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Journal 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 7, 2023
Quantum Computing with DartboardsIshaan Ganti, 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 IyengarThe Journal of Physical Chemistry. A|April 16, 2011
Quantum wavepacket ab initio molecular dynamics for extended systemsXiaohu Li, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 18, 2015
Ab Initio Molecular Dynamics Using Recursive, Spatially Separated, Overlapping Model Subsystems Mixed within an ONIOM-Based Fragmentation Energy Extrapolation TechniqueJunjie Li, Srinivasan S IyengarJournal of Chemical Theory and Computation|April 26, 2023
Analogy between Boltzmann Machines and Feynman Path IntegralsSrinivasan S Iyengar, Sabre KaisJournal 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 IyengarJournal of Chemical Theory and Computation|September 27, 2019
Fragment-Based Electronic Structure for Potential Energy Surfaces Using a Superposition of Fragmentation TopologiesAnup Kumar, Srinivasan S IyengarThe Journal of Chemical Physics|April 20, 2005
Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systemsSrinivasan S Iyengar, Jacek JakowskiJournal 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 IyengarPageof 7