Stochastic theory of direct simulation Monte Carlo method Hasan KarabulutHuriye Arıman Karabulut Overview 06 March 2009 Pages: 227 - 243
Theoretical conformational study of six-membered cyclic allyl epoxides Paolo CrottiValeria Di BussoloLucilla Favero Regular Article 14 February 2009 Pages: 245 - 256
Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals Vincent TognettiPietro CortonaCarlo Adamo Regular Article 28 January 2009 Pages: 257 - 264
Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW11O39(ReNC6H5)] n− (n = 2–4) W. GuanC. G. LiuZ. M. Su Regular Article 13 February 2009 Pages: 265 - 273
Fluorinated derivatives of mer-Alq3: energy decomposition analysis, optical properties, and charge transfer study Ahmad IrfanRuihai CuiJingping Zhang Regular Article 18 January 2009 Pages: 275 - 281
Docking and molecular dynamics studies on the stereoselectivity in the enzymatic synthesis of carbohydrates Natércia F. BrásPedro A. FernandesMaria J. Ramos Regular Article 22 January 2009 Pages: 283 - 296
Bidimensionality of 8-atom clusters of Au: first principles study and comparison with Ag clusters Jorge BotanaManuel PereiroJuan Enrique Arias Regular Article 03 February 2009 Pages: 297 - 304
Cis–trans isomerization and spin multiplicity dependences on the static first hyperpolarizability for the two-alkali-metal-doped saddle[4]pyrrole compounds Zong-Jun LiZhi-Ru LiXu-Ri Huang Regular Article 11 February 2009 Pages: 305 - 311
Vibrational contributions to static linear and nonlinear optical coefficients: from two-level to two-band systems Chia-Chun ChouBih-Yaw Jin Regular Article 10 February 2009 Pages: 313 - 324
Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions Carolina EstarellasDaniel EscuderoPere M. Deyà Regular Article 10 February 2009 Pages: 325 - 332