Article history: Received 19 September 2013 In final form 23 October 2013 Available online 9 November 2013 Density functional theory methods with the B3LYP functional have been used to letter the acidity of carboxyl, O-sulfo and N-sulfo groups in six basic monomeric structural units of heparin (1-OMe DUA-2S, 1OMe GlcN-S6S, 1,4-DiOMe GlcA, 1,4-DiOMe GlcN-S3S6S, 1,4-DiOMe IdoA-2S, and 1,4-DiOMe G...

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential v ext(~r) for varying strength of αVee(0 ≤ α ≤ 1) where α is the strength parameter and Vee is electron-electron interaction. Using this potential we explicitly calculate the energy of their positive ion and show that the ionization-potential of these systems remains unchanged with respect t...

The response of an extended periodic system to a homogeneous field ~of wave-vector q50) cannot be obtained from a q50 time-dependent density functional theory ~TDDFT! calculation, because the RungeGross theorem does not apply. Time-dependent current–density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency li...

The present article reports a study carried out to investigate whether or not awareness of functional translation theories has any impact on the translation quality of translator trainees. 2oo Iranian undergraduate students took part in this study. They were divided into four groups -two- experimental and two control groups. After homogenizing the participants by a TOEFL test, a translation pre...

participation of workers in decision making commensurate with their functional capacity is very useful for the development of human resources which accelerates the goal attainment. participative management and its theoretical history in the west, leadership and management theories through utilization of the results of questionnair regarding the styles. of leadership, combination of personnel re...

Annotating music poses a cognitive load on listeners and this potentially interferes with the emotions being reported. One solution is to let software agents learn to make the annotator’s task easier and more efficient. Emo is a music annotation prototype that combines inputs from both human and software agents to better study human listening. A compositional theory of musical meaning provides ...

Design patterns specify generic relations among abstract design elements. In the domain of physical devices, design patterns, called generic teleological mechanisms (or GTMs), specify generic functional relations and abstract causal structure of a class of devices. We describe a functional theory of acquisition, access, and use of GTMs, but focus on their use in analogical design. In this theor...

F. G. Eich,1,2,3,* S. Kurth,4,5,3 C. R. Proetto,2,3,† S. Sharma,1,3 and E. K. U. Gross1,3 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3European Theoretical Spectroscopy Facility (ETSF) 4Nano-Bio Spectroscopy Group, Depto. de Física de Materiales, Universidad d...