Alexandrova Lab

Vibronic coupling limits the use of high-lying electronic states in complex molecules for laser cooling
Out now in Phys. Rev. Research:

👉 doi.org/10.1103/kw2m...

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Role of Surface Hydroxyls in Atomic-Scale Copper Restructuring during CO Electroreduction The nanoscale structure of electrocatalyst surfaces governs the selectivity and kinetics of reactions including CO(2) electroreduction (CO(2)R). Yet, their evolution under reaction conditions remains elusive, and the roles of surface hydroxyls (OHad) and the interfacial microenvironment in surface restructuring are poorly understood. Combining electrochemical atomic force microscopy, Raman spectroscopy, and grand canonical modeling, we reveal that OHad acts synergistically with COad to restructure copper (Cu) electrocatalysts during COR. Mixed OHad/COad coverage promotes lifting of surface atoms into metastable states, generating Cu adatoms and nanoclusters at mild cathodic potentials, which aggregate or dissolve at more negative potentials. This restructuring into low-coordinated Cu sites is accompanied by disordering of the interfacial water network. Nanocluster stability depends critically on CO partial pressure, while hydroxyls remain kinetically trapped on the roughened Cu surface. These findings underscore the importance of surface kinetics and interfacial microenvironments in atomic-scale surface restructuring, urging a reassessment of catalytic surface states under realistic conditions.

How do surface hydroxyls enable Cu restructuring during CO electroreduction?
Check out this new paper in @jacs.acspublications.org!
👉 doi.org/10.1021/jacs...

#compchem #chemsky #compchemsky

Temperature-Dependent Adsorbate-Induced Surface Roughening Onset in Electrochemical CO2 Reduction on Copper The dynamic restructuring of Cu surfaces under electrochemical CO2 reduction conditions is crucial for determining their catalytic performance, particularly for multicarbon products such as ethylene a...

How does temperature affect the adsorbate-induced roughening of Cu in electrochemical CO2 reduction? Check out our latest paper in JPC Letters @pubs.acs.org!

👉 doi.org/10.1021/acs.jpclett.5c03061

#chemsky #compchem #compchemsky

Role of Surface Hydroxyls in Atomic-Scale Copper Restructuring during CO Electroreduction The nanoscale structure of electrocatalyst surfaces governs the selectivity and kinetics of reactions including CO(2) electroreduction (CO(2)R). Yet, their evolution under reaction conditions remains elusive, and the roles of surface hydroxyls (OHad) and the interfacial microenvironment in surface restructuring are poorly understood. Combining electrochemical atomic force microscopy, Raman spectroscopy, and grand canonical modeling, we reveal that OHad acts synergistically with COad to restructure copper (Cu) electrocatalysts during COR. Mixed OHad/COad coverage promotes lifting of surface atoms into metastable states, generating Cu adatoms and nanoclusters at mild cathodic potentials, which aggregate or dissolve at more negative potentials. This restructuring into low-coordinated Cu sites is accompanied by disordering of the interfacial water network. Nanocluster stability depends critically on CO partial pressure, while hydroxyls remain kinetically trapped on the roughened Cu surface. These findings underscore the importance of surface kinetics and interfacial microenvironments in atomic-scale surface restructuring, urging a reassessment of catalytic surface states under realistic conditions.

Check out our new study on the Role of Surface Hydroxyls in Atomic-Scale Copper Restructuring during CO Electroreduction, out in @jacs.acspublications.org!
👉 doi.org/10.1021/jacs...

#chemsky #compchem #compchemsky

High-throughput quantum theory of atoms in molecules (QTAIM) for geometric deep learning of molecular and reaction properties We present a package, generator, for geometric molecular property prediction based on topological features of quantum mechanical electron density. Generator computes quantum theory of atoms in molecul...

This follows our previous work in @digital-discovery.rsc.org
👉 doi.org/10.1039/D4DD...

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Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes Here we evaluate the robustness and utility of quantum mechanical descriptors for machine learning with transition metal complexes. We utilize ab initio information from the quantum theory of atoms-in...

Hot off the press: Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes, now out in @digital-discovery.rsc.org!
👉 doi.org/10.1039/D5DD...

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Uncovering the True Active Sites in Ni–N–C Catalysts for CO2 Electroreduction Understanding and designing active sites in single-atom catalysts (SACs) requires going beyond static models to capture their dynamic evolution under realistic electrochemical conditions. Here, we dev...

Wondering what the true active sites for Ni-SACs look like during CO₂ reduction?
Take a look at our new paper in @jacs.acspublications.org
👉 doi.org/10.1021/jacs...

#compchem #chemsky #compchemsky

Bottom-up approach to making larger hydrocarbon molecules capable of optical cycling Nature Chemistry - Alkaline-earth phenoxides show promise as optical cycling centres; however, their properties when connected to larger structures is unclear. Now it has been shown that their...

Check out our new paper on making cooler and bigger qubits in @natchem.nature.com!
👉https://rdcu.be/eKdGn

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The 2025 chemistry Nobel goes to MOFs Susumu Kitagawa, Richard Robson and Omar M. Yaghi win the prize for developing metal–organic frameworks

The 2025 #NobelPrize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.” Stay tuned for the full story to come! cen.acs.org/people/nobel...

#ChemNobel #Chem #Chemistry #chemsky 🧪

Thank you! We're happy to be here! :)

Bar chart titled “Chemistry Nobel Prize 2025 Prediction Poll.” The chart lists predicted discoveries and scientists, sorted by increasing number of votes. Biomolecular Condensates — Brangwynne, Hyman, Rosen (1 vote) Chemical Biology — Chi-Huey Wong, Stuart Schreiber, Peter Schultz (1 vote) Reticular Chemistry — Omar Yaghi, Makoto Fujita, Richard Robson (2 votes) Controlled Radical Polymerization — Ezio Rizzardo, Krzysztof Matyjaszewski, Mitsuo Sawamoto (2 votes) C–N Coupling — Stephen Buchwald, John Hartwig (2 votes) DNA Synthesis — Marvin Carruthers (2 votes) Electron Transfer — Harry Gray, Jacqueline Barton (2 votes) Next-gen DNA Sequencing — David Klenerman, Shankar Balasubramanian, Jonas Mayer (3 votes) Single-Atom Catalysts — Tao Zhang et al. (4 votes) Ab initio Molecular Dynamics — Roberto Car, Michele Parrinello (6 votes) Ab initio MD received the highest number of votes in the poll.

We conducted a #ChemNobel prediction poll in the group on the #NobelPrize in Chemistry Eve!

(PS: we might be a little biased 😉) #chemsky #compchem #compchemsky

Hello from LA! 🌞

Thank you for the warm welcome! :)

✨Exciting news - the Alexandrova Group is now on Bluesky!✨

Hello, friends on #chemsky and #compchemsky. We're glad to be here! Stay tuned for the latest #compchem 💻 research and news from the lab!