• X. Li, J. Oomens, J. R. Eyler, D. T. Moore, S. S. Iyengar, "Isotope dependent, temperature assisted, energy redistribution in hydrogen bonded systems" Proc. Natl. Acad. Sci. USA Submitted.

• I. Sumner and S. S. Iyengar, "Measurement driven quantum evolution may facilitate hydrogen tunneling in an enzyme active site" J. Chem. Phys. Submitted.

• S. S. Iyengar, "Computing vibrational properties in hydrogen bonded systems using Quantum wavepacket ab initio molecular dynamics" Int. J. Quant. Chem. Accepted.

• I. Sumner and S. S. Iyengar, "Combining quantum wavepacket ab initio molecular dynamics (QWAIMD) with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory" J. Chem. Phys. 129, 054109 (2008).

• D. Vimal, A. B. Pacheco, S. S. Iyengar and P. S. Stevens, "Experimental and theoretical study of the kinetics of the OH + 1,3-butadiene reaction between 263 and 423 K at low pressure". J. Phys. Chem. A 112, 7227 (2008).

• S. S. Iyengar, I. Sumner and J. Jakowski "Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective". J. Phys. Chem. B 112, 7601 (2008).

• X. Li, D. T. Moore and S. S. Iyengar, "Insights from first principles molecular dynamics studies towards infra-red multiple-photon and single-photon action spectroscopy: Case study of the proton-bound di-methyl ether dimer". J. Chem. Phys. 128 , 184308 (2008).

• S. S. Iyengar, X. Li and I. Sumner "The study of dynamically averaged vibrational spectroscopy of atmospherically relevant clusters using ab initio molecular dynamics in conjunction with quantum wavepackets". Adv. Quant. Chem. 55 , 333 (2008).

• P. Ortoleva and S. S. Iyengar, "Multiscale Theory of Collective and Quasi-Particle Modes in Quantum Nanosystems". J. Chem. Phys 128 , 164716 (2008)

• I. Sumner and S. S. Iyengar "Quantum Wavepacket Ab Initio Molecular Dynamics: An approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects". J. Phys. Chem. A, 111 , 10313-10324 (2007).

• S. S. Iyengar "Further analysis of the dynamically averaged vibrational spectrum for the 'magic' protonated 21-water cluster". J. Chem. Phys. 126 , 216101 (2007).

• X. Li, V. E. Teige and S. S. Iyengar "Can the four-coordinated, penta-valent oxygen in hydroxide water clusters be detected through experimental vibrational spectroscopy?". J. Phys. Chem. A 111 , 4815-4820 (2007).

• J. Jakowski, I. Sumner and S. S. Iyengar, "Computational Improvements to Quantum Wavepacket Ab Initio Molecular Dynamics using a potential-adapted, time-dependent deterministic sampling technique". Journal of Chemical Theory and Computation 2 1203-1219 (2006).

• S. S. Iyengar, "Ab Initio Dynamics with wave-packets and density matrices". Theo. Chem. Accts. Special issue on "New Perspectives in Theoretical Chemistry" Vol. 116, 326-337 (2006)

• C. J. Burnham, M. K. Petersen, T. J. F. Day, S. S. Iyengar and G. A. Voth, "The Properties of Ion-Water Clusters. II. Solvation structures of Na+, Cl- and H+ clusters as a function of temperature". J. Chem. Phys. 124 , 024327 (2006)

• S. S. Iyengar and J. Jakowski, "Quantum Wavepacket Ab Initio Molecular Dynamics: An approach to study quantum dynamics in large systems". J. Chem. Phys. 122 114105-114115 (2005).

• S. S. Iyengar, "Dynamical effects on vibrational and electronic spectra of HO₂ water clusters: an ab initio molecular dynamics study". J. Chem. Phys. 123 , 084310 (2005)

• S. S. Iyengar, M. K. Petersen, C. J. Burnham, T. J. F. Day, V. E. Teige and G. A. Voth, "The Properties of Ion-Water Clusters. I. The Protonated 21-Water Cluster". J. Chem. Phys. 123 , 084309 (2005)

• S. S. Iyengar, T. J. F. Day, and G. A. Voth, "On the Amphiphilic Behavior of the Hydrated Proton: An Ab Initio Molecular Dynamics Study". Int. J. Mass Spectrometry 241, 197-204 (2005).

• S. S. Iyengar, H. B. Schlegel, G. E. Scuseria, J. M. Millam and M. J. Frisch, "Comment on ``Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories''[J. Chem. Phys. 121, 11542 (2004)]". J. Chem. Phys. 123 , 027101 (2005)

• M. K. Petersen, S. S. Iyengar, C. J. Burnham, T. J. F. Day, and G. A. Voth, "The Hydrated Proton at the Water Liquid/Vapor Interface". J. Phys. Chem. B 108 , 14804 (2004).

• S. S. Iyengar and M. J. Frisch, "Effect of time-dependent basis functions and their superposition error on Atom-centered Density Matrix Propagation (ADMP): Connections to Wavelet theory of multi-resolution analysis". J. Chem. Phys.121, 5061 (2004)

• N. Rega, S. S. Iyengar, G. A. Voth, H. B. Schlegel, T. Vreven and M. J. Frisch, "Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-centered Density Matrix Propagation (ADMP) Approach". J. Phys. Chem. B 108 4210-4220 (2004).

• S. S. Iyengar, H. B. Schlegel, and G. A. Voth, "Atom-centered Density Matrix Propagation: Generalizations using Bohmian mechanics", J. Phys. Chem. A. 107 7269-7277 (2003). (Festschrift in honor of Professor Donald J. Kouri)

• K. Zhang, G. A. Parker, D. J. Kouri, D. K. Hoffman, S. S. Iyengar, "Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates: Periodic Distributed Approximating Functionals (PDAF) method for surface functions". J. Chem. Phys.118, 569 (2003).

• S. S. Iyengar, C. J. Burnham, M. K. Petersen, and G. A. Voth, "Modeling Condensed-phase chemistry through molecular dynamics simulation", Computers in Science and Engineering 5 Iss. 3, 31-35 (2003). (special issue on Computational Chemistry)

• S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, M. J. Frisch, "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian orbitals. IV. Formal Analysis of the deviations from Born-Oppenheimer dynamics". Israel J. Chem 7 191, 2002. (Special Issue on Condensed Phase Dynamics)

• 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, 8694 (2002).

• 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, 10291 (2001).

• H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, M. J. Frisch, "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals". J. Chem. Phys. 114, 9758 (2001).

• 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, 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, 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, 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, 10283 (1999).

• Y. Huang, S. S. Iyengar, D. J. Kouri, D. K. Hoffman, "Further Analysis of Solutions to the Time-Independent Wavepacket Equations of Quantum Dynamics II: Scattering as a Continuous Function of Energy Using Finite, Discrete Approximate Hamiltonians" J. Chem. Phys. 105, 927 (1996).

• N. G. J. Richards, P. B.  Williams, S. S. Iyengar, "Inclusion of molecular flexibility in Partition Coefficient calculations on oligopeptides using stochastic sampling" Proceedings of the twenty-seventh Hawaii International Conference on System Sciences 203 (1994).

• S. N. Datta, S. S. Iyengar, "Semi-empirical calculations on the mechanism of enniatin B mediated transport of sodium ions" Chem. Phys. Lett. 183, 491 (1991).