Chemical bonding in the hexamethylbenzene–SO2+ dication Lisa PecherSudip PanGernot Frenking Regular Article 23 March 2019 Article: 47
Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite Francisco ColmeneroJoaquín CobosVicente Timón Regular Article 21 March 2019 Article: 46
Theoretical investigations on mechanisms and kinetics of OH + (CH3)2NNH2 reaction in the atmosphere Yizhen TangChenggang LuZhihao Fu Regular Article 20 March 2019 Article: 45
The “|Δμ| big is good” rule, the maximum hardness, and minimum electrophilicity principles Ramón Alain Miranda-QuintanaPaul W. Ayers Regular Article 19 March 2019 Article: 44
Quantitative and qualitative analyses of intermolecular interactions in neutral/deprotonated aspirin@β-CD inclusion complexes: QTAIM and NBO analyses Belgacem BezzinaRayenne DjemilNadjia Bensouilah Regular Article 14 March 2019 Article: 43
A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals Michael BöckersRobert FrankeVolker Staemmler Regular Article 14 March 2019 Article: 42
Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute–solvent bands Julie StendevadJacob KongstedCasper Steinmann Regular Article 13 March 2019 Article: 41
Atomic basis functions for molecular electronic structure calculations Dimitri N. Laikov Regular Article 12 March 2019 Article: 40
Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide Yang TuJing-Bo WangXiang-Yuan Li Regular Article 09 March 2019 Article: 39
Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review Ruirui WangJunjie ChenJingyu Ran Regular Article 08 March 2019 Article: 38
DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots F. Montejo-AlvaroJ. OlivaA. I. Mtz-Enriquez Regular Article 07 March 2019 Article: 37
DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil Claude PouchanSandrine ThicoipeMarco De La Pierre Regular Article 07 March 2019 Article: 36
i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors José P. Cerón-CarrascoDenis Jacquemin Regular Article 05 February 2019 Article: 35
Trajectory-guided sampling for molecular dynamics simulation Guohua Tao Regular Article 05 February 2019 Article: 34