Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons Rebecca J. ChadwickKatherine WickhamNicholas A. Besley Regular Article Open access 25 November 2020 Article: 185
Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study Iogann TolbatovCecilia ColettiNazzareno Re Regular Article Open access 24 November 2020 Article: 184
Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study Manas GharaPratim Kumar Chattaraj Regular Article 24 November 2020 Article: 183
Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface M. Garcia-ChamorroJ. C. CorchadoJ. Espinosa-Garcia Regular Article 23 November 2020 Article: 182
Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol Xiang LiYuanyuan GuoDapeng Yang Regular Article 22 November 2020 Article: 181
Computational study of noncovalent interactions within the various complexes of para aminosalicylic acid and Cr2+, Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+ cations: exploration of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond Fahimeh AlirezapourAzadeh Khanmohammadi Regular Article 21 November 2020 Article: 180
Comparison of DAFH and FALDI-like approaches David L. CooperJurgens H. de LangeRobert Ponec Regular Article Open access 21 November 2020 Article: 179
The eigenvalue problem of one-dimensional Dirac operator Jacek KarwowskiArtur IshkhanyanAndrzej Poszwa Regular Article Open access 21 November 2020 Article: 178
Many-electron theory based on a similarity transformation and a condensate reference system Alexander Quandt Regular Article 20 November 2020 Article: 177
QSAR modeling of PET imaging agents for the diagnosis of Parkinson’s disease targeting dopamine receptor Priyanka DeKunal Roy Regular Article 17 November 2020 Article: 176
Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study Duraikannu GajalakshmiVenkatachalam Tamilmani Regular Article 12 November 2020 Article: 175
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations Dennis F. DinuMaren PodewitzKlaus R. Liedl Regular Article Open access 09 November 2020 Article: 174