S. Iyengar

S. Iyengar, K. Surreddi, Jemila Habainy, 2019, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms.

Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol.

S. Iyengar, Xiao Zhu, 2022, Journal of chemical theory and computation.

Magnesium/Nano-hydroxyapatite Composite for Bone Reconstruction: The Effect of Processing Method

S. Iyengar, F. Nejatidanesh, O. Savabi, 2020 .

Studies on the formation of aluminides in heated Nb-Al powder mixtures

S. Iyengar, H. Sina, 2015 .

Quantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions

G. A. Parker, D. Hoffman, D. Kouri, 2003 .

High-temperature thermal stability of nanocrystalline Cr2O3 films deposited on silicon wafers by arc ion plating

S. Iyengar, S. Melin, K. Kim, 2013 .

Graph-Theoretic Molecular Fragmentation for Potential Surfaces Leads Naturally to a Tensor Network Form and Allows Accurate and Efficient Quantum Nuclear Dynamics.

S. Iyengar, Nicole DeGregorio, Timothy C. Ricard, 2022, Journal of chemical theory and computation.

Coupled diffusion-deformation multiphase field model for elastoplastic materials applied to the growth of Cu6Sn5

M. Ristinmaa, S. Iyengar, S. Hall, 2016 .

Fatigue fracture in dual modular revision total hip arthroplasty stems: failure analysis and computed tomography diagnostics in two cases.

S. Iyengar, G. Flivik, I. Svensson, 2014, The Journal of arthroplasty.

Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.

S. Iyengar, I. Sumner, P. Phatak, 2012, The journal of physical chemistry. B.

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature.

Matt K. Petersen, G. Voth, T. Day, 2006, The Journal of chemical physics.

Reaction behavior and evolution of phases during the sintering of Ta–Al powder mixtures

S. Iyengar, S. Lidin, H. Sina, 2016 .

Further analysis of the dynamically averaged vibrational spectrum for the "magic" protonated 21-water cluster.

S. Iyengar, 2007, The Journal of chemical physics.

Reactive synthesis and characterization of titanium aluminides produced from elemental powder mixtures

S. Iyengar, S. Iyengar, H. Sina, 2015, Journal of Thermal Analysis and Calorimetry.

A study on the formation of iron aluminide (FeAl) from elemental powders

S. Iyengar, H. Sina, K. Turba, 2015 .

Fatigue properties and characterization of tungsten heavy alloys IT180 & D176

S. Iyengar, S. Melin, E. Noah, 2013 .

Sintering and Reaction Behaviour in Ni-Ti Powder Mixtures

S. Iyengar, S. Melin, H. Sina, 2012 .

Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster.

S. Iyengar, J. Oomens, D. Moore, 2010, The Journal of chemical physics.

Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5+ and C3H3.

S. Iyengar, LeeAnn M. Sager, 2017, Physical chemistry chemical physics : PCCP.

A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues.

K. Raghavachari, Alexander B. Pacheco, S. Iyengar, 2016, Physical chemistry chemical physics : PCCP.

Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2(+)) Cation.

S. Iyengar, S. Dietrick, 2012, Journal of chemical theory and computation.

The properties of ion-water clusters. I. The protonated 21-water cluster.

Matt K. Petersen, G. Voth, T. Day, 2005, The Journal of chemical physics.

On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study

G. Voth, T. Day, S. Iyengar, 2005 .

The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce-Sm oxide clusters.

S. Iyengar, C. Jarrold, Josey E. Topolski, 2017, The Journal of chemical physics.

A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems.

Alexander B. Pacheco, S. Iyengar, 2010, The Journal of chemical physics.

The hydrated proton at the water liquid/vapor interface

Gregory A. Voth, Matt K. Petersen, G. Voth, 2004 .

Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: case study of the proton-bound dimethyl ether dimer.

S. Iyengar, D. Moore, Xiaohu. Li, 2008, The Journal of chemical physics.

Characterization of Microstructure and Mechanical Properties of High Chromium Cast Irons Using SEM and Nanoindentation

J. Ståhl, S. Iyengar, Jinming Zhou, 2014, Journal of materials engineering and performance (Print).

Fatigue testing and microstructural characterization of tungsten heavy alloy Densimet 185

S. Iyengar, S. Melin, E. Noah, 2014 .

Fatigue properties of tungsten from two different processing routes

S. Iyengar, Jemila Habainy, Yong Dai, 2017, Journal of Nuclear Materials.

Time-of-Flight Three Dimensional Neutron Diffraction in Transmission Mode for Mapping Crystal Grain Structures

Anton S Tremsin, Axel Steuwer, Markus Strobl, 2017, Scientific Reports.

Thermal diffusivity of tungsten irradiated with protons up to 5.8 dpa

S. Iyengar, Jemila Habainy, Yong Dai, 2018, Journal of Nuclear Materials.

Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions.

S. Iyengar, Nicole DeGregorio, Anup Kumar, 2021, Journal of chemical theory and computation.

Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation.

S. Iyengar, Timothy C. Ricard, 2018, Journal of chemical theory and computation.

Graph-|Q⟩⟨C|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth Performance.

S. Iyengar, Juncheng Harry Zhang, 2022, Journal of chemical theory and computation.

Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators.

A. Sabry, S. Iyengar, Jeremy M. Smith, 2021, Journal of chemical theory and computation.

Semi-empirical Hartree—Fock calculations on the mechanism of enniatin B mediated transport of sodium ions

S. Iyengar, S. N. Datta, 1991 .

Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra.

A. Sabry, S. Iyengar, Jeremy M. Smith, 2022, The journal of physical chemistry letters.

Active Site Dynamical Effects in the Hydrogen Transfer Rate-limiting Step in the Catalysis of Linoleic Acid by Soybean Lipoxygenase-1 (SLO-1): Primary and Secondary Isotope Contributions.

S. Iyengar, Junjie Li, P. Phatak, 2015, The journal of physical chemistry. B.

Tungsten as Spallation Material at the European Spallation Source

S. Iyengar, Jemila Habainy, Yong Dai, 2020 .

Long term evolution of microstructure and stress around tin whiskers investigated using scanning Laue microdiffraction

M. Ristinmaa, S. Iyengar, S. Hall, 2019, Acta Materialia.

Optimum temperature and chlorine ion concentration for hydrogen peroxide treatment of titanium dental implant material

S. Iyengar, F. Nejatidanesh, O. Savabi, 2020 .

Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure.

S. Iyengar, Xiaohu. Li, 2010, The Journal of chemical physics.

Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: momentum representation, coupled electron-nuclear dynamics, and external fields.

Alexander B. Pacheco, S. Iyengar, 2011, The Journal of chemical physics.

Study on nanocrystalline Cr2O3 films deposited by arc ion plating: II. Mechanical and tribological properties

S. Iyengar, S. Melin, K. Kim, 2012 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

The Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant Clusters Using Ab Initio Molecular Dynamics in Conjunction with Quantum Wavepackets

S. Iyengar, I. Sumner, Xiaohu. Li, 2008 .

Computing vibrational properties in hydrogen‐bonded systems using quantum wavepacket ab initio molecular dynamics

S. Iyengar, 2009 .

Ab initio dynamics with wave-packets and density matrices

S. Iyengar, 2006 .

Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters.

S. Iyengar, 2005, The Journal of chemical physics.

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)].

G. Scuseria, M. Frisch, H. Schlegel, 2005, The Journal of chemical physics.

Modeling condensed-phase chemistry through molecular dynamics simulation

Srinivasan Iyengar, Gregory A. Voth, Christian J. Burnham, 2003, Comput. Sci. Eng..

CONDENSED-PHASE CHEMISTRY THROUGH MOLECULAR DYNAMICS SIMULATION

Matt K. Petersen, G. Voth, S. Iyengar, 2003 .

Estimating bounds on the highest and lowest eigenvalues of any matrix

G. A. Parker, D. Hoffman, D. Kouri, 2000 .

Bounding the extrapolated correlation energy using Padé approximants

G. Scuseria, A. Savin, S. Iyengar, 2000 .

Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms.

S. Iyengar, Timothy C. Ricard, Cody Haycraft, 2021, Journal of chemical theory and computation.

Multiscale theory of collective and quasiparticle modes in quantum nanosystems.

S. Iyengar, P. Ortoleva, Srinivasan S. Iyengar, 2008, The Journal of chemical physics.

Exotic electronic structures of SmxCe3-xOy (x = 0-3; y = 2-4) clusters and the effect of high neutral density of low-lying states on photodetachment transition intensities.

S. Iyengar, H. Hratchian, C. Jarrold, 2018, The Journal of chemical physics.

Photoelectrons Are Not Always Quite Free.

S. Iyengar, C. Jarrold, Josey E. Topolski, 2019, The journal of physical chemistry letters.

Analysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann Measurements.

S. Iyengar, I. Sumner, 2010, Journal of chemical theory and computation.

Inclusion of molecular flexibility in partition coefficient calculations on oligopeptides using stochastic sampling

Srinivasan Iyengar, Nigel G. J. Richards, Philip B. Williams, 1994, 1994 Proceedings of the Twenty-Seventh Hawaii International Conference on System Sciences.

Further analysis of solutions to the time‐independent wave packet equations of quantum dynamics. II. Scattering as a continuous function of energy using finite, discrete approximate Hamiltonians

Youhong Huang, D. Hoffman, D. Kouri, 1996 .

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique.

S. Iyengar, J. Jakowski, I. Sumner, 2006, Journal of chemical theory and computation.

Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics †

G. Voth, H. Schlegel, S. Iyengar, 2003 .

Influence of Hydrogen Content on Axial Fracture Toughness Parameters of Zr-2.5Nb Pressure Tube Alloy in the Temperature Range of 306-573 K

P. Ståhle, S. Iyengar, RamNiwas Singh, 2006 .

Teaching Thermodynamics and Kinetics to Advanced General Chemistry Students and to Upper-Level Undergraduate Students Using PV Diagrams

S. Iyengar, R. deSouza, 2014 .

Hybrid Extended Lagrangian, Post-Hartree-Fock Born-Oppenheimer ab Initio Molecular Dynamics Using Fragment-Based Electronic Structure.

S. Iyengar, Junjie Li, Cody Haycraft, 2016, Journal of chemical theory and computation.

P. Stevens, Alexander B. Pacheco, S. Iyengar, 2012, The journal of physical chemistry. A.

Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics †

G. Voth, H. Schlegel, S. Iyengar, 2003 .

Quantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions

G. A. Parker, D. Hoffman, D. Kouri, 2003 .