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6 results in Keywords: multiscale

Theoretical and Computational Chemistry

Quantitative Ranking of Ligand Binding Kinetics with a Multiscale Milestoning Simulation Approach

Benjamin R. Jagger, Christoper T. Lee, Rommie Amaro

Version 1 posted 02 July 2018

661

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Theoretical and Computational Chemistry

Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry

Duo Song, Eric Bylaska, Maria Sushko, Kevin Rosso

Version 1 posted 25 September 2023

258

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Nickel Dynamics Switch the Selectivity of CO2 Hydrogenation

José Manuel González-Acosta, Albert Sabadell-Rendón, Kamila Kaźmierczak, Florian Euzenat, Nicolas Montroussier, Daniel Curulla-Ferré, Núria López

Version 1 posted 19 July 2024

236

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Materials Science

Molecular analysis and design using multimodal generative artificial intelligence via multi-agent modeling

Isabella Stewart, Markus Buehler

Version 1 posted 16 April 2024

437

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Biological and Medicinal Chemistry

Perspective on Integrative Simulations of Bioenergetic Domains

Mohammad Mehdi Pirnia, Ranel Maqdisi, Sumit Mital, Melih Sener, Abhishek Singharoy

Version 1 posted 07 November 2023

292

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Theoretical and Computational Chemistry

Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

Aleksandr Mikhalev, Michele Nottoli, Benjamin Stamm

Version 1 posted 20 June 2022

220

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