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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|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 IyengarThe 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 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 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 IyengarPageof 100