Srinivasan S Iyengar

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 29

Top Topics

Machine Learning

Molecular Dynamics

Energy Transfer

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The journal of physical chemistry letters

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Srinivasan S Iyengar, H Bernhard Schlegel, Isaiah Sumner, Junjie Li
Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics. The journal of physical chemistry. A (2024)
Anurag Dwivedi, Miguel Angel Lopez-Ruiz, Srinivasan S Iyengar
Resource Optimization for Quantum Dynamics with Tensor Networks: Quantum and Classical Algorithms. The journal of physical chemistry. A (2024)
Srinivasan S Iyengar, H Bernhard Schlegel, Isaiah Sumner, Junjie Li
Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular Dynamics. The journal of physical chemistry. A 128 (27) (2024)
Srinivasan S Iyengar, Timothy C Ricard, Xiao Zhu
Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing. The journal of physical chemistry. A (2024)
Anurag Dwivedi, Miguel Angel Lopez-Ruiz, Srinivasan S Iyengar
Resource Optimization for Quantum Dynamics with Tensor Networks: Quantum and Classical Algorithms. The journal of physical chemistry. A 128 (32) (2024)
Srinivasan S Iyengar, Timothy C Ricard, Xiao Zhu
Reformulation of All ONIOM-Type Molecular Fragmentation Approaches and Many-Body Theories Using Graph-Theory-Based Projection Operators: Applications to Dynamics, Molecular Potential Surfaces, Machine Learning, and Quantum Computing. The journal of physical chemistry. A 128 (2) (2024)
Ishaan Ganti, Srinivasan S Iyengar
Quantum Computing with Dartboards. The journal of physical chemistry. A (2023)
Srinivasan S Iyengar, Sabre Kais
Analogy between Boltzmann Machines and Feynman Path Integrals. Journal of chemical theory and computation (2023)
Srinivasan S Iyengar, Anup Kumar, Debadrita Saha, Amr Sabry
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics. Journal of chemical theory and computation (2023)
Timothy C Ricard, Xiao Zhu, Srinivasan S Iyengar
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning. Journal of chemical theory and computation (2023)
Srinivasan S Iyengar, Sabre Kais
Analogy between Boltzmann Machines and Feynman Path Integrals. Journal of chemical theory and computation 19 (9) (2023)
Srinivasan S Iyengar, Juncheng Harry Zhang, Debadrita Saha, Timothy C Ricard
Graph-| Q ⟩⟨ C |: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic Structure. The journal of physical chemistry. A (2023)
Philip Richerme, Melissa C Revelle, Christopher G Yale, Daniel Lobser, Ashlyn D Burch, Susan M Clark, Debadrita Saha, Miguel Angel Lopez-Ruiz, Anurag Dwivedi, Jeremy M Smith, Sam A Norrell, Amr Sabry, Srinivasan S Iyengar
Quantum Computation of Hydrogen Bond Dynamics and Vibrational Spectra. The journal of physical chemistry letters (2023)
Anup Kumar, Nicole DeGregorio, Timothy Ricard, Srinivasan S Iyengar
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 (2022)
Xiao Zhu, Srinivasan S Iyengar
Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning Protocol. Journal of chemical theory and computation 18 (9) (2022)
Juncheng Harry Zhang, Srinivasan S Iyengar
Graph-| Q ⟩⟨ C |, 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 18 (5) (2022)
Anup Kumar, Nicole DeGregorio, Srinivasan S Iyengar
Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions. Journal of chemical theory and computation 17 (11) (2021)
Debadrita Saha, Srinivasan S Iyengar, Philip Richerme, Jeremy M Smith, Amr Sabry
Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators. Journal of chemical theory and computation 17 (11) (2021)
Juncheng Harry Zhang, Timothy C Ricard, Cody Haycraft, Srinivasan S Iyengar
Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms. Journal of chemical theory and computation 17 (5) (2021)
Timothy C Ricard, Srinivasan S Iyengar
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 16 (8) (2020)
Anup Kumar, Srinivasan S Iyengar
Fragment-Based Electronic Structure for Potential Energy Surfaces Using a Superposition of Fragmentation Topologies. Journal of chemical theory and computation 15 (11) (2019)
Nicole DeGregorio, Srinivasan S Iyengar
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 (5) (2019)
Josey E Topolski, Jared O Kafader, Vicmarie Marrero-Colon, Srinivasan S Iyengar, Hrant P Hratchian, Caroline Chick Jarrold
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. The Journal of chemical physics 149 (5) (2018)
Timothy C Ricard, Srinivasan S Iyengar
Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set Extrapolation. Journal of chemical theory and computation 14 (11) (2018)
Jarrett L Mason, Josey E Topolski, Joshua Ewigleben, Srinivasan S Iyengar, Caroline Chick Jarrold
Photoelectrons Are Not Always Quite Free. The journal of physical chemistry letters 10 (2) (2018)
Timothy C Ricard, Cody Haycraft, Srinivasan S Iyengar
Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree-Fock Accuracy. Journal of chemical theory and computation 14 (6) (2018)
Jared O Kafader, Josey E Topolski, Vicmarie Marrero-Colon, Srinivasan S Iyengar, Caroline Chick Jarrold
The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce-Sm oxide clusters. The Journal of chemical physics 146 (19) (2018)
Nicole DeGregorio, Srinivasan S Iyengar
Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions. Journal of chemical theory and computation 14 (1) (2017)
Cody Haycraft, Junjie Li, Srinivasan S Iyengar
Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic Structure. Journal of chemical theory and computation 13 (5) (2017)