Wanlu Li

Our new Angew. Chem. Int. Ed. paper bridges theory & practice via realistic interface modeling that captures solvation, electric fields, and proton–electron coupling in CO₂→MeOH conversion. 🔗 onlinelibrary.wiley.com/doi/…

New in Angew. Chem. Int. Ed.! Our UCSD theoretical team, in collaboration with KAUST experimental team, uncovers how Biδ⁺–PVDF interfaces reorganize water to stabilize *OCHO and enhance CO₂→formate with >90% selectivity. 🔗 doi.org/10.1002/anie.2025161…

🚨 New in J. Phys. Chem. C! We show how applied potential + electrolyte cations (Li⁺, K⁺, Cs⁺) tune hydrophobic hydration at Cu–water interfaces. These changes reshape interfacial H-bond networks, shift cavitation free energies (0.1–0.5 eV), and modulate electrocatalytic pathways. Hydration isn’t passive—it’s a tunable lever for selectivity. 🔗 doi.org/10.1021/acs.jpcc.5c0…

🚀New in Adv Intell Discov! 🌐 C8 aromatic separation is one of the toughest petrochemical challenges—similar size/boiling points make xylenes nearly inseparable. 🚀 We built a topology-aware ML framework (using persistent homology) to screen 8,437 MOFs. ✨ Topological descriptors boost accuracy (R² > 0.93) ✨ Reveal ~2.43 Å “aromatic traps” for π–π recognition ✨ Identify LUYBIS: water-stable, scalable, cost-competitive ➡️ A new blueprint for rational MOF design in industrial separations. Read more👉advanced.onlinelibrary.wiley… #MOFs #MachineLearning #Topology #SustainableChemistry

🚨New in PCCP! Tiny changes, huge effects: Just 5% DMSO reshapes guest encapsulation thermodynamics in M₄L₆ nanocages. A THz, NMR, & AIMD deep dive into solvent-driven entropy control in supramolecular catalysis. 🧪🔬 📄 doi.org/10.1039/D5CP00661A #SupramolecularChemistry #Catalysis #THzSpectroscopy #HostGuest

🚀 New in J. Chem. Theory Comput.: We present the Strategic Escape (SE) algorithm – a fast, symmetry-guided structure search method that outperforms traditional Basin-Hopping by 2.3×! Explore boron, metal, and binary clusters with SDGMS: 🔗 doi.org/10.1021/acs.jctc.4c0… #CompChem #GlobalOptimization #ClusterChemistry

🎉 Excited that our work "TinkerModeller: An Efficient Tool for Building Biological" made the Supplementary Cover of @JChemTheory! Check it out here 👉 pubs.acs.org/toc/jctcce/21/5 #MyACSCover @ACSPublications #CompChem #Bioinformatics

🎉 Excited to share our latest work published in JCTC! We developed #TinkerModeller, an efficient and user-friendly software tool to streamline building biological systems for polarizable force fields in Tinker simulations. Key highlights: ✅ Easy conversion from classical MD to polarizable force fields ✅ Ultra-fast electric field (EF) postanalysis ✅ User-friendly Python interface for customizable molecular modeling & analysis Check out our open-source tool and tutorial: 🔗 GitHub: github.com/WanluLigroupUCSD/… 📖 Tutorial: tinkermodellor-tutorial.read… 📚 Paper: doi.org/10.1021/acs.jctc.4c0… #MolecularDynamics #AMOEBA #PolarizableForceFields #EnzymeCatalysis #ComputationalChemistry @JChemTheory @ACSPublications

🚀 Thrilled to announce our latest research in @ScienceAdvances! We've unveiled the unique structure of the Bi₁₈⁻ cluster, showcasing its remarkable resistance to oxidation despite its odd oxidation state. Explore the potential of bismuth nanostructures with groundbreaking properties! #ClusterScience #TheoreticalChemistry #Nanotechnology science.org/doi/full/10.1126…

Our department reception will be held as part of the AIChE Annual meeting on October 28 at the San Diego Convention Center (SDCC), Room 31AB, from 7:15-9:15pm. In addition to hors d'oeuvres and beverages, we will have a poster session showcasing research representing different groups in the department.  This is the first time in recent memory that the AIChE meeting is in San Diego, which happens to coincide with the recent wonderful developments in the department. We hope to see you there for a celebration with the AIChE community!

🚀 Breakthrough in Hydrogen Energy! Our latest study unveils Ru nanoparticles encapsulated by defective TiO2 that dramatically enhance hydrogen oxidation and evolution reactions in alkaline conditions! ⚡ Key Highlights: 1. 23.2x more active than Ru/C in HOR 🥇 2. Robust anti-CO poisoning resistance 💪 3. Overpotential of 21 mV at 10 mA/cm² for HER ⚙️ This new catalyst holds great potential for AEMFCs and water electrolysis! 🌱🔋 Check out the full study here: 🔗 onlinelibrary.wiley.com/doi/… #HydrogenEconomy #Catalysis #GreenEnergy #Electrochemistry

What a fantastic day at the 7th SoCal TheoChem Symposium, back at its birthplace, @UCSanDiego🎉🎉 Proud to have been part of the organizing team this year and to witness such inspiring talks and poster presentations. Also, a special moment for the Li group-our first unofficial meet-up! Exciting things ahead! @UCSDJacobs @UCSDChemBiochem @UCSDPhysics @NANO_UCSD @ucsd_yuen @PaesaniLab

Excited to share our latest study on the catalytic mechanism of norcoclaurine synthase (NCS) in THIQs biosynthesis! We uncover key roles of E103, M183, & L76 in the reaction pathway, identify the rate-limiting step, & reveal dual transition states. pubs.acs.org/doi/10.1021/acs…

We systematically study the electronic structure and bonding of [M₃X₄(H₂O)₉]⁴⁺ clusters , introducing a "cluster-assembly" concept connecting molecular clusters to solid-state derivatives. pubs.rsc.org/en/content/arti…

Ever wondered about the oxidation states, stability, electronic structures, and chemical bonding patterns in AnB₈⁻ clusters (An = Ac, Pa, Bk, Md, No)? Could actinide borozene compounds adopt a monovalent oxidation state of +I? Find out in our recent work!pubs.rsc.org/en/content/arti…

Ever wondered what ϕ-type bonding involving nf (n = 4, 5) orbitals looks like? In our recent work, we've disclosed the ϕ···ϕ bonding between two 5f orbitals, facilitated by B₆ group orbitals in the hexa-boron diuranium inverse sandwich structure U₂B₆. pubs.acs.org/doi/10.1021/acs…