Outputs

pub009 - MolModa: Accessible and secure molecular docking in a web browser

pub008 - From byte to bench to bedside: Molecular dynamics simulations and drug discovery

pub007 - Modeling molecular ensembles with gradient-domain machine learning force fields

pub006 - Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

pub005 - Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

pub004 - Computationally guided searches for efficient catalysts through chemical/materials space: Progress and outlook

pub003 - Quantifying uncertainties in solvation procedures for modeling aqueous phase reaction mechanisms

pub002 - First-principles modeling of chemistry in mixed solvents: Where to go from here?

pub001 - Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals