Robert Pollice

How directed evolution reshapes the energy landscape in an enzyme to boost catalysis

Image and data mining in reticular chemistry powered by GPT-4V

Science in the age of large language models

The road to fully programmable protein catalysis

Improving Protein Expression, Stability, and Function with ProteinMPNN

Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs

Green and Sustainable Solvents in Chemical Processes

Computer-inspired quantum experiments

Conceptual Understanding through Efficient Automated Design of Quantum Optical Experiments

Cross-dehydrogenative coupling reaction using copper oxide impregnated on magnetite in deep eutectic solvents

Software update: The ORCA program system—Version 5.0

Natural language processing models that automate programming will transform chemistry research and teaching

Bayesian optimization of nanoporous materials

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies

Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

On scientific understanding with artificial intelligence

Origin of the Immiscibility of Alkanes and Perfluoroalkanes

Data-Driven Strategies for Accelerated Materials Design

A Universal Quantitative Descriptor of the Dispersion Interaction Potential

Mechanistic and Kinetic Studies of the Direct Alkylation of Benzylic Amines: A Formal C(sp³)–H Activation Proceeds Actually via a C(sp²)–H Activation Pathway