Ab initio investigation of cationic water cluster (H2O) 13 + via particle swarm optimization algorithm Yi-Ming WenShuai-Kang ZhangYan Cheng Regular Article 01 June 2019 Article: 83
A partition function for atoms and bonds in molecules Ibrahim E. AwadRaymond A. Poirier Regular Article 31 May 2019 Article: 82
Unexpected molecular mechanism of trimethylsilyl bromide elimination from 2-(trimethylsilyloxy)-3-bromo-3-methyl-isoxazolidines Agnieszka Kącka-ZychRadomir Jasiński Regular Article Open access 31 May 2019 Article: 81
Prediction of aqueous solubility by treatment of COSMO-RS data with empirical solubility equations: the roles of global orbital cut-off and COSMO solvent radius Olaide O. WahabLukman O. OlasunkanmiPenny P. Govender Regular Article 28 May 2019 Article: 80
The density response kernel, the Fukui function, and other response functions from the Kohn–Sham orbitals Andrés Cedillo Regular Article 28 May 2019 Article: 79
Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors Norma Flores-HolguínJuan FrauDaniel Glossman-Mitnik Regular Article 28 May 2019 Article: 78
A theoretical research on intersystem crossing, radiative and nonradiative rates of cyclometalated platinum(II) complexes Baozhu YangShuang HuangShiping Luo Regular Article 27 May 2019 Article: 77
New insights into Fe–H\(_{2}\) and Fe–H\(^{-}\) bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study Małgorzata Z. MakośMarek FreindorfElfi Kraka Regular Article 24 May 2019 Article: 76
Microsolvation of lithium–phosphorus double helix: a DFT study Gourhari JanaRuchi JhaPratim Kumar Chattaraj Regular Article 20 May 2019 Article: 75
