Showing results (1-10 of 96) with videos related to
Sort By:
Pageof 10
The Journal of Physical Chemistry. B|June 6, 2008
Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspectiveSrinivasan S Iyengar, Isaiah Sumner, Jacek JakowskiJournal of Chemical Theory and Computation|December 3, 2015
Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling TechniqueJacek Jakowski, Isaiah Sumner, 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|August 31, 2012
Analysis of Hydrogen Tunneling in an Enzyme Active Site using von Neumann MeasurementsIsaiah Sumner, 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. B|July 31, 2012
Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare eventsPrasad Phatak, Isaiah Sumner, Srinivasan S IyengarThe Journal of Physical Chemistry. A|July 1, 2024
Rare Events Sampling Methods for Quantum and Classical Ab Initio Molecular DynamicsSrinivasan S Iyengar, H Bernhard Schlegel, Isaiah Sumner, et al.The Journal of Chemical Physics|June 18, 2009
Liouville-von Neumann molecular dynamicsJacek Jakowski, Keiji MorokumaJournal of the American Chemical Society|December 18, 2003
Theoretical analysis of the electronic structure and bonding stability of the TCNE dimer dianion (TCNE) 2 2-Jacek Jakowski, Jack SimonsPageof 10