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Journal of Chemical Theory and Computation
|
August 7, 2019
EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
Susanta Das, Mor Shimshi, Keren Raz, et al.
ACS Omega
|
September 29, 2025
Structural Bias Effect On Azidation at C‑1 and C‑2 of Alkyl-3,6-anhydro‑d‑hexofuranosides: Synthetic Approach to Natural Products and Derivatives
Ratul Hore, Koushik Bit, Rajatava Pan, et al.
Journal of Chemical Theory and Computation
|
June 4, 2026
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang, 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 Theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra, et al.
Journal of the American Society for Mass Spectrometry
|
April 4, 2022
<i>In Silico</i> Collision Cross Section Calculations to Aid Metabolite Annotation
Susanta Das, Kiyoto Aramis Tanemura, Laleh Dinpazhoh, et al.
Research Square
|
April 1, 2025
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno, et al.
Communications Physics
|
October 13, 2025
Accurate quantum-centric simulations of intermolecular interactions
Danil Kaliakin, Akhil Shajan, Fangchun Liang, et al.
Chemical Reviews
|
May 12, 2021
Quantum Chemistry Calculations for Metabolomics
Ricardo M Borges, Sean M Colby, Susanta Das, et al.
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of 3
Search research articles
Search
Showing results (21-30 of 28) with videos related to
Sort By:
Page
of 3
You have reached the last page of results.
This site can display upto 28 results.
Journal of Chemical Theory and Computation
|
August 7, 2019
EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
Susanta Das, Mor Shimshi, Keren Raz, et al.
ACS Omega
|
September 29, 2025
Structural Bias Effect On Azidation at C‑1 and C‑2 of Alkyl-3,6-anhydro‑d‑hexofuranosides: Synthetic Approach to Natural Products and Derivatives
Ratul Hore, Koushik Bit, Rajatava Pan, et al.
Journal of Chemical Theory and Computation
|
June 4, 2026
Molecular Quantum Computations on a Protein
Akhil Shajan, Danil Kaliakin, Fangchun Liang, 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 Theory
Akhil Shajan, Danil Kaliakin, Abhishek Mitra, et al.
Journal of the American Society for Mass Spectrometry
|
April 4, 2022
<i>In Silico</i> Collision Cross Section Calculations to Aid Metabolite Annotation
Susanta Das, Kiyoto Aramis Tanemura, Laleh Dinpazhoh, et al.
Research Square
|
April 1, 2025
Accurate quantum-centric simulations of supramolecular interactions
Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno, et al.
Communications Physics
|
October 13, 2025
Accurate quantum-centric simulations of intermolecular interactions
Danil Kaliakin, Akhil Shajan, Fangchun Liang, et al.
Chemical Reviews
|
May 12, 2021
Quantum Chemistry Calculations for Metabolomics
Ricardo M Borges, Sean M Colby, Susanta Das, et al.
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of 3