My field of research is computational condensed
matter physics. This involves modeling the physical and chemical properties of
technological materials - from molecules and clusters (small aggregates of
atoms) to solids. The goal of the research is to understand, at a microscopic
level, the origin of the properties that make these materials useful in present
and future technologies. Among the current research projects underway are
first-principles investigations of (i) the interactions of metal clusters with
molecules - with the aim of understanding catalytic properties of certain
metals; and (ii) physical and thermal properties of small metal clusters.
Selected Publications and Presentations:
P. Bobadova-Parvanova, K.A. Jackson, S.Srinivas, and M. Horoi,
"Structure, Bonding and Magnetism in Manganese Clusters",
J. Chem. Phys. 122, 014310 (2005)
Sudha Srinivas and Julius Jellinek, "First-principle investigations of the
structural and electronic properties of small beryllium clusters", J.Chem.
Phys. 121, 7243 (2004)
P. Bobadova-Parvanova, K.A. Jackson, S.Srinivas, and M. Horoi, "Emergence
of antiferromagnetic ordering in manganese clusters.",
Physical Review A, vol. 67, 061202 (2003).
P. Bobadova-Parvanova, K. A. Jackson, S. Srinivas, and M. Horoi,
"Density-functional investigations of the spin ordering in
Physical Review B, vol. 66, 195402 (2002).
C. Kohler, G. Seifert, P. Bobadova-Parvanova, K. A. Jackson, S. Srinivas, and
M. Horoi, "Scanning the potential energy surface of iron clusters: A novel
search strategy", The Journal of Chemical Physics, vol. 116, 3576 (2002).
K. A. Jackson, S. Srinivas, J. Kortus and M. Pederson, "Modeling the119
Sn Mossbauer spectra of chalcogenide glasses using density-functional
theory calculations.", Physical Review B, vol. 65, 214201 (2002).
Umesh Salian, Sudha Srinivas and Julius Jellinek , " Theoretical
investigations of the interaction of silver trimer with ethylene
molecule.", Chemical Physics Letters, 345 (3-4) pp.312-318 (2001).
K.A. Jackson, M.B. Knickelbein, G. Koretsky and S. Srinivas, "The
interaction of Ammonia with small iron clusters: Infrared spectra and density
functional calculations of Fen(NH3)m complexes." Chemical Physics, Fall 2000.
S. Srinivas and J. Jellinek, "Ab Initio Monte Carlo Investigations of Li
Clusters.", Physica Status Solidi, vol. 217,pg. 311-322, January 2000.