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The Journal of Physical Chemistry. B|May 16, 2025
Implicit Solvent Sample-Based Quantum DiagonalizationDanil Kaliakin, Akhil Shajan, Fangchun Liang, et al.Journal of Chemical Theory and Computation|June 15, 2026
Quantum-Centric Alchemical Free Energy CalculationsMilana Bazayeva, Zhen Li, Danil Kaliakin, et al.Journal of Chemical Theory and Computation|June 4, 2026
Molecular Quantum Computations on a ProteinAkhil Shajan, Danil Kaliakin, Fangchun Liang, et al.Communications Physics|October 13, 2025
Accurate quantum-centric simulations of intermolecular interactionsDanil Kaliakin, Akhil Shajan, Fangchun Liang, et al.Research Square|April 1, 2025
Accurate quantum-centric simulations of supramolecular interactionsDanil Kaliakin, Akhil Shajan, Javier Robledo Moreno, et al.Journal of Chemical Theory and Computation|July 8, 2025
Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding TheoryAkhil Shajan, Danil Kaliakin, Abhishek Mitra, et al.Journal of Chemical Theory and Computation|October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry OptimizersAkhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.Accounts of Chemical Research|August 8, 2014
Using quantum mechanical approaches to study biological systemsKenneth M MerzJournal of Chemical Theory and Computation|May 15, 2010
Limits of Free Energy Computation for Protein-Ligand InteractionsKenneth M MerzJournal of Chemical Theory and Computation|August 2, 2025
Population Dynamics of a Photon-Only Molecular Motor Shows That Mode Synchronization and Transient Binding Determine the Rotary Quantum EfficiencyAlejandro Blanco-Gonzalez, Danil Kaliakin, Michael Filatov Gulak, et al.Pageof 24