Research Associates:
Dr. Piotr Piecuch, recently appointed as an assistant professor at the Michigan State University, joined us for one and a half year and worked on theoretical formulation and computational implementation of the fully-exponential SSMRCC scheme and on developing improved methods for converging the CC amplitude equations; Dr. Keya Ghose, after completing her Ph.D. degree with Prof.S.Pal in Puna, India, stayed for a year with my group and worked on implementation of the recursively calculated intermediates and on the property calculations. She currently lives in Delhi, India and works on a grant from the Indian Ministry of Sciences; Dr. Zdenek Slanina, now a professor at the Laboratory of Molecular-Design Engineering, Toyohashi University of Technology, Japan, worked for a year in our group on carbon clusters, fullerenes and related projects; Dr. Genady Gutsev, currently at Jackson State University, spent two years in our group (first year of his stay was funded by a grant from the CAST program) and did calculations on molecular and cluster anions; Dr. Don Kinghorn, who has just returned to my group after a stay at the University of Arkansas with Prof. P. Pulay, had worked for one and a half years in my group on implementations of explicitly correlated gaussian functions to non-BO atomic and molecular calculations and to the general N-body vibrational problem and has just completed work on the key integral and gradient formulas for the work presented here; Dr. Vladimir Ivanov from University of Kharkov, Kharkov, Ukraine, who has join our group in November '98, has been working on implementation of the multireference coupled-cluster theory based on the CASSCF reference wave function.
Graduate Students:
Dr. Nevin Oliphant, currently with a computer company serving the Wall Street Stock Exchange, made a significant contribution to the conceptual framework of the SSMRCC theory and its implementation; Dr. Pawel Kozlowski, currently a postdoctoral research associate with Prof. T. Spiro at Princeton University, developed the non-BO approach to multi-body systems and implemented explicitly correlated gaussian functions to perform application calculations for those systems; Mr. Z. (John) Zhang continued Pawel's work on correlated gaussians and implemented analytical derivatives for optimization of the variational wave functions for atomic and molecular systems. In this he has been helped by Mr. Eric Schwegler who, after completing his first year of the graduate program at Arizona, transferred to the University of Minnesota; Mr. Yasser Elkadi has been working on dipole-bound anionic states of molecules and cluster systems; Dr. William McCarthy, who graduated with a Ph.D. in September 1996 and moved to the Utah State University to join Prof. S. Aust's group, developed methodology for describing large-amplitude vibrations in larger molecular systems; Mr. Vadim Alexandrov has been working on development of a wave-packet time-propagation method which will be applied to study intra- and inter-molecular proton transfer reactions; Mr. Doug Gilmore before moving to Law School at Concorde, New Hampshire, developed a technique for optimizing multi-center correlated gaussians based on analytical gradients; Ms. Dayle Smith has studied intramolecular hydrogen-bonding systems involving DNA bases and electron attachment to these systems; Ms. Sandra Blumhorst continued Gilmore's work for a year on implementation of explicitly correlated gaussians to molecular problems before moving to another research group; Mr. Maurice Cafiero and Mr. Ismail Al-Jihad are two talented and enthusiastic new graduate students who have joined group are eager to start research.
Undergraduate Students:
Mr. John Millam, who worked in my group on meta-stable states of helium and neon dimer anions, after graduating from Rice, now works with Prof. B. Schlegel at Wayne State; Mr. Nathan Oyler, currently a graduate student at the Department of Chemistry, University of Washington, investigated dipole-bound anionic states of nucleic acid bases; and Ms. Melissa Farrow did some work on graphic interfaces of our programs; Mr. Chris Tarsitano who is currently working in our group on three-body vibrational calculation using the methodology presented here.
Visiting scientists:
Drs. Ivan Ortega-Blake and Humberto Saint-Martin from UNAM at Cuernavaca, Mexico, visited Arizona several times for short visits to work on the collaborative project funded by International Programs at NSF; Dr. Maciej Nowak from the Institute of Physics, Polish Academy of Sciences, visited my group for a month to work on a review article describing our collaborative research on IR spectroscopy of the nucleic acid bases and their analogs; Prof. Jong Lee from Chonbuk National University, South Korea, spent his sabbatical year in my group working on electronic excitations of chain carbon clusters; Dr. Andrzej Les from the Department of Chemistry, University of Warsaw, spent three months in Summer '94 with us and did theoretical investigations of the phosphate hydrolysis process. Prof. Andrzej Sobolewski from the Institute of Physics of the Polish Academy of Sciences, spent a year in my group working on dynamics of the proton transfer reactions in molecules and complexes involving nucleic acid bases, and on photo-physics of hydrated carbon clusters; Dr. Johan Smets, from the University of Leuven, visited us twice for three-month periods (his stay was supported by a grant from NATO) and worked on assignment of IR spectra of water complexes of nucleic acid bases based on the theoretically predicted frequencies. Dr. Sourav Pal from the National Chemical Lab, in Puna, India, spent a month in my group and worked on the SSMRCC response theory. Dr. Stepan Stepanian spent six months in my group in '97 on a COBASE fellowship and calculated and assigned experimental IR matrix-isolation spectra of pyrimidine-quinone and quinone-quinone dimers and the spectra of some aminoacids and small peptides. Stepan will rejoin our group again on Feb. 1st '98 for a four month stay. Last year we had a month-long visit in our group by Ms. Kristien Schoone and Ms. Riet Ramaekers from the University of Leuven who worked with us on the NATO project, and a three-month visit of Ms. Marta Fores from University of Girona who worked on calculations concerning excited-state proton transfer reactions.
