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Journal of Chemical Theory and Computation|April 23, 2021
Weighted-Graph-Theoretic Methods for Many-Body Corrections within ONIOM: Smooth AIMD and the Role of High-Order Many-Body TermsJuncheng Harry Zhang, Timothy C Ricard, Cody Haycraft, et al.The Journal of Physical Chemistry. A|October 31, 2023
Graph-|<i>Q</i>⟩⟨<i>C</i>|: A Quantum Algorithm with Reduced Quantum Circuit Depth for Electronic StructureSrinivasan S Iyengar, Juncheng Harry Zhang, Debadrita Saha, et al.The Journal of Physical Chemistry. B|June 17, 2015
Active Site Dynamical Effects in the Hydrogen Transfer Rate-limiting Step in the Catalysis of Linoleic Acid by Soybean Lipoxygenase-1 (SLO-1): Primary and Secondary Isotope ContributionsPrasad Phatak, Jordan Venderley, John Debrota, 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.Journal of Chemical Theory and Computation|October 25, 2021
Mapping Quantum Chemical Dynamics Problems to Spin-Lattice SimulatorsDebadrita Saha, Srinivasan S Iyengar, Philip Richerme, 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 Chemical Physics|July 2, 2010
Isotope dependent, temperature regulated, energy repartitioning in a low-barrier, short-strong hydrogen bonded clusterXiaohu Li, Jos Oomens, John R Eyler, et al.Biochemistry|January 21, 2016
The Disulfide Bonds within BST-2 Enhance Tensile Strength during Viral TetheringKelly E Du Pont, Aidan M McKenzie, Oleksandr Kokhan, 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.Journal of Computational Chemistry|May 10, 2019
A conserved asparagine in a ubiquitin-conjugating enzyme positions the substrate for nucleophilic attackWalker M Jones, Aaron G Davis, R Hunter Wilson, et al.Pageof 7