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.
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