Area of research
Materials Chemistry · Organic Chemistry
Research interest
Research interests include Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, Machine Learning in Materials Science, and Catalytic C–H Functionalization Methods.
Connecting chemical and protein sequence space to predict biocatalytic reactions.
Rethinking chemical research in the age of large language models.
Vibrationally Assisted Tunneling through the Bread of a Proton Sandwich─Connections to Dynamic Matching.
Autonomous chemical research with large language models.
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis.
Guided discovery of chemical reaction pathways with imposed activation.
Data-science driven autonomous process optimization
Data-Driven Strategies for Accelerated Materials Design.
Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES.
Data-science driven autonomous process optimization.
Mapping C−H⋅⋅⋅M Interactions in Confined Spaces: (α‐ICyD <sup>Me</sup> )Au, Ag, Cu Complexes Reveal “Contra‐electrostatic H Bonds” Masquerading as Anagostic Interactions**
Illuminating the dark conformational space of macrocycles using dominant rotors.
Mapping C-H⋅⋅⋅M Interactions in Confined Spaces: (α-ICyD<sup>Me</sup> )Au, Ag, Cu Complexes Reveal "Contra-electrostatic H Bonds" Masquerading as Anagostic Interactions*.
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Stalling chromophore synthesis of the fluorescent protein Venus reveals the molecular basis of the final oxidation step
Stalling chromophore synthesis of the fluorescent protein Venus reveals the molecular basis of the final oxidation step.
Oxidative Rearrangement of MIDA (<i>N</i>-Methyliminodiacetic Acid) Boronates: Mechanistic Insights and Synthetic Applications.
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex.
Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne <i>peri</i> -Annulations: Radical Cascades Converging on the Same Aromatic Core
Testing the limits of radical-anionic CH-amination: a 10-million-fold decrease in basicity opens a new path to hydroxyisoindolines<i>via</i>a mixed C–N/C–O-forming cascade
The Cyclopropane Ring as a Reporter of Radical Leaving-Group Reactivity for Ni-Catalyzed C(sp<sup>3</sup>)-O Arylation.
Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne <i>peri</i>-Annulations: Radical Cascades Converging on the Same Aromatic Core.
Testing the limits of radical-anionic CH-amination: a 10-million-fold decrease in basicity opens a new path to hydroxyisoindolines <i>via</i> a mixed C-N/C-O-forming cascade.
Organocatalytic sulfoxidation
Organic Molecules with Inverted Gaps between First Excited Singlet and Triplet States and Appreciable Fluorescence Rates
Data-science driven autonomous process optimization