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.First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): J. Princy Maria, V. Nagarajan, R. Chandiramouli (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 30, 2021 Category: Chemistry Source Type: research
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): Sadegh Kaviani, Siyamak Shahab, Masoome Sheikhi, Vladimir Potkin, Hongwei Zhou (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 30, 2021 Category: Chemistry Source Type: research
Theoretical studies on the products formed by cerium atom reacting with XF3 (X = N, P and As)
Publication date: July 2021Source: Computational and Theoretical Chemistry, Volume 1201Author(s): Zhengguo Huang, Shanshan Du, Yajie Guo, Lanna Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 29, 2021 Category: Chemistry Source Type: research
A Comprehensive Spectroscopic Study of Urocanic Acid: OVGF and EOM-CCSD Approaches
Publication date: Available online 27 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Fatemeh Abyar, Igor Novak (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 28, 2021 Category: Chemistry Source Type: research
Graphite-Supported Single Copper Catalyst for Electrochemical CO2 Reduction: A First-Principles Approach
Publication date: Available online 28 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Chang-Mi Lee, Thillai Govindaraja Senthamaraikannan, Dong Yun Shin, Jeong An Kwon, Dong-Hee Lim (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 28, 2021 Category: Chemistry Source Type: research
Pd-decorated GaN monolayer as a promising scavenger for SO2 and SOF2 in SF6 insulation equipment: A first-principles study
Publication date: Available online 28 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Pengfei Jia, Siqi Qiao, Yu Wang, Yun Liu (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 28, 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: Available online 24 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Maryam Amra Jordaan, Oluwakemi Ebenezer, Khethiwe Mthiyane, Nkululeko Damoyi, Michael Shapi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 25, 2021 Category: Chemistry Source Type: research
Theoretical investigation of impact sensitivity of nitrogen rich energetic salts
Publication date: Available online 24 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Gayani N. Pallewela, Ryan P.A. Bettens (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 24, 2021 Category: Chemistry Source Type: research
Computational study (MM and DFT) on the conformations of some aromatic crown ether rotaxane macrocycles
Publication date: Available online 24 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Petko Ivanov (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 24, 2021 Category: Chemistry Source Type: research
Editorial Board
Publication date: May 2021Source: Computational and Theoretical Chemistry, Volume 1199Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 24, 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: Available online 23 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Amtul Musawwir, Afifa Farhat, Rasheed Ahmad Khera, Ali Raza Ayub, Javed Iqbal (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 23, 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: Available online 23 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Xiaoting Wang, Bin Li, Yuchun Li, Hui Wang, Yuxiang Ni, Hongyan Wang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 23, 2021 Category: Chemistry Source Type: research
Ab Inito exploration of Nanocars as potential corrosion inhibitors
Publication date: Available online 20 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Avni Berisha (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 21, 2021 Category: Chemistry Source Type: research
Theoretical investigation of chemical functionalization BxCyNz (x = z = 1, y = 2) nanotube with pralines amino acid
Publication date: June 2021Source: Computational and Theoretical Chemistry, Volume 1200Author(s): Xiaoqing Xu, Weiqi Wang, Jia Luo, Ali Mohamadi (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 19, 2021 Category: Chemistry Source Type: research
Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics
Publication date: Available online 15 April 2021Source: Computational and Theoretical ChemistryAuthor(s): Guo Li, Peng Hu, Wen Luo, Jianzhu Zhang, Huahua Yu, Faliang Chen, Feizhou Zhang (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - April 17, 2021 Category: Chemistry Source Type: research
