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ELECTRICAL ENGINEERING - University of Washington

Professor Alvarez was born in Panama (Republica de Panama) in 1950, where he developed his interest for Chemistry. He moved to Barcelona in 1968 to study Chemistry at the Universitat de Barcelona (UB), where he pursued graduate studies with a grant of the Agustin Pedro y Pons Foundation. He obtained a Ph. D. with a thesis on vibrational spectroscopy under the advice of Prof. Jaume Casabo and in collaboration with V. Tabacik in Montpellier (France). For some time he carried out research on the synthesis and characterization of molecular metals and worked later for one year in theoretical inorganic chemistry in the group of Roald Hoffmann at Cornell University, granted by the Fulbright-MEC postdoctoral program. He was appointed as Profesor Titular (Associate Professor) in the Universitat de Barcelona in 1984 and was promoted to Catedratico (Full Professor) of Inorganic Chemistry in 1987.

His main research interests have been in bonding and stereochemistry of transition metal compounds, combining computational chemistry and structural database analysis. In particular he has dealt with the structure and bonding of several families of coordination and organometallic molecules, the structure and electrical properties of solid state compounds, the magnetic coupling of two or more paramagnetic atoms in complex molecular structures. He has produced over two hundred research papers. The most recent line of activity of his research group consists on the definition and application of the continuous shape measures and the continuous symmetry measures to the systematic description of molecular, supramolecular and crystal structures, developing new stereochemical tools such as the shape maps, the minimal distortion paths, the path deviation functions and the generalized interconversion coordinates.

He was Director of the Department of Inorganic Chemistry of the UB between 1992 amd 1995 and is advisor to the Board of Governors of the UB since 2004. He has been a member of the Editorial Board and of the International Advisory Board of Dalton Transactions, and participated in a IUPAC working party for the study of terminology of theoretical chemistry in 1993. His most recent awards include the Distincio de la Generalitat de Catalunya per a la Promocio de la Recerca Universitaria, Premio de Investigacion en Quimica Inorganica de la Real Sociedad Espanola de Quimica and the Premio Solvay de Investigacion en Ciencias Quimicas. He is Fellow of the Royal Society of Chemistry since 2005 and a corresponding member of the Spanish Royal Academy of Sciences since 2006.

He has been active in organizing scientific meetings, such as the euromediterranean conference of inorganic chemistry FIGIPS-6 in 2001 and several international advanced courses on Synchrotron Radiation and X Ray Absorption, Dessign and Assembly of Molecules and Networks, Photochemistry and Luminiscence of Coordination Compounds or Structural Databases in Chemistry. Starting in 2003, he has organized the international meetings NoSIC (Not Strictly Inorganic Chemistry), in which participants discuss on topics on the borders of Chemistry and other areas of knowledge, such as art, history, language, music or gastronomy. He publishes a section in the Revista de la Societat Catalana de Quimica entitled El Bagul dels Llibres (the ark of books), that reviews the most salient books on topics close to the edges of chemistry and humanistic knowledge. He has also recently published a book entitled Els atoms en l'espai (Atoms in Space), that provides a Catalan translation of the founding papers of stereochemistry by Van 't Hoff and Le Bel, complemented with an assay on the precedents and consequences of such publications.

Title : Analytical and Computational Methods for Nonlinear Feedback Design

She has developed her researches in organic chemistry via homogeneous catalysis with group VIII metals, emphasising sequential organic syntheses and the spectroscopic detection of intermediates in catalytic reactions. Her present research interests are centred on the catalysis of multistep, multicomponent organo-palladium reactions via C–H activation. In this area she has discovered new and innovative synthetic methodologies, involving palladacycles, which allow the formation of several C–C bonds in a single synthetic operation.

Examples of Linear and Nonlinear Systems - DSP

Optimization theory and modeling. The role of prices, duality, optimality conditions, and algorithms in finding and recognizing solutions. Perspectives: problem formulation, analytical theory, computational methods, and recent applications in engineering, finance, and economics. Theories: finite dimensional derivatives, convexity, optimality, duality, and sensitivity. Methods: simplex and interior-point, gradient, Newton, and barrier. Prerequisite: or or equivalent.
Same as: MS&E 111X, MS&E 211X

Kurt Kremer was one of the first to point out that the huge diversity of synthetic and biological soft matter results from the interplay of universal and chemistry specific contributions. Already in 1998 he and coworkers published a paper dealing with scale bridging simulations for polymers, which by now developed into a truly quantitative and predictive tool. Beyond plain structural properties organic electronic materials pose additional challenges. His group systematically linked structural and morphological properties with electronic properties of the individual molecular moieties. They demonstrated that the conventional approach to study systems only at T=0K neglects fluctuations and disorder, often leading to qualitatively wrong results. Recently he combined field based, particle based coarse grained and all atom models for P3HT, the ‘fruit fly’ of organic electronics. His scientific work typically connects physical problems with methodological advances. Such an advance e.g. is the particle based adaptive resolution simulation, where different regions with different resolution freely exchange molecules. First applications concern quantum classical systems or the problem of co-nonsolvency of organic macromolecules in mixed solvents.

Table 5-1 provides examples of common linear and nonlinear systems

The main research interests of Vincenzo Barone are related to a theoretical microscopic approach for the study of structural, dynamic, electronic and spectroscopic properties of complex systems (materials, nanostructures, biomolecules, “soft matter”), as well as of their reactivity. This analysis is based on the development of an integrated tool for the accurate description of physical-chemical processes in condensed phases, including a general and powerful electronic model (the result of the development of original and effective approaches in the framework of the density functional theory), an accurate description of solute-solvent interactions (through mixed discrete-continuum models), and the inclusion of the most important effects of nuclear motions (vibrational averaging of physical-chemical observables, reaction rates, vibronic structures, slow motions). Particular attention has been devoted to obtaining a computational accuracy comparable to that attainable by experiments, without losing the possibility of an interpretation in terms of basic chemical-physical models and simple general rules. The focalization towards realistic systems has typically implied “multiscale” approaches, i.e. the adoption of several theoretical models suitable for the different scales of a specific phenomenon, and their integration into more global descriptions. Moreover, it has also motivated a constant interest for computer architectures and, in the last years, grid implementations. The research strategy, at the crossway of theoretical and computational chemistry, has aimed at the development of integrated computational tools, which, starting from accurate and cost-effective methods for electronic structure calculation, take next into account environmental effects by integrated discrete-continuum approaches, and nuclear motions by models ranging from classical Molecular Dynamics (MD) to both time-dependent (TD) and time-independent (TI) quantum dynamics. A strong feeling for the interpretation of experimental results is evidenced by long-standing collaborations with top-level experimental groups. A constant effort has been devoted to making theoretical developments available in form of general and easily accessible computational tools.

Member of the Scientific Committee of various international conferences, Director of the Doctoral School of “Scienze e Tecnologie A. Volta” of the University of Pavia since 2009, invited lecturer in numerous conferences, workshops, universities. Among the latest: Penn State University (2010), School on Discontinuous Galerkin methods, Dobbiaco (2010), Int. Conference on Partial Differential Equations and Applications, Hong Kong (2008), Chemnitz FEM symposium, Chemnitz (2008), ECCOMAS-WCCMVII, Venezia (2008), Perspectives in Numerical Analysis, Helsinki (2008), Conference in honor of Jim Douglas, jr., INRIA (2007), Journée en l′honneur de Alain Perronnet, Paris (2007), Discontinuous Galerkin Methods: From Theoretical Development to Industrial Applications, Bergamo (2006), WCCM VII, Los Angeles (2006), 8th US Conference on Computational Mechanics, Austin (2005), Advances in Numerical Mathematics, Moscow (2005), Compatible discretizations for Partial Differential Equations, Oslo (2005).

Scientific activity

My research is focused on Numerical Methods for Partial Differential Equations.

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Electrical and Computer Engineering (ECE) Courses

The scientific work of Kurt Kremer focuses on theoretical physics and physical chemistry of ‘soft matter’, i.e. synthetic as well as biological macromolecules and macromolecular assemblies. For more than 30 years now he especially develops and employs advanced computer simulation methods, most notably multiscale approaches, which combine chemistry specific local aspects with more generic physical models and schemes. Properties of soft matter combine chemistry specific and universal scaling physics aspects in a unique way resulting in the ubiquitous versatility and presence of soft matter. This comes at the price that analytical theoretical work in most cases only can deal with highly idealized model systems, making computer simulations indispensable. His name is linked to two very efficient simulation models for Monte Carlo simulations (Bond Fluctuation Model) and molecular dynamics simulations (coined Kremer Grest model) for polymer simulations. Until now the vast majority of simulation studies investigating generic physical properties of macromolecules employ these two models or variants. The latter model was already used in 1990 to demonstrate the microscopic validity of the reptation concept, which is central for our understanding of polymer melts, elastomers and many aspects in biophysics like the problem of chromosome territories. Other work concerns polyelectrolytes, membranes and surface and interface problems.

Dissertations & Theses from 2017

His research interests are focused in the chemistry of polyphenolic and nitrogen heterocyclic compounds, with special emphasis on the development of new synthetic routes and also on organocatalytic and metal-catalyzed transformations. His group has been centered in the development of sustainable synthetic methods, by using microwave irradiation and solvent free conditions; more recently the group developed the first static ohmic heating reactor for chemical synthesis at laboratory scale, a high energy-efficient way of heating chemical reactions using water as solvent. Using this alternative heating method, new protocols for the synthesis of relevant compounds have already been successfully developed. His research interests also include the isolation and structural characterization of natural products from diverse terrestrial and marine sources.

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