Sodium and lithium ions in aerosol: thermodynamic and rayleigh light scattering properties Jagannath PalPulagam Sai TejaRanga Subramanian Regular Article 02 November 2020 Article: 173
Study on structural growth behavior and simulated photoelectron spectroscopy of Sc2Sin(0,−1) (n ≤ 8) clusters using G4(MP2) theory Jun LuQinghua LuXiaojun Li Regular Article 02 November 2020 Article: 172
Pauli energy and information-theoretic approach for evaluating dynamic and nondynamic electron correlation Mojtaba AlipourMahboubeh Khorrami Regular Article 30 October 2020 Article: 171
Application of coverage-dependent micro-kinetic study to investigate direct H2O2 synthesis mechanism on Pd(111) surface Keju SunXin SongYuanhui Xu Regular Article 23 October 2020 Article: 170
Hydrolysis versus aminolysis of a potential nerve agent tabun: a computational reaction mechanism study Debasish Mandal Regular Article 23 October 2020 Article: 169
New benzene dimers: a benchmark theoretical investigation J. McNeelyA. Yu. Rogachev Regular Article 23 October 2020 Article: 168
On the hydrogen storage performance of Cu-doped and Cu-decorated graphene quantum dots: a computational study Michal MalčekLukáš Bučinský Regular Article 22 October 2020 Article: 167
CH4–N2, NH3–N2, H2O–N2 and HF–N2 complexes: Ab initio studies and comparisons—transition to hydrogen bonding Friedrich Grein Regular Article 20 October 2020 Article: 166
A theoretical investigation on conformers of imidazolinium salts Abdelkader LadjarafiHacène MeghezziJean-François Halet Regular Article 19 October 2020 Article: 165
Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates Sara. F. de A. MoraisKleber C. MundimDaví A. C. Ferreira Regular Article 19 October 2020 Article: 164
Rotational thermodynamic parameters for symmetric-top, linear-top and spherical-top molecules: classical versus quantum approach and New analytical partition functions Victorien Hermann Haiwang DjefoulnaJean Jules FifenNejm-Eddine Jaidane Regular Article 13 October 2020 Article: 163