In this autobiographical essay I reflect on my training in linguistics and the way it affected my interpretation and development of SFL theory. In particular I am concerned to show how I tried to help SFL evolve, accumulating previous understandings into a model with additional theoretical architecture taking descriptive responsibility for a wider range of linguistic data. This evolution is ill...

In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this quantity we derive an integral equation. We further derive an integral equation for its functional deri...

The density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction of the nitromethane molecule (CH3NO2) with the Au(111) surface. The perfect Au(111) surface has been represented by a rather large cluster model, Au22, that was in turn used to extract information about the preferred adsorption geometry of the CH3NO2 species. In order to extract energetic inform...

Article history: Received 19 April 2008 Received in revised form 2 June 2008 Accepted 15 July 2008 Available online 19 July 2008 PACS: 71.15.-m 71.15.Mb 71.15.Dx

Density functional theory is applied to the study of gas-to-liquid nucleation in binary and ternary mixtures with one amphiphilic component. The theory allows the evaluation of density profiles and molecular orientation distributions in the critical nucleus. The predicted cluster compositions for binary and ternary systems resemble qualitatively the experimental behavior for water–n-alcohol and...

We have studied the medium effects on the frequency-dependent polarizability of water by separating the total polarizability of water clusters into polarizabilities of the individual water molecules. A classical frequency-dependent dipole–dipole interaction model based on classical electrostatics and an Unsöld dispersion formula has been used. It is shown that the model reproduces the polarizab...

In this work we investigated by density functional theory (DFT)/time-dependent DFT (TDDFT) supramolecular complexes for photoinitiated electron collection, in particular [{(bpy)2Ru(dpp)}2RhCl2] and related catalysts derived by variation of the ligand/metal. The electron collection in this class of catalysts enables hydrogen production or DNA cleavage, among other applications. Changes in excita...

Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significa...

2 ACKNOWLEDGEMENTS I am very grateful to my advisor, Dr. Mark E. Noble for his valuable help and guidance, enormous patience, and moral support throughout my studies. I also thank Dr. for helping me with my research and providing me with their valuable expertise. I extend my thanks to my friends and colleagues, Dr. The structural variations and stabilities of RSNNSR systems were studied using t...