/Outputs/OutputsPublicationspub009 - MolModa: Accessible and secure molecular docking in a web browser10 May 2024·190 words·1 minpub008 - From byte to bench to bedside: Molecular dynamics simulations and drug discovery29 December 2023·109 words·1 minpub007 - Modeling molecular ensembles with gradient-domain machine learning force fields17 May 2023·286 words·2 minspub006 - Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen28 May 2022·281 words·2 minspub005 - Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states14 February 2022·289 words·2 minspub004 - Computationally guided searches for efficient catalysts through chemical/materials space: Progress and outlook19 February 2021·200 words·1 minpub003 - Quantifying uncertainties in solvation procedures for modeling aqueous phase reaction mechanisms4 January 2021·343 words·2 minspub002 - First-principles modeling of chemistry in mixed solvents: Where to go from here?7 April 2020·245 words·2 minspub001 - Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals17 October 2019·186 words·1 min
pub009 - MolModa: Accessible and secure molecular docking in a web browser10 May 2024·190 words·1 min
pub008 - From byte to bench to bedside: Molecular dynamics simulations and drug discovery29 December 2023·109 words·1 min
pub007 - Modeling molecular ensembles with gradient-domain machine learning force fields17 May 2023·286 words·2 mins
pub006 - Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen28 May 2022·281 words·2 mins
pub005 - Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states14 February 2022·289 words·2 mins
pub004 - Computationally guided searches for efficient catalysts through chemical/materials space: Progress and outlook19 February 2021·200 words·1 min
pub003 - Quantifying uncertainties in solvation procedures for modeling aqueous phase reaction mechanisms4 January 2021·343 words·2 mins
pub002 - First-principles modeling of chemistry in mixed solvents: Where to go from here?7 April 2020·245 words·2 mins
pub001 - Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals17 October 2019·186 words·1 min