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Journal of Molecular Graphics & Modelling|August 4, 2017
Molecular dynamics simulations reveal a new role for a conserved active site asparagine in a ubiquitin-conjugating enzymeR Hunter Wilson, Serban Zamfir, Isaiah SumnerJournal of Chemical Theory and Computation|April 1, 2017
Efficient, "On-the-Fly", Born-Oppenheimer and Car-Parrinello-type Dynamics with Coupled Cluster Accuracy through Fragment Based Electronic StructureCody Haycraft, Junjie Li, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 19, 2015
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)Junjie Li, Xiaohu Li, Srinivasan S IyengarThe Journal of Physical Chemistry. A|March 10, 2026
Vibrational Properties of Hydroperoxyl Radical-Water Clusters Using Quantum Algorithms for Wavepacket DynamicsAnurag Dwivedi, Debadrita Saha, Srinivasan S IyengarJournal of Chemical Theory and Computation|October 8, 2021
Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple DimensionsAnup Kumar, Nicole DeGregorio, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 25, 2015
Shannon Entropy Based Time-Dependent Deterministic Sampling for Efficient "On-the-Fly" Quantum Dynamics and Electronic StructureDavid Hocker, Xiaohu Li, Srinivasan S IyengarJournal of Chemical Theory and Computation|April 2, 2025
Quantum Circuit and Mapping Algorithms for Wavepacket Dynamics: Case Study of Anharmonic Hydrogen Bonds in Protonated and Hydroxide Water ClustersDebadrita Saha, Philip Richerme, Srinivasan S IyengarFEBS Letters|May 24, 2015
Mechanical dissociation of the M-band titin/obscurin complex is directionally dependentTracy A Caldwell, Isaiah Sumner, Nathan T WrightJournal of Chemical Theory and Computation|May 18, 2018
Adaptive, Geometric Networks for Efficient Coarse-Grained Ab Initio Molecular Dynamics with Post-Hartree-Fock AccuracyTimothy C Ricard, Cody Haycraft, Srinivasan S IyengarThe Journal of Physical Chemistry. A|May 16, 2007
Can the four-coordinated, penta-valent oxygen in hydroxide water clusters be detected through experimental vibrational spectroscopy?Xiaohu Li, Virginia E Teige, Srinivasan S IyengarPageof 7