Jiaxu Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 12, 2021 Category: Chemistry Source Type: research
On the Intrinsic Symmetries and Parameterization of Fullerenes
Publication date: Available online 10 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Li Shaoqing (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 12, 2021 Category: Chemistry Source Type: research
A theoretical study of the photophysical properties of coumarin-carbohydrazone and coumarin-thiocarbohydrazone
Publication date: Available online 10 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Yong Xia, Dan Xie, Aixiang Xu, Sha Ding, Changrong Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 12, 2021 Category: Chemistry Source Type: research
DFT study of ligand binding in the β1 adrenergic receptor
Publication date: Available online 9 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Daryna Safarian, Megan Simons, Rebecca G. Evans, Larryn Peterson, Mauricio Cafiero (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 11, 2021 Category: Chemistry Source Type: research
Quasi-RRHO Approximation and DFT Study for Understanding the Mechanism and Kinetics of Nitration Reaction of Benzonitrile with Nitronium Ion
Publication date: Available online 9 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Luis R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi, Temer S. Ahmadi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 11, 2021 Category: Chemistry Source Type: research
A quantum chemical study of excited states and thermally activated delayed fluorescence in tetracyanoquinodimethane
Publication date: Available online 9 March 2021Source: Computational and Theoretical ChemistryAuthor(s): Toshifumi Iimori (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - March 9, 2021 Category: Chemistry Source Type: research
