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Journal of Chemical Theory and Computation|April 20, 2019
Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network DecompositionNicole DeGregorio, Srinivasan S IyengarFaraday Discussions|October 9, 2019
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 effectsNicole DeGregorio, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 29, 2017
Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer ReactionsNicole DeGregorio, 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 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 Chemical Physics|September 17, 2005
Dynamical effects on vibrational and electronic spectra of hydroperoxyl radical water clustersSrinivasan S IyengarThe Journal of Chemical Physics|November 16, 2010
Quantum wavepacket ab initio molecular dynamics: generalizations using an extended Lagrangian treatment of diabatic states coupled through multireference electronic structureXiaohu Li, Srinivasan S IyengarJournal of Chemical Theory and Computation|August 22, 2022
Graph Theoretic Molecular Fragmentation for Multidimensional Potential Energy Surfaces Yield an Adaptive and General Transfer Machine Learning ProtocolXiao Zhu, Srinivasan S IyengarThe Journal of Physical Chemistry. A|September 27, 2007
Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effectsIsaiah Sumner, Srinivasan S IyengarThe Journal of Chemical Physics|August 14, 2008
Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theoryIsaiah Sumner, Srinivasan S IyengarPageof 6