97 Publications (Page 1 of 4)
2023
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics
Iyengar, Srinivasan S⋅Iyengar, Srinivasan S⋅Kumar, Anup⋅Kumar, Anup⋅Saha, Debadrita⋅Saha, Debadrita⋅Sabry, Amr and Sabry, Amr
Journal of Chemical Theory and Computation, vol. 19, (no. 18), Sep 26, 2023. | Journal Article
2022
Graph-|Q⟩⟨C|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth Performance
Zhang, Juncheng H and Iyengar, Srinivasan S
Journal of Chemical Theory and Computation, vol. 18, (no. 5), May 10, 2022. | Journal Article
2021
Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions
Kumar, Anup⋅DeGregorio, Nicole and Iyengar, Srinivasan S
Journal of Chemical Theory and Computation, vol. 17, (no. 11), Nov 9, 2021. | Journal Article
 
Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators
Saha, Debadrita⋅Saha, Debadrita⋅Saha, Debadrita⋅Iyengar, Srinivasan S⋅Iyengar, Srinivasan S⋅Iyengar, Srinivasan S⋅Richerme, Philip⋅Richerme, Philip⋅Richerme, Philip⋅Smith, Jeremy M⋅Smith, Jeremy M⋅Smith, Jeremy M⋅Sabry, Amr⋅Sabry, Amr and Sabry, Amr
Journal of Chemical Theory and Computation, vol. 17, (no. 11), Nov 9, 2021. | Journal Article
2020
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
DeGregorio, Nicole and Iyengar, Srinivasan S
Faraday Discussions, vol. 221, pp. 379-405, 2020. | Journal Article
 
Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule–Surface Interactions
Ricard, Timothy C and Iyengar, Srinivasan S
Journal of Chemical Theory and Computation, vol. 16, (no. 8), Aug 11, 2020. | Journal Article
2019
Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition
DeGregorio, Nicole and Iyengar, Srinivasan S
Journal of Chemical Theory and Computation, vol. 15, (no. 5), May 14, 2019. | Journal Article
 
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 dynamics
Iyengar, Srinivasan S and De Gregorio, Nicole
Faraday Discussions, 2019-00-00. | Journal Article
 
Mechanical properties of tungsten irradiated with high-energy protons and spallation neutrons
Habainy, Jemila⋅Dai, Yong⋅Lee, Yongjoong and Iyengar, Srinivasan
Journal of Nuclear Materials, vol. 514, pp. 195, February 2019. | Journal Article
 
Spectroscopic signatures of quantum effects: general discussion
Alvertis, Antonios M⋅Barford, William⋅Bourne Worster, Susannah⋅Burghardt, Irene⋅Chin, Alex⋅Datta, Animesh⋅Dijkstra, Arend⋅Fay, Thomas⋅Fielding, Helen⋅Grünbaum, Tobias⋅Habershon, Scott⋅Hammes-Schiffer, Sharon⋅Iyengar, Srinivasan⋅Jones, Alex R⋅Komarova, Ksenia⋅Léonard, Jérémie⋅Litman, Yair⋅Picconi, David⋅Plant, Dave⋅Schile, Addison⋅Scholes, Gregory D⋅Segarra-Martí, Javier⋅Segatta, Francesco⋅Troisi, Alessandro and Worth, Graham
Faraday discussions, vol. 221, pp. 349, 20191216. | Journal Article
 
Zero-point energy and tunnelling: general discussion
Althorpe, Stuart C⋅Alvertis, Antonios M⋅Barford, William⋅Benson, Raz L⋅Burghardt, Irene⋅Giannini, Samuele⋅Habershon, Scott⋅Hammes-Schiffer, Sharon⋅Hay, Sam⋅Iyengar, Srinivasan⋅Kelly, Aaron⋅Komarova, Ksenia⋅Lawrence, Joseph⋅Litman, Yair⋅Martens, Craig⋅Maurer, Reinhard J⋅Plant, Dave⋅Rossi, Mariana⋅Sakaushi, Ken⋅Schile, Addison⋅Sturniolo, Simone⋅Tew, David P⋅Trenins, George and Worth, Graham
Faraday discussions, vol. 221, pp. 5, 20191216. | Journal Article
2018
Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree–Fock Accuracy
Ricard, Timothy C⋅Haycraft, Cody and Iyengar, Srinivasan S
Journal of Chemical Theory and Computation, vol. 14, (no. 6), Jun 12, 2018. | Journal Article
 
Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions
DeGregorio, Nicole and Iyengar, Srinivasan S
Journal of Chemical Theory and Computation, vol. 14, (no. 1), Jan 9, 2018. | Journal Article
 
Efficiently capturing weak interactions in ab initio molecular dynamics with on the fly basis set extrapolation.
Ricard, Timothy C and Iyengar, Srinivasan Sesha
Journal of chemical theory and computation, October 18, 2018. | Journal Article
 
Exotic electronic structures of Sm x Ce 3-x O y (x = 0-3; y = 2-4) clusters and the effect of high neutral density of low-lying states on photodetachment transition intensities
Topolski, Josey E⋅Topolski, Josey E⋅Kafader, Jared O⋅Kafader, Jared O⋅Marrero-Colon, Vicmarie⋅Marrero-Colon, Vicmarie⋅Iyengar, Srinivasan S⋅Iyengar, Srinivasan S⋅Hratchian, Hrant P⋅Hratchian, Hrant P⋅Jarrold, Caroline Chick and Jarrold, Caroline Chick
The Journal of chemical physics, vol. 149, (no. 5), pp. 054305, 2018-Aug-07. | Journal Article
 
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.
Topolski, Josey E⋅Kafader, Jared O⋅Marrero-Colon, Vicmarie⋅Iyengar, Srinivasan S⋅Hratchian, Hrant P and Jarrold, Caroline Chick
The Journal of chemical physics, vol. 149, (no. 5), pp. 054305, August 7, 2018. | Journal Article
 
Formation of oxide layers on tungsten at low oxygen partial pressures
Habainy, Jemila⋅Iyengar, Srinivasan⋅Surreddi, Kumar Babu⋅Lee, Yongjoong and Dai, Yong
Journal of Nuclear Materials, vol. 506, (no. SI), pp. 34, 2018-08-01. | Journal Article
 
Photoelectrons Are Not Always Quite Free.
Mason, Jarrett L⋅Topolski, Josey E⋅Ewigleben, Joshua C⋅Iyengar, Srinivasan Sesha and Jarrold, Caroline Chick
The journal of physical chemistry letters, December 20, 2018. | Journal Article
2017
Efficient and adaptive methods for computing accurate potential surfaces for quantum nuclear effects: Applications to hydrogen transfer reactions.
DeGregorio, Nicole and Iyengar, Srinivasan Sesha
Journal of chemical theory and computation, November 28, 2017. | Journal Article
 
Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions
DeGregorio, Nicole and Iyengar, Srinivasan S
Journal of chemical theory and computation, 2017-Dec-19. | Journal Article
 
Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure.
Haycraft, Cody⋅Li, Junjie and Iyengar, Srinivasan S
Journal of chemical theory and computation, vol. 13, (no. 5), pp. 1887-1901, May 9, 2017. | Journal Article
 
Formation of oxide layers on tungsten at low oxygen partial pressures
Habainy, Jemila⋅Iyengar, Srinivasan⋅Surreddi, Kumar Babu⋅Lee, Yongjoong and Dai, Yong
Journal of Nuclear Materials, 2017-12-14. | Journal Article
 
In-situ heat treatment study on the nanocrystalline Cr 2 O 3 film using an environmental scanning electron microscope
Wang, Tie Gang⋅Dong, Yu⋅Liu, Yanmei⋅Iyengar, Srinivasan⋅Kim, Kwang Ho and Yang, Zubing
Coatings, vol. 7, (no. 12), 2017. | Journal Article
 
In-Situ Heat Treatment Study on the Nanocrystalline Cr2O3 Film Using an Environmental Scanning Electron Microscope
Wang, Tie-Gang⋅Dong, Yu⋅Liu, Yanmei⋅Iyengar, Srinivasan⋅Kim, Kwang and Yang, Zubing
Coatings, vol. 7, (no. 12), pp. 225, 2017-12-08. | Journal Article
 
Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C 2 H 5 + and C 3 H 3
Sager, LeeAnn M and Iyengar, Srinivasan S
Physical chemistry chemical physics : PCCP, vol. 19, (no. 40), pp. 27801, 2017-Oct-18. | Journal Article