Traditional chemical theories often fall short when describing living systems, which operate far from equilibrium. This talk introduces two novel frameworks that incorporate time-dependent processes into non-equilibrium thermodynamics, aiming to bridge the gap between inert and living matter. (1) We reveal how certain catalytic reaction networks can perform counter-intuitive tasks under dynamically changing environments, such as inverting a spontaneous reaction, which is impossible in steady states.

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Inorganic and Organic-Inorganic Semiconductors from Large-Scale Hybrid DFT

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Conceptually New Clusteroluminescence (CL) Emergent from Clusterization of Non-emissive Molecules

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Ab Initio Thermodynamics and Beyond

A central goal of computational chemistry is to predict material properties using first-principles methods based on the fundamental laws of quantum mechanics. However, the high computational costs of these methods typically prevent rigorous predictions of macroscopic quantities at finite temperatures.

Protein Design with Statistical Mechanics

Many molecular design tasks within computational protein design and computer-aided drug design can be reduced to free energy optimization problems. Alchemical free energy methods provide high accuracy free energy predictions from molecular dynamics simulations due to their rigorous basis in statistical mechanics. Consequently, alchemical methods have been widely adopted by the pharmaceutical industry, but are relatively unexplored for protein design.

Stable Isotope Materials and Chemistry at Oak Ridge National Laboratory

Abstract: Chemistry, for many researchers, ends with distinguishing element from element. Stable isotopes, physically separated from one another as further divisions of the elements, extends the range of research possibilities. After the isotope separation process, these enriched isotopes are further purified chemically then stored in their most stable chemical form.

Chirality Magic from Magic-Sized Clusters

Abstract: Magic-sized clusters (MSC) are identical CdS inorganic cores that maintain a closed-shell stability, inhibiting conventional growth processes. Because MSCs are smaller than nanoparticles, they can mimic molecular-level processes, and because of their small size and high organic-ligand/core ratio, MSCs have “softer” inter-particle interactions, with access to a richer phase diagram beyond the classical close packed structures seen with larger particles.

UCI Department of Chemistry

Physical Seminar

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Inviting “Time" to Non-equilibrium Thermodynamics: Universal Laws and Design Principles

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