Events

Scaling Limit of the 2d Discrete Gaussian Model

Bridging Scales in Structural Biology via Integration of Multiscale Modeling, Enhanced Sampling, and Experimental Data

Integrating Machine Learning and Molecular Modeling for Drug Design

Toward Accurate Ab Initio Molecular Dynamics on Many Electronic States

How AI is Revolutionizing Chemistry Research

Accelerating and Improving Computational Chemistry with Artificial Intelligence/Machine Learning

Rational Design of Fe-Based Catalysts for Fischer-Tropsch Synthesis from Theoretical Prediction to Experimental Confirmation

Structural Analysis and Identification of Frequent Hitters Based on Artificial Intelligence

On Disconnection and the Bubble Set for Random Interlacements

When Does Photodissociation Become Photoisomerization? When Solvents Become Part of Solute Chemical Identity?

Extending the Timescales of Nonadiabatic Dynamics in Nanoscale Systems

QM/MM Investigation of Enzyme-Catalyzed Protein Methylation Reactions