Visiting Scholars
Dr. Miguel Blanco Universidad de Oviedo, Spain
Dr. Blanco received his Ph.D in Solid State Quantum Chemistry from the
University of Oviedo in 1997. He joined Dr. Pandey's group in 1999 as a
Post Doctoral fellow, under the framework of a long term reciprocal
collaboration with the Quantum Chemistry Group of the Universidad de Oviedo.
In 2000, he became a Professor of Physical Chemistry at Oviedo, and now he
is continuing the collaborative research with MTU, funded by NATO and
the Spanish Education Ministry.
His research interests have been mainly related to the development of
Physical Chemistry methods to deal with solid state physics and chemistry
problems. In the Quantum Chemistry front, the ab initio Perturbed
Ion method and its several enhancements constitute his principal involvement,
but he also worked in the addition of thermal effects to the quantum
mechanical calculations, and in the computation of both atomistic and
quantum mechanical potentials. In the applications front, he has conducted
investigations on solid-solid phase transitions, point defects in ionic
materials, and small clusters of semiconducting materials.
In the current collaboration, he and Dr. Pandey are working both in the
development and application fronts: designing new quantum mechanical models
for the simulation of defects in chalcopyrites, a group of materials that is
very challenging both because its theoretical description is difficult and
because of its important technological applications. They are pioneering a
new embedding technique for these kind of semiconductors which allows
to characterize the geometric and electronic structures of the native
defects, which in turn will serve as a guide for future experimental
research in other laboratories.
Dr. Aurora Costales Universidad de Oviedo, Spain
Dr. Costales received her MS (1995) and Ph.D (1998) in Quantum Chemistry from
the University of Oviedo. She joined Dr. Pandey's group from July to
November of 1999 as a Post Doctoral researcher, and rejoined the group in
July 2001 with a Post Doctoral fellowship awarded to her by the Spanish
Education Ministry. At Oviedo, she is a Research Associate in the
Quantum
Chemistry Group, and she has also served as Associate Professor
during several academic terms in Oviedo.
Her Ph.D research was dedicated to the generalization of the Atoms in
Molecules Theory to include crystalline solids. The theory, originally
conceived by Bader and co-workers, provides a rigorous physical
foundation to the traditional concept of a chemical bond, based on quantum
mechanics and the electronic density. In her solid state application of
the theory, concepts like atomic radii, volumes, shapes, compressibilities,
and charges have received an unambiguous definition, which revealed how
many of the classical qualitative ideas can be recasted quantitatively
within this framework. To visualize many of these new or updated concepts,
a whole new set of molecular graphics routines have been developed in the
Oviedo Quantum Chemistry Group.
In addition to the continuation of the previous line, her Post Doctoral
research has also included two more important topics. On one side, she
has worked on the description of the interactions existing in the
surroundings of defects, both in ionic and semiconductor materials. On
the other side, she has also collaborated with Dr. Pandey in the study of
small clusters of III-V compounds. Her current activity is a combination
of these two lines: she is developing ab initio potentials for the
description of clusters of increasing size, with the aim of detecting the
onset of bulk-like properties in these compounds.
Dr. Dilip Kanhere University of Pune, India
Dr. Kanhere received his Ph.D (1976) from Indian Institute of Technology, Kanpur and is the Director
of Center for Modeling and Simulations in Pune University, India.
His doctoral work pertained to band structure calculations of electron
momentum density in some transition metals and was an associate member
of ICTP (1990-97).
Recently, his group has been looking into the rather intriguing behavior
of finite size systems viz, clusters of Tin, Gallium and Sodium at finite
temperature. While Tin and Gallium clusters show higher than bulk
melting point, Sodium clusters show irregular pattern in their melting
temperature. In fact the question of melting itself needs serious
investigations. Ab initio Molecular Dynamics is being used to
investigate some of these questions. His other interests include Physics
(geometry, stability, energetics and bonding) of mixed binary and single
impurity clusters, boron clusters, anti-aromacity in metal clusters.
Dr. Roberto Orlando University of Torino, Italy
Ab initio study of the electronic structure and properties of perfect
and defective crystals with periodic boundary conditions
includes the implementation of a computer program (CRYSTAL) and the
application of the method to problems of physical and chemical interest
such as the investigation of elastic, dielectric and magnetic properties
of materials, the calculation of vibrational spectra, catalysis and
reactivities.
Dr. Ralph Scheicher University of Uppsala, Sweden
A native of Germany, Dr. Ralph Scheicher received his undergraduate
education in physics from the University of Wuerzburg, Germany, before
transferring to the State University of New York at Albany in 1998. He
received his MS (1999) and PhD (2004) there as a student of Prof. Tara
Prasad Das. In the Fall of 1999 he took a one-semester leave to attend
the Graduate School for Advanced Studies in Tsukuba, Japan and to work
with Prof. Kanetada Nagamine at the KEK research institute. During
Aug 2004 - Aug 2005, he did post doctoral work in the Condensed Matter Theory
group of Prof. Rajeev Ahuja at Uppsala University, Sweden,
funded by the EXC!TING network.
Since his MS project, his research interests have
focused on the application of first-principles electronic structure
theory to biological systems. Thus, he has investigated amino acids,
proteins, nucleotides, and DNA, primarily focusing on
muon/muonium-adducts in those systems as part of his ongoing
collaboration with the experimental pioneer in this field, Prof.
Kanetada Nagamine (now at University of California at Riverside). He
has however also dealt with many other non-biological systems as well,
e.g., erbium dopants in silicon, chalcogenide materials, and helium
impurities in solid hydrogen.
At Uppsala University, he
continued his research in biological systems in trying to
improve the understanding of charge transport phenomena in DNA
systems. He was furthermore involved there in the theoretical analysis
of new promising hydrogen storage materials. Currently, his
main research focus lies on possible combinations of
biological systems with nano-materials to create a new class of hybrid
systems that could have the potential to greatly benefit society in
the form of new technologies and medical applications.
Dr. John Vail University of Manitoba, Canada
Point defects in solids affect or determine technological properties
in many materials. In his research, Dr. Vail aims for predictive accuracy
for optical, mechanical, chemical, electronic, spin resonance and transport
properties in computations and theoretical study in insulators. His
principal current project is for point defect properties in aluminum nitride.
