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One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity Vladimir I. PupyshevH. E. Montgomery Jr. Regular Article 10 November 2017 Article: 138
Impact of substitution and self-aggregation on photoelectric and charge transfer characteristics in JD21 analogues Li-Na YangZhen-Jiang Li Regular Article 09 November 2017 Article: 137
Theoretical exploration of gas-phase conformers of proton-bound non-covalent heterodimers of guanine and cytosine rare tautomers: structures and energies Jinhyun JunSang Yun Han Regular Article 08 November 2017 Article: 136
The HSAB principle from a finite-temperature grand-canonical perspective Ramón Alain Miranda-QuintanaTaewon David KimPaul W. Ayers Regular Article 08 November 2017 Article: 135
Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study Tong ZhangHao SunJingping Zhang Regular Article 07 November 2017 Article: 134
Toward a quantitative evaluation of the strength of Cp2M···η 2–borate interactions Jingwen ZhuEmilie-Laure ZinsMohammad Esmaïl Alikhani Regular Article 06 November 2017 Article: 133