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The Journal of Chemical Physics|August 7, 2010
A multistage ab initio quantum wavepacket dynamics formalism for electronic structure and dynamics in open systemsAlexander B Pacheco, Srinivasan S IyengarThe Journal of Chemical Physics|February 24, 2011
Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: momentum representation, coupled electron-nuclear dynamics, and external fieldsAlexander B Pacheco, Srinivasan S IyengarPhysical 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. A|July 19, 2008
Experimental and ab initio dynamical investigations of the kinetics and intramolecular energy transfer mechanisms for the OH + 1,3-butadiene reaction between 263 and 423 K at low pressureDeepali Vimal, Alexander B Pacheco, Srinivasan S Iyengar, et al.The Journal of Physical Chemistry. A|March 10, 2012
"Pump-probe" atom-centered density matrix propagation studies to gauge anharmonicity and energy repartitioning in atmospheric reactive adducts: case study of the OH + isoprene and OH + butadiene reaction intermediatesAlexander B Pacheco, Scott M Dietrick, Philip S Stevens, et al.The Journal of Physical Chemistry. A|December 7, 2011
Influence of water on anharmonicity, stability, and vibrational energy distribution of hydrogen-bonded adducts in atmospheric reactions: case study of the OH + isoprene reaction intermediate using ab initio molecular dynamicsScott M Dietrick, Alexander B Pacheco, Prasad Phatak, 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 IyengarPageof 6