Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells Usama MubasharAfifa FarhatJaved Iqbal Original Paper 01 July 2021 Article: 216
The catalytic activity of PtnCum (n = 1–3, m = 0–2) clusters for methanol dehydrogenation to CO Qing-Yun WangChun-Yan WangShou-Bo Li Original Paper 01 July 2021 Article: 215
Theory for designing mechanically stable single- and double-walled SiGe nanopeapods Alireza AlbooyehAli DadrasiMohammad Reza Saeb Original Paper 01 July 2021 Article: 214
Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study Muhammad TayyabAkhtar HussainQurat ul Ain Asif Original Paper 01 July 2021 Article: 213
Assessment of a numeric variational method for the solution of confined multielectron atoms Guilherme de Souza Tavares de MoraisRogério Custodio Original Paper 30 June 2021 Article: 212
Insights on a new sulfonamide chalcone with potential antineoplastic application Patricia R. S. WenceslauRenata L. G. de PaulaHamilton B. Napolitano Original Paper 26 June 2021 Article: 211
Tracing the acid-base catalytic properties of MON2O mixed oxides (M = Be, Mg, Ca; N = Li, Na, K) by theoretical calculations Dawid FaronPiotr SkurskiIwona Anusiewicz Original Paper Open access 26 June 2021 Article: 210
A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons Rahul SureshV S AnithaaVijayakumar Subramaniam Original Paper 25 June 2021 Article: 209
Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations Shide Hu Original Paper 25 June 2021 Article: 208
Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations B. G. A. BritoE. L. VerdeL. Cândido Original Paper 25 June 2021 Article: 207
Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2 Sajjad AhmadYasir WaheedSaba Ismail Original Paper 24 June 2021 Article: 206
The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole Wen-Jin ZhangXin YeYun Wei Original Paper 23 June 2021 Article: 205
Theoretical studies of novel high energy density materials based on oxadiazoles Wenxin XiaRenfa ZhangJuncheng Jiang Original Paper 18 June 2021 Article: 204
Theoretical study on charge distribution in cetylpyridinium cationic surfactant Maksym FizerOksana Fizer Original Paper 16 June 2021 Article: 203
The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies Yanni LeiXiaobin ZhangTao Deng Original Paper 14 June 2021 Article: 202
Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation Mina GhiasiParisa ZeinaliMansour Zahedi Original Paper 14 June 2021 Article: 201
A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals Caroline Rosemyya KwawuAlbert Aniagyei Review 12 June 2021 Article: 200
Modeling the hydroxylation of estragole via human liver cytochrome P450 Rolly YadavNidhi AwasthiDevesh Kumar Original Paper 11 June 2021 Article: 199
Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study Markus DoerrAlexander RomeroMartha C. Daza Original Paper 11 June 2021 Article: 198
Theoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study Ali BarhoumiMohammed El IdrissiAbdeslam El Hajbi Review 11 June 2021 Article: 197
Photoinduced phenomena in water solution of melamine explaining the photostability of the compound Vassil B. Delchev Original Paper 09 June 2021 Article: 196
Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel Guocai TianKaitao Yuan Original Paper 03 June 2021 Article: 195