Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms Takeshi NoroMasahiro SekiyaToshikatsu Koga Regular Article 02 April 2013 Article: 1363
A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion Mikhail V. VenerIlya G. ShenderovichAlexey A. Rykounov Regular Article 02 April 2013 Article: 1361
Theory predicts triplet ground-state carbene containing the N-heterocyclic carbenic unit Ming-Der SuChung-Ching Chuang Regular Article 26 March 2013 Article: 1360
In silico studies toward the recognition of fluoride ion by novel bicyclic diborane receptors and tuning through remote substituent effects Manoj K. KesharwaniDebashis SahuBishwajit Ganguly Regular Article 02 April 2013 Article: 1358
A density functional theory study for the role of end groups on the antioxidative potency of carotenoids Fu-Xing LiaoChing-Han Hu Regular Article 22 March 2013 Article: 1357
Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation Bellie Sundaram KrishnamoorthySamia KahlalJean-François Halet Regular Article 24 March 2013 Article: 1356
Insight into reaction mechanism and product formation a C8-purine radical in RNA: a theoretical perspective Cai QiFang Chao LiuRu Bo Zhang Regular Article 21 March 2013 Article: 1355
Misfolding of a polyalanine variant due to lack of electrostatic polarization effects Tiedong SunCaiyi WeiDawei Zhang Regular Article 13 March 2013 Article: 1354
Organometallic copper I, II or III species in an intramolecular dechlorination reaction Albert PoaterLuigi Cavallo Regular Article 15 March 2013 Article: 1353
Density functional theory study on the electronic and optical properties of three crystalline phases of BiVO4 Kaining DingBin ChenYongfan Zhang Regular Article 13 March 2013 Article: 1352