People
Last update: 22 January 2004

 

Srini Iyengar

Email: iyengar@indiana.edu
Webpage: www.chem.indiana.edu/personnel/faculty/iyengar/iyengar.htm

Assistant Professor of Chemistry and Physics, Indiana University
Ph.D. University of Houston, Houston, Texas, 1998
M.Sc. Indian Institute of Technology, Bombay , India . 1990
M.S University of Florida, Gainesville, Florida. 1994

Postdoctoral Associate, Rice University, Houston, Texas, 1999
Postdoctoral Associate, University of Utah, Salt Lake City, Utah, 2003

Contributions to Gaussian: ADMP, BOMD

  • Ab Initio molecular dynamics
  • Quantum Reactive Scattering Theory
  • Electronic Structure Theory
  • Quantitative Structure Activity Relationships: Partition coefficients of drugs

S. S. Iyengar, T. J. F. Day, M. K. Petersen and G. A. Voth, "The "Hydrophobic'' behavior of the Hydrated Proton", manuscript submitted to Nature

H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, M. J. Frisch, "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer Dynamics". J. Chem. Phys. 117, (2002), 8694

S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, M. J. Frisch, "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian orbitals. II. Generalizations based on Mass-weighting, Idempotency, Energy Conservation and Choice of Initial Conditions". J. Chem. Phys. 115, (2001), 10291

S. S. Iyengar, M. Ernzerhoff, S.N. Maximoff, G. E. Scuseria, "The Challenge of Creating Accurate and Effective Kinetic Energy Functionals". Phys. Rev. A 63 (2001) 052508

S. S. Iyengar, D. J. Kouri, D. K. Hoffman, "Particular and Homogeneous Solutions of Time-Independent Wavepacket Schrodinger Equations: Calculations Using a Subset of Eigenstates of Undamped or Damped Hamiltonians". Theoretical Chemistry Accounts 104 (2000) 471-483.

S. S. Iyengar, G. E. Scuseria, A. Savin, "Bounding the Extrapolated Correlation Energy Using Pade Approximants". Int. J. Quant. Chem. 79 (2000) 222-234

S. S. Iyengar, D. J. Kouri, G. A. Parker, D. K. Hoffman, "Estimating the Upper and Lower Bounds for the Eigenvalues of any matrix", Theoretical Chemistry Accounts, 103 (2000) 507-517.

S. S. Iyengar, G. A. Parker, D. J. Kouri, D. K. Hoffman, "Symmetry-Adapted Distributed Approximating Functionals: Theory and application to the ro-vibrational states of H3+", J. Chem. Phys. 110 , (1999), 10283