Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups Bruno Hori BarbozaOrisson Ponce GomesAugusto Batagin-Neto Original Paper 07 January 2021 Article: 17
Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation B. GassoumiF. E. Ben MohamedR. Ben. Chaabane Original Paper 06 January 2021 Article: 16
Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study Peyman AghdasiShayesteh YousefiReza Ansari Original Paper 06 January 2021 Article: 15
Investigation of Alpinia calcarata constituent interactions with molecular targets of rheumatoid arthritis: docking, molecular dynamics, and network approach Thamizharasi ErusappanSree Karani KondapuramMohane Selvaraj Coumar Original Paper 05 January 2021 Article: 14
Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations Carolina E. GalvezMariana RochaDiego M. Gil Original Paper 05 January 2021 Article: 13
Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level Rao Aqil ShehzadShabbir MuhammadMuhammad Khalid Original Paper 05 January 2021 Article: 12
Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach Narinder KumarPawan SinghDevesh Kumar Original Paper 05 January 2021 Article: 11
Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approaches P. Chandra SekarD. Meshach PaulR. Rajasekaran Original Paper 03 January 2021 Article: 10
Role of the base Cs2CO3 on the palladium-catalyzed intramolecular cyclization of two bromoindole derivatives to yield paullone-type products Carlos A. VelásquezAna E. TorresFernando Colmenares Original Paper 03 January 2021 Article: 9
Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive Yiwei ZhangRuijun GouYahong Chen Original Paper 03 January 2021 Article: 8
Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations Yasemin O. CiftciMeryem Evecenİrem O. Alp Original Paper 03 January 2021 Article: 7
The conversion of l-lysine into l-β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study Phan Thi ThuyNinh The Son Original Paper 03 January 2021 Article: 6
Theoretical and experimental study of guar gum sulfation Aleksandr S. KazachenkoFeride AkmanValentina S. Borovkova Original Paper 02 January 2021 Article: 5
A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field Fu-de RenWen-jing ShiLi Gao Original Paper 02 January 2021 Article: 4
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug Valentina MinaevaBoris MinaevVyacheslav Pasychnik Original Paper 02 January 2021 Article: 3
Gaseous complex hydrides NaMH4 and Na2MH5 (M = B, Al) as hydrogen storage materials: a quantum chemical study Melkizedeck H. TsereTatiana P. PogrebnayaAlexander M. Pogrebnoi Original Paper 17 December 2020 Article: 2
An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds Madhu SarwanFaisal Shareef M.Sadhna Singh Original Paper 09 December 2020 Article: 1