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 Multi-functional Spintronic Device Based on 1,4,5,8-Naphthalenetetracarboxylic Diimide
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Weili Ma, Wenjing Wang, Yucheng Huang, Tao Zhou, Sufan Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 2, 2021 Category: Chemistry Source Type: research
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): A. Fazilath Basha, F. Liakath Ali Khan, S. Muthu, M. Raja (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 2, 2021 Category: Chemistry Source Type: research
Diradical Character of the Bond Breaking in the Reaction of Br2 with Benzene: Reliable Barriers Using the CR-CC(2,3) Method
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Josefredo R. Pliego (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 2, 2021 Category: Chemistry Source Type: research
An accurate prediction of oxidation potential for a series of phenylthiophene derivatives
Publication date: Available online 2 February 2021Source: Computational and Theoretical ChemistryAuthor(s): Fatemeh Kordnezhad, Hossein Nikoofard (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - February 2, 2021 Category: Chemistry Source Type: research
Antiferromagnetic semiconductor in porous boron nitride (B6N6) sheet: First-principles investigation
Publication date: March 2021Source: Computational and Theoretical Chemistry, Volume 1197Author(s): Yusuf Zuntu Abdullahi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 31, 2021 Category: Chemistry Source Type: research
A Novel Interpretation of Min-Max Theorem and Principle in Relativistic Quantum Chemistry
Publication date: Available online 22 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Sambhu N. Datta (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 24, 2021 Category: Chemistry Source Type: research
Theoretical Characterization of Photoactive Molecular Systems Based on BODIPY-Derivatives for the Design of Organic Solar Cells
Publication date: Available online 21 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Duvalier Madrid-Úsuga, Ana G. Mora-León, Andrea M. Cabrera-Espinoza, Braulio Insuasty, Alejandro Ortiz (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 23, 2021 Category: Chemistry Source Type: research
A DFT study on the electronic detection of mercaptopurine drug by boron carbide nanosheets
Publication date: Available online 21 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Akbar Hassanpour, Saeideh Ebrahimiasl, Leila Youseftabar-Miri, Abdolghaffar Ebadi, Sheida Ahmadi, Majid Eslami (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 23, 2021 Category: Chemistry Source Type: research
The effects of substituents on the reductive elimination of difluoromethylated hydrazones from small bite-angle PdII molecular catalyst: a DFT study
Publication date: Available online 19 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Abdulilah Dawoud Bani-Yaseen, Rahma Sarayrah, Fania Nabilla (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 20, 2021 Category: Chemistry Source Type: research
Adsorption and separation of Hexane isomers in Metal-Organic Frameworks (MOFs): A computational study
Publication date: Available online 19 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Xiuqin Dong, Qi Fan, Wenzhe Hao, Yifei Chen (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 20, 2021 Category: Chemistry Source Type: research
Computational studies on the Carboni-Lindsey reaction
Publication date: Available online 20 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Simon Klingler, Jason P. Holland (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 20, 2021 Category: Chemistry Source Type: research
Sensing properties of Al- and Si-doped HBC nanostructures toward Gamma-butyrolactone drug: A density functional theory study
Publication date: Available online 20 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Akbar Hassanpour, Sheida Ahmadi, Parvaneh Delir Kheirollahi Nezhad, Abdolghaffar Ebadi, Mohammad Reza Jalali Sarvestani, Saeideh Ebrahimiasl (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 20, 2021 Category: Chemistry Source Type: research
Editorial Board
Publication date: February 2021Source: Computational and Theoretical Chemistry, Volume 1196Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 20, 2021 Category: Chemistry Source Type: research
A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV–vis spectra
Publication date: March 2021Source: Computational and Theoretical Chemistry, Volume 1197Author(s): Luis O. de Araujo, Alfredo L. Neto, Lucas Scalon, Paula C. Rodrigues, João B. Floriano, C. Moyses Araujo, Cleber F.N. Marchiori, Rafael C. Barreto (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 20, 2021 Category: Chemistry Source Type: research
A theoretical study of poly(p-phenylenes) and their cyclodextrin-based insulated molecular wires
Publication date: Available online 13 January 2021Source: Computational and Theoretical ChemistryAuthor(s): Paulo Henrique S. Paulino, Camilla F. Silva, Wagner B. De Almeida, Luciana Guimarães, Clebio S. Nascimento Jr. (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 14, 2021 Category: Chemistry Source Type: research
