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Journal of Chemical Information and Modeling|June 7, 2022
On the Possibility That Bond Strain Is the Mechanism of RING E3 Activation in the E2-Catalyzed Ubiquitination ReactionJay-Anne K Johnson, Isaiah SumnerThe Journal of Chemical Physics|September 9, 2004
Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysisSrinivasan S Iyengar, Michael J FrischThe 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 IyengarJournal of Chemical Theory and Computation|June 26, 2020
Efficient and Accurate Approach To Estimate Hybrid Functional and Large Basis-Set Contributions to Condensed-Phase Systems and Molecule-Surface InteractionsTimothy C Ricard, Srinivasan S IyengarJournal of Chemical Theory and Computation|October 19, 2018
Efficiently Capturing Weak Interactions in ab Initio Molecular Dynamics with on-the-Fly Basis Set ExtrapolationTimothy C Ricard, Srinivasan S IyengarPhysical Chemistry Chemical Physics : PCCP|October 10, 2017
Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C<sub>2</sub>H<sub>5</sub><sup>+</sup> and C<sub>3</sub>H<sub>3</sub><sup></sup>LeeAnn M Sager, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 24, 2015
Constructing Periodic Phase Space Orbits from ab Initio Molecular Dynamics Trajectories to Analyze Vibrational Spectra: Case Study of the Zundel (H5O2(+)) CationScott M Dietrick, Srinivasan S IyengarJournal of Chemical Theory and Computation|April 12, 2022
Graph-|<i>Q</i>⟩⟨<i>C</i>|, a Graph-Based Quantum/Classical Algorithm for Efficient Electronic Structure on Hybrid Quantum/Classical Hardware Systems: Improved Quantum Circuit Depth PerformanceJuncheng Harry Zhang, 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 IyengarJournal of Chemical Theory and Computation|November 21, 2015
A Multiwavelet Treatment of the Quantum Subsystem in Quantum Wavepacket Ab Initio Molecular Dynamics through an Hierarchical Partitioning of Momentum SpaceAlexander H Prociuk, Srinivasan S IyengarPageof 7