Beginning to understand light-mediated Ni catalysis using physical organic techniques and data science

The Bahamonde group harnesses the distinct one-electron chemistry and photochemical reactivity of Ni complexes to generate and trap C-centered radicals enantioselectively and promote C−N reductive eliminations at room temperature. Our excitement for studying these systems stems from the fact that these two apparently unrelated processes are facilitated under almost identical conditions, but to date the ligand features, photocatalyst properties, and subtle reaction condition variations that favor one pathway over the other are not yet understood.

From Neural Interfaces to Computing Paradigms

Abstract: Interest in Artificial Neural Networks (ANNs) has surged in recent years due to their remarkable versatility in addressing a wide range of complex problems. Today, ANNs are predominantly implemented on electronic platforms. While very-large-scale ANN models have been developed that surpass human performance in specific tasks, they do so at the cost of long training times and significant power consumption.

Probing Interfacial Reactivity using Single-Molecule Conductance

Abstract: Junctions comprising individual molecules “wired” between nanoscale electrodes approach the limit of miniaturization for electronic circuits used in computation and data storage. While model studies of these atomically precise systems expose molecular structure-charge transport property relationships critical for the development of useful electronic components (e.g., wires, switches, or diodes), the wider application, stability, and capabilities of such junctions, for example, to follow chemical bond forming and breaking processes, remain understudied.

Data-driven Applications of Coarse-grained Molecular Dynamics

Abstract: The simulation of all-atom molecular dynamics is restricted in both length (~nm) and time (ps~ns) scales, limiting its application in modeling microstructure evolution (nm~μm) in hard crystals or conformation dynamics in soft polymers (ns~ms).  We turn to modeling coarse-grained molecular dynamics, using approximate, non-Markovian representations of less relevant degrees of freedom. The equations of motion for these effective models can be derived from all-atom simulation data. We will present a few examples and introduce relevant open-source packages.

Two Hundred Years after Hamilton: Exploring New Formulations of Classical and Quantum Mechanics

Abstract: This talk has three parts. The first part is an introduction to Hamilton’s two monumental papers from 1834-1835, which introduced the Hamilton-Jacobi equation, Hamilton’s equations of motion and the principle of least action [1]. These three formulations of classical mechanics became the three forerunners of quantum mechanics; but ironically none of them is what Hamilton was looking for -- he was looking for a “magical” function, the principal function S from which the entire trajectory history can be obtained just by differentiation (no integration) [2].

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