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The Journal of Chemical Physics|June 6, 2008
Insights from first principles molecular dynamics studies toward infrared multiple-photon and single-photon action spectroscopy: case study of the proton-bound dimethyl ether dimerXiaohu Li, David T Moore, Srinivasan S IyengarThe Journal of Physical Chemistry. A|January 5, 2024
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 ComputingSrinivasan S Iyengar, Timothy C Ricard, Xiao ZhuJournal of Chemical Theory and Computation|November 29, 2023
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine LearningTimothy C Ricard, Xiao Zhu, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 4, 2022
Graph-Theoretic Molecular Fragmentation for Potential Surfaces Leads Naturally to a Tensor Network Form and Allows Accurate and Efficient Quantum Nuclear DynamicsAnup Kumar, Nicole DeGregorio, Timothy Ricard, et al.The Journal of Physical Chemistry. A|August 5, 2024
Resource Optimization for Quantum Dynamics with Tensor Networks: Quantum and Classical AlgorithmsAnurag Dwivedi, Miguel Angel Lopez-Ruiz, Srinivasan S IyengarJournal of Chemical Theory and Computation|September 13, 2023
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical DynamicsSrinivasan S Iyengar, Anup Kumar, Debadrita Saha, et al.The Journal of Physical Chemistry. A|January 17, 2019
Far-Infrared Synchrotron Spectroscopy and Quantum Chemical Calculations of the Potentially Important Interstellar Molecule, 2-ChloroethanolRebekah M Soliday, Hayley Bunn, Isaiah Sumner, et al.Journal of the American Chemical Society|October 16, 2024
Quantum Nuclear Dynamics on a Distributed Set of Ion-Trap Quantum Computing SystemsAnurag Dwivedi, A J Rasmusson, Philip Richerme, et al.Physical Chemistry Chemical Physics : PCCP|October 14, 2016
A Grotthuss-like proton shuttle in the anomalous C<sub>2</sub>H<sub>3</sub><sup>+</sup> carbocation: energetic and vibrational properties for isotopologuesJunjie Li, Alexander B Pacheco, Krishnan Raghavachari, et al.The Journal of Physical Chemistry. B|May 12, 2025
The Lysine Deprotonation Mechanism in a Ubiquitin Conjugating EnzymeAlexis J Wathan, Nicole M Deschene, Joseph M Litz, et al.Pageof 7