Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics Bing GuVitaly RassolovSophya Garashchuk Regular Article 15 November 2016 Article: 267
Mechanistic aspects of the activation of C–H bond in C2H6 by Th atom: bonding analysis and reaction coefficients Qingqing WangPeng LiBingyun Ao Regular Article 14 November 2016 Article: 266
Theoretical investigation on two different mechanisms of fulleropyrrolidine formation Noura KhemiriSabri MessaoudiHenry Chermette Regular Article 12 November 2016 Article: 265
Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule Franco EgidiFabio TraniWanda Andreoni Regular Article 12 November 2016 Article: 264
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies Javier CerezoAlessio PetroneNadia Rega Regular Article 08 November 2016 Article: 263
Phosphodiester hydrolysis computed for cluster models of enzymatic active sites Hossein BatebiPetra Imhof Regular Article 07 November 2016 Article: 262
Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit F. N. N. PansiniA. C. NetoA. J. C. Varandas Regular Article 04 November 2016 Article: 261
A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems Cristina TrujilloViola PrevitaliIsabel Rozas Regular Article 04 November 2016 Article: 260
Global reaction route mapping of water-catalysed gas phase oxidation of glyoxylic acid with hydroxyl radical Gurpreet KaurVikas Regular Article 04 November 2016 Article: 259
Study on the structures and properties of praseodymium-doped silicon clusters PrSi n (n = 3–9) and their anions with density functional schemes Yutong FengJucai YangYuming Liu Regular Article 02 November 2016 Article: 258
Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes Michael FischerFelix O. EversAdam Olejniczak Regular Article 01 November 2016 Article: 257
Smooth models for the Coulomb potential Cristina E. González-EspinozaPaul W. AyersAndreas Savin Regular Article 31 October 2016 Article: 256
Functional constructions with specified functional derivatives K. FinzelPaul W. Ayers Regular Article 28 October 2016 Article: 255
A priori predictions of molecular density by EFP2-MD Manik Kumer GhoshSoo Gyeong ChoCheol Ho Choi Regular Article 27 October 2016 Article: 254
