Select Publications
Conference Papers
2017, 'Phosphorus and sulfur- ylide mediated C(sp3)-C(sp3)-coupling reactions', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, DC, Washington, presented at 254th National Meeting and Exposition of the American-Chemical-Society (ACS) on Chemistry's Impact on the Global Economy, DC, Washington, 20 August 2017 - 24 August 2017, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000429556701870&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
,2015, 'MoD-QM/MM structural refinement method: Characterization of hydrogen bonding in the Oxytricha nova G-quadruplex', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000411183303790&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
,Preprints
2023, Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk, , http://dx.doi.org/10.26434/chemrxiv-2023-ncx12-v2
,2023, Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk, , http://dx.doi.org/10.26434/chemrxiv-2023-ncx12
,2023, Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set, , http://dx.doi.org/10.26434/chemrxiv-2023-r0phz
,2022, Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models, , http://dx.doi.org/10.26434/chemrxiv-2022-qzpv9
,2021, Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions, , http://dx.doi.org/10.26434/chemrxiv.14745510.v1
,2021, Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions, , http://dx.doi.org/10.26434/chemrxiv.14745510
,2019, Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols, , http://dx.doi.org/10.26434/chemrxiv.10317947.v1
,2019, Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols, , http://dx.doi.org/10.26434/chemrxiv.10317947
,2019, Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion, , http://dx.doi.org/10.26434/chemrxiv.9639227
,2019, Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion, , http://dx.doi.org/10.26434/chemrxiv.9639227.v1
,2018, Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions, , http://dx.doi.org/10.26434/chemrxiv.6011096.v1
,2018, Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions, , http://dx.doi.org/10.26434/chemrxiv.6011096
,2017, Eigenvector Centrality Distribution for Characterization of Protein Allosteric Pathways, , http://dx.doi.org/10.48550/arxiv.1706.02327
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