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.Revisited the mechanism of cobalt(III) catalyzed cyanation of arenes and heteroarenes: A DFT study
Publication date: Available online 12 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Poulami Pal, Sonjoy Mondal, Arpita Chatterjee, Rohini Saha, Kuheli Chakrabarty, Gourab Kanti Das (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 13, 2021 Category: Chemistry Source Type: research
A Computational Study on the Formations of Formamide Analogues: Interesting Chemistry by Silicon Analogues
Publication date: Available online 12 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Nagasuneetha Darla, Divya Pant, Sanyasi Sitha (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 13, 2021 Category: Chemistry Source Type: research
Conversion of Methane to Methanol on C-Doped Boron Nitride: A DFT Study
Publication date: Available online 12 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Aykan Akça (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 13, 2021 Category: Chemistry Source Type: research
Editorial Board
Publication date: June 2021Source: Computational and Theoretical Chemistry, Volume 1200Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 13, 2021 Category: Chemistry Source Type: research
DFT study of iminodiacetic acid functionalised polyaniline copolymer interaction with heavy metal ions through binding energy, stability constant and charge transfer calculations
Publication date: Available online 8 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Ashwini N Mallya, Siddhartha Panda (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 9, 2021 Category: Chemistry Source Type: research
Investigation of Structures, QTAIM, RDG, ADMET, and Docking properties of SASC Compound using Experimental and Theoretical Approach
Publication date: Available online 8 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Natte Kavitha, Munagala Alivelu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 9, 2021 Category: Chemistry Source Type: research
Mechanism and kinetic study for the reaction of allyl cyanide with Cl atom in the presence of O2
Publication date: Available online 8 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Benni Du, Weichao Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 9, 2021 Category: Chemistry Source Type: research
Amide imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using density functional theory
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): Maryam Amra Jordaan, Oluwakemi Ebenezer, Khethiwe Mthiyane, Nkululeko Damoyi, Michael Shapi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 9, 2021 Category: Chemistry Source Type: research
Corrigendum to “A novel interpretation of min-max theorem and principle in relativistic quantum chemistry” [Comput. Theoret. Chem. 1198 (2021) 113167]
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): Sambhu N. Datta (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 9, 2021 Category: Chemistry Source Type: research
The influence of monomer deformation on triel and tetrel bonds between TrR3/TR4 (Tr = Al, Ga, In; T = Si, Ge, Sn) and N-base (N-base = HCN, NH3, CN−)
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): Xiaoting Wang, Bin Li, Yuchun Li, Hui Wang, Yuxiang Ni, Hongyan Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 7, 2021 Category: Chemistry Source Type: research
Using topological analysis of the electron density to study a geometry-electronic structure relationship in M (d5-10) … O and E … O (E= Se,Te) compounds
Publication date: Available online 4 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Nahum Ramirez Pineda, Paulo C. Piquini (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 4, 2021 Category: Chemistry Source Type: research
Photoabsorption Spectra of Helicenes
Publication date: Available online 1 May 2021Source: Computational and Theoretical ChemistryAuthor(s): Javier Carmona-Espíndola (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 3, 2021 Category: Chemistry Source Type: research
Molecular Engineering of Thienothiophene or Dithienopyrrole-based π-Spacers for Dye-Sensitized Solar Cells (DSSCs) with D-π-A Architecture: A DFT/TD-DFT Study
Publication date: Available online 30 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Kübra Sarikavak, Gülbin Kurtay, Fatma Sevin, Mustafa Güllü (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 1, 2021 Category: Chemistry Source Type: research
Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): Amtul Musawwir, Afifa Farhat, Rasheed Ahmad Khera, Ali Raza Ayub, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - May 1, 2021 Category: Chemistry Source Type: research
SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?
Publication date: Available online 30 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Takuma Otomo, Haruya Suzuki, Ryusei Iida, Toshiyuki Takayanagi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 30, 2021 Category: Chemistry Source Type: research
