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.

The DFT study on pentannulation reaction of tungsten Fischer carbene complexes
Publication date: February 2021Source: Computational and Theoretical Chemistry, Volume 1196Author(s): Mirana C. Angel, Victor L. Prutyanov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 31, 2020 Category: Chemistry Source Type: research

Hydrogen bonded complexes of rhodanine with H2X/CH3XH (X = O, S, Se)
Publication date: February 2021Source: Computational and Theoretical Chemistry, Volume 1196Author(s): Mridula Guin, Kamal Rautela, R.A. Roopa, C.S. Shantharam, S. Begam Elavarasi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 31, 2020 Category: Chemistry Source Type: research

Ab initio calculations on the ground and excited electronic states of AsI molecule including spin-orbit coupling
Publication date: Available online 28 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Huagang Xiao, Shikui Dong, Jun Zhu, Tao Gao (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 29, 2020 Category: Chemistry Source Type: research

Synthesis in combination with Biological and Computational evaluations of Selenium-N-Heterocyclic Carbene compounds
Publication date: Available online 28 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Nida Iqbal, Munazzah Yaqoob, Mehwish Javed, Mahvish Abbasi, Javed Iqbal, Muhammad Adnan Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 29, 2020 Category: Chemistry Source Type: research

Atmospheric oxidation chemistry of hexafluoroisobutylene initiated by OH radical: kinetics and mechanism
Publication date: Available online 29 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Yan Liu, Wenliang Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 29, 2020 Category: Chemistry Source Type: research

Theoretical exploration on phosphorescent Pt(II) complexes with 2,2′-bipyridine ligand: Influence of isotope effect and ligand modification on OLED quantum yield
Publication date: February 2021Source: Computational and Theoretical Chemistry, Volume 1196Author(s): Yu-Hui Wu, De-Ming Han, Tian Sun, Jiang-Cheng Jing (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 29, 2020 Category: Chemistry Source Type: research

Editorial Board
Publication date: January 2021Source: Computational and Theoretical Chemistry, Volume 1195Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 26, 2020 Category: Chemistry Source Type: research

Hydrogen bonded complexes of Rhodanine with H2X/CH3XH (X=O, S, Se)
Publication date: Available online 22 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Mridula Guin, Kamal Rautela, R.A. Roopa, C.S. Shantharam, S. Begam Elavarasi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 23, 2020 Category: Chemistry Source Type: research

Revealing new non-covalent interactions in polymorphs and hydrates of Acyclovir: Hirshfeld surface analysis, NCI plots and energetic calculations
Publication date: Available online 21 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Juan J. Piña, Diego M. Gil, Hiram Pérez (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 22, 2020 Category: Chemistry Source Type: research

Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook
Publication date: February 2021Source: Computational and Theoretical Chemistry, Volume 1196Author(s): M.S. Jyothi, V. Nagarajan, R. Chandiramouli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 22, 2020 Category: Chemistry Source Type: research

Analyzing the interaction energy between dopaminergic agents and DRD2: is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?
Publication date: Available online 17 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Guillermo Goode-Romero, Laura Dominguez, Rubicelia Vargas, Ilich A. Ibarra, Ana Martínez (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 18, 2020 Category: Chemistry Source Type: research

Thermodynamic Properties and Bound State Solutions of Schrodinger Equation With Mobius Square Plus Screened-Kratzer Potential Using Nikiforov-Uvarov Method
Publication date: Available online 17 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Ituen B. Okon, Oyebola O. Popoola, E. Omugbe, Akaninyene D. Antia, Cecilia N. Isonguyo, Eno.E. Ituen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 18, 2020 Category: Chemistry Source Type: research

Structural, Electronic, Vibrational and Optical Properties of All 23 Isolated-Pentagon Rule Isomers of C58N2 Azafullerene; A DFT Study
Publication date: Available online 14 December 2020Source: Computational and Theoretical ChemistryAuthor(s): A-Reza Nekoei, Zahra Hamzavi Hamzekhani (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 15, 2020 Category: Chemistry Source Type: research

Theoretical Exploration on Phosphorescent Pt(II) Complexes with 2,2'-bipyridine Ligand: Influence of Isotope Effect and Ligand Modification on OLED Quantum Yield
Publication date: Available online 15 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Yu-Hui Wu, De-Ming Han, Tian Sun, Jiang-Cheng Jing (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 15, 2020 Category: Chemistry Source Type: research

Understanding d-orbital participation in alkaline earth metal complexes
Publication date: Available online 15 December 2020Source: Computational and Theoretical ChemistryAuthor(s): Haotian Chen, Zhaoming Fu, Hongsheng Zhai, Xiao-Tian Guo (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - December 15, 2020 Category: Chemistry Source Type: research