The NIST Center for Theoretical and Computational Nanosciences accepted its first guest researcher in April 2005. It is expected that guest researchers will continue to arrive throughout 2005. Guest researchers who have already arrived or who have committed to working with the center are listed below in addition to permanent staff members from NIST.
Carlos A. Gonzàlez (NIST Staff, NCTCN Director)Dr. Gonzàlez received his Ph.D in Theoretical Chemistry at Wayne State University, in 1990. He then moved in 1991 to Pittsburgh where he worked as a postdoctoral associate in Carnegie Mellon University under the supervision of Prof. John A. Pople, Nobel Laureate in Chemistry 1998. He joined the Chemical Sciences and Technology Laboratory at the National Institute of Standards and Technology in 1997 as a Research Chemist, after spending 5 years as a Research Specialist at the Pittsburgh Supercomputing Center, Carnegie Mellon University. Dr. Gonzàlez has extensive experience in the development and implementation of modern ab initio quantum chemical methodologies and their application to a wide variety of chemical problems. His work leading to the development of an efficient methodology to compute minimum energy reaction paths within the Intrinsic Reaction Coordinate formalism has been widely cited in the open literature (over 2500 citations, according to the Citation Index). Recently, Dr. Gonzàlez has founded NIST's Center for Theoretical and Computational Nanosciences, which he directs. The Center's mission is essentially: (1) To develop, implement and validate efficient and reliable theoretical methodologies and computational infrastructure required for understanding chemistry, physics, and biology at the nano-scale; (2) Serve as a center for collaboration with scientists in industry, academia and national labs to efficiently apply theory and simulation in the field of nanotechnology; and (3) Help industry identify and utilize effective computational solutions to problems limiting realization of the promise of nanotechnology. Dr. Gonzàlez has published over 80 papers in the area of quantum chemistry, and is one of the co-authors of the Gaussian suite of programs, the most popular ab initio electronic structure package currently available. Dr. Gonzàlez's research interests focus in the development and implementation of reliable and efficient quantum chemistry methodologies in the study of chemical reactivity, long-range interactions in molecules and solids, and nanotechnology.
Vladimiro Mujica (Guest Researcher, NCTCN Deputy Director)Dr. Mujica obtained his Ph.D. in Quantum Chemistry, from Uppsala University, in 1985. He was a Postdoctoral Fellow, in Tel-Aviv University, during 1987. Dr. Mujica has been a Professor in the Department of Chemistry, at Universidad Central de Venezuela, Caracas, since 1997. In addition, he is a Senior Research Associate, at Northwestern University. Dr. Mujica's areas of research are Theoretical Chemistry, Transport processes in condensed phase and mesoscopic systems, Nonlinear optics and Non-adiabatic processes. He has more than 75 research publications and over 30 invited conferences.
Thomas C. Allison (NIST Staff)
Dr. Allison received his Ph.D. in Chemistry from the University of Minnesota in
1997. He was a member of the research group of Prof. Donald G.
Truhlar. His research interests at the time included computation of rates
of chemical reactions using variational transition state theory methods,
quantum scattering theory, and studies of electronically nonadiabatic
reactions. His current research interests have expanded to include the
theory of solvation and computations of the properties of solvated molecules,
van der Waals interactions in molecular clusters (and intermolecular forces in
general), benchmarking, validation, and improvement of density functional
theory, and semiemperical molecular orbital methods. Dr. Allison also
works on chemical data technologies, e.g. chemical databases,
cyberinfrastructure, and collaborative environments for chemical research.
Stephen Garrison (Guest Researcher)Dr. Garrison received his Ph.D. in Chemical Engineering in Feb. 2005 from the University of Delaware working with Prof. Stanley I. Sandler on thermodynamic property predictions from quantum mechanics and molecular simulations. He received an M.S. degree in Chemical Engineering in Aug. 1999 from the University of Virginia working with Prof. John P. O'Connell in the thermodynamic property predictions from equations of state and mixing rule. He also received a B.S. degree in Computer Science from the University of Virginia in 1997. Dr. Garrison's research is focused on the use of quantum mechanics/quantum chemistry and molecular simulations to understand and describe molecular systems and the interactions therein. He is currently working in the following projects: (1) van der Waals interactions in small aromatic clusters and argon dimers using ab initio quantum chemistry methods and the Hartree-Fock Dispersion (HFD) method, (2) 'smart' gels from clay-water-polymer solutions using molecular simulations to better understand the mechanisms that cause gel formation, (3) carbon-fluorine bond activation using macrocycles, and (4) understanding the chemical, physical, optical, and magnetic properties of nanoparticles and gold core-shell systems using state of the art quantum chemical methods.
Fredrik Haeffner (Guest Researcher)Dr. Haeffner received his Ph.D. in Computational Chemistry from the Royal Institute of Technology, Stockholm, Sweden, in 1998 under the supervision of Prof. Torbjörn Norin. He also holds an M.S. degree in Chemical Engineering from the same institute. He has been a postdoctoral research associate in the groups of Prof. Kendall Houk (UCLA), Prof. Per Siegbahn (Stockholm University, Sweden), and Prof. Paul Williard (Brown University). Dr. Haeffner's research interests focus in the rational design of materials that exhibit novel physical and chemical properties as well as the design of organic molecular systems that mimic enzymatic behavior.
Anwar Hasmy (Guest Researcher)Dr. Hasmy received his Ph.D. in Physics (Condensed Matter) from the Université Montpellier II (France). He also received a M.Sc. degree in theoretical physics from the same institution. He has worked as a postdoctoral associate in the Laboratoire de Physique des Solids, Université Paris-Sud (France) and most recently in the Laboratorio de Sistemas Pequeños y nanotechnologia, CSIC (Spain). For the past 8 years, he has held the position of Researcher in the Physics Center, at the Venezuelan Institute for Scientific Research (Venezuela). Dr. Hasmy was the recipient of the 2001 Polar Foundation Prize, one of the most prestigious awards given to accomplished scientists in Venezuela. Dr. Hasmy main area of research deals with the development and application of reliable and efficient theoretical methodologies for the study of atomic clusters and solid state physics and chemistry.
Rudolph Magyar (Guest Researcher)Dr. Magyar received his Ph.D. in Physics from Rutgers University in 2003. He worked as a postdoctoral research associate for 2 years in the Theory Division, at the Los Alamos National Laboratory under the supervision of Dr. Sergei Tretiak. He also spent a year as a DAAD (German Exchange) Fellow in Freie Universitaet in Berlin and Wuerzburg Physics Department (Germany) working with Prof. E.K.U. Gross, the founder of time-dependent DFT. Dr. Magyar's research focuses in the development and application of modern Density Functional Theory (DFT) methodologies to study a large variety of physical and chemical problems. Some of his most recent projects include: DFT calculations to understand the photo-physical properties of conjugated polymer molecular wires and quantum dots, development of a many-body description of a molecular wire based on a time-dependent current-density functional approach (TDCDFT), application of DFT calculations to study periodic systems, as well as the study of magnetic properties in nanoparticles and metallic surfaces.
Fredrick Michael (Guest Researcher)Dr. Michael received his Ph.D. in Theoretical Condensed Matter Physics from the University of Central Florida. His Thesis, titled "Techniques and Applications of Quantum and Classical Statistical Mechanics to Nano-scale Electronic Transport and Complex Systems" (2002) dealt with the theoretical and computational modeling of nano-scale Hetero-junction devices and random complex systems such as super-diffusion in Financial Market price changes and generalizations of the Black-Scholes model. Dr. Michael is currently an INEST Fellow and a visiting guest researcher at NIST, working on problems of Transport in Molecular Electronics and nano-scale Quantum phenomena such as Ferromagnetism in Gold nano-clusters in the NIST Center for Theoretical and Computational Nanosciences.
Yamil Simón-Manso (Guest Researcher)Dr. Simón-Manso received his Ph.D. in Physics from the Pontifical Catholic University of Chile in 1998. He was a postdoctoral research associate in the Department of Chemistry, Northwestern University under the supervision of Prof. Mark Ratner. Dr. Simón-Manso's areas of research include: development and implementation of novel Density Functional Theory (DFT) methodologies to describe chemical reactivity, theoretical studies of electron transport in molecules, chemically induced magnetism in surfaces and nanoparticles, and rational design of "smart materials."
Yi-Lei Zhao (Guest Researcher)Dr. Zhao received his Ph.D. in Computational Chemistry in 2002 from the Hong Kong University of Science & Technology (Hong Kong) under the supervision of Prof. Yun-Dong Wu. He also holds an M.S. degree in Inorganic Chemistry from Peking University (China). He spent 3 years as a postdoctoral research associate in Prof. Kendall N. Houk's group in the University of California, Los Angeles, working in the application of quantum chemistry calculations in the study of nitric oxide features in biology and the atmosphere. His main areas of interest are theoretical physical-organic chemistry, host-guest chemistry, fullerene chemistry, OLED nanotechnology, protein science and high-Tc superconductivity.