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Srinivasan S. Iyengar - Publications

Affiliations: 
Chemistry Indiana University, Bloomington, Bloomington, IN, United States 
Area:
Physical Chemistry, Molecular Physics, Biochemistry
Website:
https://gaussian.com/s_iyengar/
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74 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Iyengar SS, Zhang JH, Saha D, Ricard TC. Graph-|⟩⟨|: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic Structure. The Journal of Physical Chemistry. A. 127: 9334-9345. PMID 37906738 DOI: 10.1021/acs.jpca.3c04261  0.363
2023 Richerme P, Revelle MC, Yale CG, Lobser D, Burch AD, Clark SM, Saha D, Lopez-Ruiz MA, Dwivedi A, Smith JM, Norrell SA, Sabry A, Iyengar SS. Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra. The Journal of Physical Chemistry Letters. 7256-7263. PMID 37555761 DOI: 10.1021/acs.jpclett.3c01601  0.402
2022 Kumar A, DeGregorio N, Ricard T, Iyengar SS. Graph-Theoretic Molecular Fragmentation for Potential Surfaces Leads Naturally to a Tensor Network Form and Allows Accurate and Efficient Quantum Nuclear Dynamics. Journal of Chemical Theory and Computation. 18: 7243-7259. PMID 36332133 DOI: 10.1021/acs.jctc.2c00484  0.397
2022 Zhu X, Iyengar SS. Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol. Journal of Chemical Theory and Computation. PMID 35994592 DOI: 10.1021/acs.jctc.1c01241  0.309
2022 Zhang JH, Iyengar SS. Graph-|⟩⟨|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth Performance. Journal of Chemical Theory and Computation. PMID 35412836 DOI: 10.1021/acs.jctc.1c01303  0.33
2021 Saha D, Iyengar SS, Richerme P, Smith JM, Sabry A. Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators. Journal of Chemical Theory and Computation. PMID 34694820 DOI: 10.1021/acs.jctc.1c00688  0.359
2020 Ricard TC, Iyengar SS. Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule-Surface Interactions. Journal of Chemical Theory and Computation. PMID 32584567 DOI: 10.1021/Acs.Jctc.9B01089  0.33
2020 Ricard TC, Kumar A, Iyengar SS. Embedded, graph‐theoretically defined many‐body approximations for wavefunction‐in‐DFT and DFT‐in‐DFT: Applications to gas‐ and condensed‐phase ab initio molecular dynamics, and potential surfaces for quantum nuclear effects International Journal of Quantum Chemistry. DOI: 10.1002/Qua.26244  0.488
2019 Alvertis AM, Barford W, Bourne Worster S, Burghardt I, Datta A, Dijkstra A, Fay T, Ghosh S, Grünbaum T, Habershon S, Hore PJ, Hutchinson D, Iyengar S, Jones AR, Jones G, et al. Quantum coherence in complex environments: general discussion. Faraday Discussions. PMID 31793613 DOI: 10.1039/C9Fd90076D  0.346
2019 Alvertis AM, Barford W, Bourne Worster S, Burghardt I, Chin A, Datta A, Dijkstra A, Fay T, Fielding H, Grünbaum T, Habershon S, Hammes-Schiffer S, Iyengar S, Jones AR, Komarova K, et al. Spectroscopic signatures of quantum effects: general discussion. Faraday Discussions. PMID 31778136 DOI: 10.1039/C9Fd90074H  0.375
2019 DeGregorio N, Iyengar SS. Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects. Faraday Discussions. PMID 31591627 DOI: 10.1039/C9Fd00071B  0.477
2019 Kumar A, Iyengar SS. Fragment-based electronic structure for potential energy surfaces using a superposition of fragmentation topologies. Journal of Chemical Theory and Computation. PMID 31557011 DOI: 10.1021/Acs.Jctc.9B00608  0.437
2019 DeGregorio N, Iyengar SS. Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition. Journal of Chemical Theory and Computation. 15: 2780-2796. PMID 31002502 DOI: 10.1021/Acs.Jctc.8B01113  0.37
2019 Mason JL, Topolski JE, Ewigleben J, Iyengar SS, Jarrold CC. Photoelectrons Are Not Always Quite Free. The Journal of Physical Chemistry Letters. 10: 144-149. PMID 30569715 DOI: 10.1021/Acs.Jpclett.8B03253  0.314
2018 Ricard TC, Iyengar SS. Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation. Journal of Chemical Theory and Computation. 14: 5535-5552. PMID 30335374 DOI: 10.1021/Acs.Jctc.8B00803  0.404
2018 Topolski JE, Kafader JO, Marrero-Colon V, Iyengar SS, Hratchian HP, Jarrold CC. Exotic electronic structures of SmCeO (x = 0-3; y = 2-4) clusters and the effect of high neutral density of low-lying states on photodetachment transition intensities. The Journal of Chemical Physics. 149: 054305. PMID 30089379 DOI: 10.1063/1.5043490  0.353
2018 Ricard TC, Haycraft C, Iyengar SS. Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree-Fock Accuracy. Journal of Chemical Theory and Computation. PMID 29771516 DOI: 10.1021/Acs.Jctc.8B00186  0.439
2017 DeGregorio N, Iyengar SS. Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions. Journal of Chemical Theory and Computation. PMID 29182347 DOI: 10.1021/Acs.Jctc.7B00927  0.412
2017 Sager LM, Iyengar SS. Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C2H5(+) and C3H3(). Physical Chemistry Chemical Physics : Pccp. PMID 28990020 DOI: 10.1039/C7Cp05577C  0.352
2017 Haycraft C, Li J, Iyengar SS. Efficient, "on-the-fly", Born-Oppenheimer and Car-Parrinello-type dynamics with coupled cluster (CCSD) accuracy through fragment based electronic structure. Journal of Chemical Theory and Computation. PMID 28362491 DOI: 10.1021/Acs.Jctc.6B01107  0.593
2016 Li J, Pacheco AB, Raghavachari K, Iyengar SS. A Grotthuss-like proton shuttle in the anomalous C2H3(+) carbocation: energetic and vibrational properties for isotopologues. Physical Chemistry Chemical Physics : Pccp. PMID 27735000 DOI: 10.1039/C6Cp04450F  0.793
2016 Li J, Haycraft C, Iyengar SS. Hybrid extended Lagrangian, post-Hartree-Fock Born-Oppenheimer ab initio molecular dynamics using fragment-based electronic structure. Journal of Chemical Theory and Computation. PMID 27163283 DOI: 10.1021/Acs.Jctc.6B00001  0.541
2015 Li J, Iyengar SS. Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation Technique. Journal of Chemical Theory and Computation. 11: 3978-3991. PMID 26575894 DOI: 10.1021/Acs.Jctc.5B00433  0.551
2015 Phatak P, Venderley J, Debrota J, Li J, Iyengar SS. 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. The Journal of Physical Chemistry. B. PMID 26079999 DOI: 10.1021/Acs.Jpcb.5B02385  0.48
2014 Prociuk AH, Iyengar SS. A Multiwavelet Treatment of the Quantum Subsystem in Quantum Wavepacket Ab Initio Molecular Dynamics through an Hierarchical Partitioning of Momentum Space. Journal of Chemical Theory and Computation. 10: 2950-63. PMID 26588270 DOI: 10.1021/Ct5003016  0.817
2014 Li J, Li X, Iyengar SS. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD). Journal of Chemical Theory and Computation. 10: 2265-80. PMID 26580749 DOI: 10.1021/Ct5002347  0.709
2014 Prociuk AH, Iyengar SS. A multiwavelet treatment of the quantum subsystem in quantum wavepacket ab initio molecular dynamics through an hierarchical partitioning of momentum space Journal of Chemical Theory and Computation. 10: 2950-2963. DOI: 10.1021/ct5003016  0.795
2014 Li J, Li X, Iyengar SS. Vibrational properties of hydrogen-bonded systems using the multireference generalization to the "on-the-fly" electronic structure within quantum wavepacket ab initio molecular dynamics (QWAIMD) Journal of Chemical Theory and Computation. 10: 2265-2280. DOI: 10.1021/ct5002347  0.668
2013 Desouza RT, Iyengar SS. Using quantum mechanics to facilitate the introduction of a broad range of chemical concepts to first-year undergraduate students Journal of Chemical Education. 90: 717-725. DOI: 10.1021/Ed400015Y  0.381
2012 Dietrick SM, Iyengar SS. Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2(+)) Cation. Journal of Chemical Theory and Computation. 8: 4876-90. PMID 26593181 DOI: 10.1021/Ct300695X  0.399
2012 Phatak P, Sumner I, Iyengar SS. 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. The Journal of Physical Chemistry. B. 116: 10145-64. PMID 22838384 DOI: 10.1021/Jp3015047  0.691
2012 Pacheco AB, Dietrick SM, Stevens PS, Iyengar SS. "Pump-probe" atom-centered density matrix propagation studies to gauge anharmonicity and energy repartitioning in atmospheric reactive adducts: case study of the OH + isoprene and OH + butadiene reaction intermediates. The Journal of Physical Chemistry. A. 116: 4108-28. PMID 22401490 DOI: 10.1021/Jp212330E  0.794
2012 Dietrick SM, Pacheco AB, Phatak P, Stevens PS, Iyengar SS. Influence of water on anharmonicity, stability, and vibrational energy distribution of hydrogen-bonded adducts in atmospheric reactions: case study of the OH + isoprene reaction intermediate using ab initio molecular dynamics. The Journal of Physical Chemistry. A. 116: 399-414. PMID 22142281 DOI: 10.1021/Jp204511V  0.784
2011 Hocker D, Li X, Iyengar SS. Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and Electronic Structure. Journal of Chemical Theory and Computation. 7: 256-68. PMID 26596149 DOI: 10.1021/Ct1005856  0.641
2011 Li X, Iyengar SS. Quantum wavepacket ab initio molecular dynamics for extended systems. The Journal of Physical Chemistry. A. 115: 6269-84. PMID 21491892 DOI: 10.1021/Jp112389M  0.637
2011 Pacheco AB, Iyengar SS. Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: momentum representation, coupled electron-nuclear dynamics, and external fields. The Journal of Chemical Physics. 134: 074107. PMID 21341828 DOI: 10.1063/1.3534797  0.796
2010 Sumner I, Iyengar SS. Analysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann Measurements. Journal of Chemical Theory and Computation. 6: 6-10. PMID 22933858 DOI: 10.1021/Ct900630N  0.674
2010 Li X, Iyengar SS. Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structure. The Journal of Chemical Physics. 133: 184105. PMID 21073211 DOI: 10.1063/1.3504167  0.661
2010 Pacheco AB, Iyengar SS. A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systems. The Journal of Chemical Physics. 133: 044105. PMID 20687631 DOI: 10.1063/1.3463798  0.803
2010 Li X, Oomens J, Eyler JR, Moore DT, Iyengar SS. Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded cluster. The Journal of Chemical Physics. 132: 244301. PMID 20590187 DOI: 10.1063/1.3430525  0.576
2009 Iyengar SS. Computing vibrational properties in hydrogen-bonded systems using quantum wavepacket ab initio molecular dynamics International Journal of Quantum Chemistry. 109: 3798-3810. DOI: 10.1002/Qua.22417  0.533
2008 Sumner I, Iyengar SS. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory. The Journal of Chemical Physics. 129: 054109. PMID 18698890 DOI: 10.1063/1.2956496  0.756
2008 Vimal D, Pacheco AB, Iyengar SS, Stevens PS. Experimental and ab initio dynamical investigations of the kinetics and intramolecular energy transfer mechanisms for the OH + 1,3-butadiene reaction between 263 and 423 K at low pressure. The Journal of Physical Chemistry. A. 112: 7227-37. PMID 18636694 DOI: 10.1021/Jp8003882  0.757
2008 Li X, Moore DT, Iyengar SS. 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. The Journal of Chemical Physics. 128: 184308. PMID 18532813 DOI: 10.1063/1.2903446  0.602
2008 Iyengar SS, Sumner I, Jakowski J. Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective. The Journal of Physical Chemistry. B. 112: 7601-13. PMID 18528972 DOI: 10.1021/Jp7103215  0.696
2008 Ortoleva P, Iyengar SS. Multiscale theory of collective and quasiparticle modes in quantum nanosystems. The Journal of Chemical Physics. 128: 164716. PMID 18447488 DOI: 10.1063/1.2877226  0.358
2008 Iyengar SS, Li X, Sumner I. Chapter 16 The Study of Dynamically Averaged Vibrational Spectroscopy of Atmospherically Relevant Clusters Using Ab Initio Molecular Dynamics in Conjunction with Quantum Wavepackets Advances in Quantum Chemistry. 55: 333-353. DOI: 10.1016/S0065-3276(07)00216-X  0.782
2007 Sumner I, Iyengar SS. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects. The Journal of Physical Chemistry. A. 111: 10313-24. PMID 17894476 DOI: 10.1021/Jp074522D  0.753
2007 Iyengar SS. Further analysis of the dynamically averaged vibrational spectrum for the "magic" protonated 21-water cluster. The Journal of Chemical Physics. 126: 216101. PMID 17567222 DOI: 10.1063/1.2736694  0.44
2007 Li X, Teige VE, Iyengar SS. Can the four-coordinated, penta-valent oxygen in hydroxide water clusters be detected through experimental vibrational spectroscopy? The Journal of Physical Chemistry. A. 111: 4815-20. PMID 17500543 DOI: 10.1021/Jp070241U  0.577
2006 Jakowski J, Sumner I, Iyengar SS. Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique. Journal of Chemical Theory and Computation. 2: 1203-19. PMID 26626830 DOI: 10.1021/Ct600131G  0.74
2006 Burnham CJ, Petersen MK, Day TJ, Iyengar SS, Voth GA. The properties of ion-water clusters. II. Solvation structures of Na+, Cl-, and H+ clusters as a function of temperature. The Journal of Chemical Physics. 124: 024327. PMID 16422603 DOI: 10.1063/1.2149375  0.649
2006 Iyengar SS. Ab initio dynamics with wave-packets and density matrices Theoretical Chemistry Accounts. 116: 326-337. DOI: 10.1007/S00214-005-0010-3  0.542
2005 Iyengar SS. Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clusters. The Journal of Chemical Physics. 123: 084310. PMID 16164294 DOI: 10.1063/1.2006674  0.438
2005 Iyengar SS, Petersen MK, Day TJ, Burnham CJ, Teige VE, Voth GA. The properties of ion-water clusters. I. The protonated 21-water cluster. The Journal of Chemical Physics. 123: 084309. PMID 16164293 DOI: 10.1063/1.2007628  0.69
2005 Iyengar SS, Schlegel HB, Scuseria GE, Millam JM, Frisch MJ. 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)]. The Journal of Chemical Physics. 123: 27101; author reply . PMID 16050773 DOI: 10.1063/1.1944720  0.458
2005 Iyengar SS, Jakowski J. Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems. The Journal of Chemical Physics. 122: 114105. PMID 15836199 DOI: 10.1063/1.1871876  0.541
2005 Iyengar SS, Day TJ, Voth GA. On the amphiphilic behavior of the hydrated proton: an ab initio molecular dynamics study International Journal of Mass Spectrometry. 241: 197-204. DOI: 10.1016/J.Ijms.2004.12.003  0.567
2004 Iyengar SS, Frisch MJ. Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis. The Journal of Chemical Physics. 121: 5061-70. PMID 15352796 DOI: 10.1063/1.1780157  0.408
2004 Petersen MK, Iyengar SS, Day TJF, Voth GA. The hydrated proton at the water liquid/vapor interface Journal of Physical Chemistry B. 108: 14804-14806. DOI: 10.1021/Jp046716O  0.65
2004 Rega N, Iyengar SS, Voth GA, Schlegel HB, Vreven T, Frisch MJ. Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach Journal of Physical Chemistry B. 108: 4210-4220. DOI: 10.1021/Jp0370829  0.597
2003 Iyengar SS, Burniam CJ, Petersen MK, Voth GA. Modeling condensed-phase chemistry through molecular dynamics simulation Computing in Science and Engineering. 5: 31-35. DOI: 10.1109/Mcise.2003.1208639  0.72
2003 Zhang K, Parker GA, Kouri DJ, Hoffman DK, Iyengar SS. Quantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions The Journal of Chemical Physics. 118: 569-581. DOI: 10.1063/1.1526835  0.542
2003 Iyengar SS, Schlegel HB, Voth GA. Atom-centered density matrix propagation (ADMP): Generalizations using Bohmian mechanics Journal of Physical Chemistry A. 107: 7269-7277. DOI: 10.1021/Jp034633M  0.582
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202. DOI: 10.1560/Glw2-8Nvq-4N6T-6C92  0.657
2002 Schlegel HB, Iyengar SS, Li X, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics. 117: 8694-8704. DOI: 10.1063/1.1514582  0.681
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202.  0.523
2001 Iyengar SS, Ernzerhof M, Maximoff SN, Scuseria GE. Challenge of creating accurate and effective kinetic-energy functionals Physical Review a. Atomic, Molecular, and Optical Physics. 63: 525081-525088. DOI: 10.1103/Physreva.63.052508  0.753
2001 Iyengar SS, Schlegel HB, Millam JM, A. Voth G, Scuseria GE, Frisch MJ. 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 The Journal of Chemical Physics. 115: 10291. DOI: 10.1063/1.1416876  0.61
2001 Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Journal of Chemical Physics. 114: 9758-9763. DOI: 10.1063/1.1372182  0.79
2000 Iyengar SS, Kouri DJ, Parker GA, Hoffman DK. Estimating bounds on the highest and lowest eigenvalues of any matrix Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 507-517. DOI: 10.1007/S002149900089  0.514
2000 Iyengar SS, Scuseria GE, Savin A. Bounding the extrapolated correlation energy using Pad� approximants International Journal of Quantum Chemistry. 79: 222-234. DOI: 10.1002/1097-461X(2000)79:4<222::Aid-Qua3>3.0.Co;2-Z  0.547
1999 Iyengar SS, Parker GA, Kouri DJ, Hoffman DK. Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H3+ The Journal of Chemical Physics. 110: 10283-10298. DOI: 10.1063/1.478962  0.55
1996 Huang Y, Iyengar SS, Kouri DJ, Hoffman DK. 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 Journal of Chemical Physics. 105: 927-939. DOI: 10.1063/1.471936  0.52
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