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pub009 - MolModa: Accessible and secure molecular docking in a web browser
·184 words·1 min
pub008 - From byte to bench to bedside: Molecular dynamics simulations and drug discovery
·109 words·1 min
pub007 - Modeling molecular ensembles with gradient-domain machine learning force fields
·286 words·2 mins
pub006 - Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
·281 words·2 mins
pub005 - Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
·289 words·2 mins
pub004 - Computationally guided searches for efficient catalysts through chemical/materials space: Progress and outlook
·200 words·1 min
pub003 - Quantifying uncertainties in solvation procedures for modeling aqueous phase reaction mechanisms
·343 words·2 mins
pub002 - First-principles modeling of chemistry in mixed solvents: Where to go from here?
·245 words·2 mins
pub001 - Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
·186 words·1 min