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Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Entropy as a tool for crystal discovery

Predicting polymorphism in molecular crystals using orientational entropy

Extending the Scope of the Density Overlap Region Indicator

Activated Dissociation of HCl on Au(111)

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Extending the Scope of the Density Overlap Region Indicator

Activated Dissociation of HCl on Au(111)

Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water

Entropy as a tool for crystal discovery

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Predicting polymorphism in molecular crystals using orientational entropy

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems