Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes Jianhui ZhangYanli LengHongmei Mu Research 03 November 2022 Article: 76
In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid Subhra DasSwapan SinhaSantanab Giri Research 29 October 2022 Article: 75
Theoretical investigation on interface interaction and properties of 3-nitro-1,2,4-triazol-5-one (NTO)/fluoropolymer polymer-bonded explosives (PBXs) Ying HuangQianjin GuoYahong Chen Research 28 October 2022 Article: 74
Studies on the structural and electronic characteristics of alkaline-earth metal Mgn+1 and BaMgn (n = 2–10) clusters and their anions Song Guo XiYan Fei HuWei Lin Regular Article 27 October 2022 Article: 73
First principle investigation of new dithienosilole-based dyes for DSSCs: effects of auxiliary acceptor groups Manal GoudjilDjaffar KheffacheMaammar Rekis Research 25 October 2022 Article: 72
Ranking the energy minima of the 20 natural amino acids using conceptual tools Chunying RongFarnaz Heidar-ZadehPaul W. Ayers Regular Article 25 October 2022 Article: 71
A theoretical study on aza-Michael additions Aël CadorGuillaume HoffmannLaurent Joubert Regular Article 22 October 2022 Article: 70
Calculation of infrared spectra for adsorbed molecules from the dipole autocorrelation function Luiza Buimaga-IarincaCristian Morari Regular Article 21 October 2022 Article: 69
On the origin and nature of internal methyl rotation barriers: an information-theoretic approach study Kedi WangXin HeDongbo Zhao Regular Article 21 October 2022 Article: 68
Dicationic ionic liquids (DILs) based on the phenyl and perfluoro-phenyl π-spacer-linked triazolium cations: a quantum chemical comparative study Behzad KhaliliSoheil HeydariKhatereh Ghauri Regular Article 20 October 2022 Article: 67
Theoretical kinetics studies on the temperature and pressure dependence of the reaction of ammonia with the Criegee intermediate CH2OO Afsaneh NazariVahid Saheb Regular Article 19 October 2022 Article: 66
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures Michel RératJean-Claude RayezSylvain Picaud Research 17 October 2022 Article: 65
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface Claude PouchanAlain DargelosPanaghiotis Karamanis Regular Article 14 October 2022 Article: 64
Theoretical study of the side reactions of ethanol-to-butadiene conversion on MgO catalyst: formation of diethyl ether, ethyl acetal, 1,3-butanediol, methyl ethyl ketone, n-butanol, butanal, and acetone Megumi KayanumaYu ShinkeYoong-Kee Choe Research 14 October 2022 Article: 63
Hydrolysis of an organophosphorus pesticide: a computational reaction study on triazophos Rong ChenXiaoling LuoGuoming Liang Research 11 October 2022 Article: 62
Natural dihydroisobenzofuran derivatives as a template for promising radical scavengers: theoretical insights into structure–activity relationships, thermochemistry and kinetics Maciej SpiegelZbigniew Sroka Research Open access 10 October 2022 Article: 61
Coherent spin transport in a lanthanide-binding protein Yukihito Matsuura Regular Article 08 October 2022 Article: 60
Theoretical probing into complexation of Si-5LIO-1-Cm-3,2-HOPO with Uranyl Yao LuYang XiaoChang-Ming Nie Regular Article 03 October 2022 Article: 59
