A theoretical study of β-hydroxybutenyl with O2 on the HOC4H6OO· potential energy surface Yi-Wei LiMo YangXiang-Yuan Li Regular Article 28 September 2021 Article: 144
Description of covalent bond in terms of generalized charges. The bond length Anatoly M. Dolgonosov Regular Article 24 September 2021 Article: 143
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach Nasrin FarbodniaMohammad VakiliA. Reaza Nekoei Regular Article 23 September 2021 Article: 142
QM and QM/MM study on inhibition mechanism of polyphenolic compounds as non-classical inhibitors of α-human carbonic anhydrase (II) Mina GhiasiNasrin Emami GoliClaudiu T. Supuran Regular Article 22 September 2021 Article: 141
Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle Ramón Alain Miranda-QuintanaPaul W. AyersFarnaz Heidar-Zadeh Regular Article 20 September 2021 Article: 140
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory Gurjot SinghStefani GamboaMichael Roemelt Regular Article Open access 20 September 2021 Article: 139
Modeling environmental effects in two-photon circular dichroism calculations Salvatore PrioliJacob Kongsted Regular Article 14 September 2021 Article: 138
Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts2 → OgTs6: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs6 Gulzari L. MalliGino A. DiLabioMartin Siegert Regular Article 13 September 2021 Article: 137
Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study H’Linh HmŏkI. BetancourtO. Raymond Herrera Regular Article 06 September 2021 Article: 136
Ab initio study of the structural and electronic properties of Al/Mg-doped NaMO2 (M = V, Cr and Ni) for sodium-ion batteries application Guobao LiWuming Zhu Regular Article 05 September 2021 Article: 135
Kinetic insights into ethynyl radical with isobutane and neopentane Manas Ranjan DashBalaganesh MuthiahKing-Chuen Lin Regular Article 04 September 2021 Article: 134
Preface to the special collection in honor of Fernand Spiegelman Florent CalvoDennis R. Salahub Regular Article 03 September 2021 Article: 133