🚨 BREAKING: Water’s coolest mystery, solved! 🌊 Our latest study, published in @NaturePhysics, provides the most realistic molecular picture of supercooled #water to date! 🚀 👉 Enabled by our MB-pol #datadriven #manybody potential, we have achieved, for the first time, CCSD(T)-level accuracy for microsecond-long simulations, allowing us to resolve one of the most debated questions in water research: Does supercooled #water have a liquid–liquid critical point?💧❄️ Main results: ✅ We predict a liquid–liquid critical point at ~200 K and ~1,250 atm, consistent with experimental extrapolations where direct measurements of water’s phase behavior are possible. ✅ Our simulations provide compelling evidence that water can exist in two distinct liquid phases at low temperatures and high pressures, resolving a three-decade-long scientific puzzle. ✅ These findings open the door for experimental validation, including potential measurements in nanodroplets. Why is this important? For over 30 years, the existence and precise location of this critical point have been hotly debated. Our MB-pol #datadriven #manybody simulations set a new benchmark for predicting water’s phase behavior across thermodynamic conditions and environments. 🏄‍♀️ Beyond fundamental science, our results pave the way for realistic simulations of water-mediated processes in: 🌧️ Atmospheric and environmental chemistry (e.g., cloud formation, climate modeling) 🌎 Geochemistry and planetary science (e.g., water in extreme conditions) 🧬 Biophysics and biochemistry (e.g., water’s role in biology) 🔬 Materials science (e.g., aqueous solutions in energy applications) We are very grateful to @AFOSR for funding this research through our "MURI: Unraveling the Mechanisms of Ice Nucleation and Anti-Icing through an Integrated Multiscale Approach", and to @DoD_HPCMP, @ACCESSforCI, and @SimonsFdn for providing #GPU and #CPU time! @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD

🚨 New Paper Alert! 🚨 We're thrilled to share our latest work, in collaboration with the Kumar group at Louisiana State University (@LSU), published in ACS Nano (@acsnano) today! ✨ 👉 Using approximate quantum simulations with our MB-pol #datadriven #manybody potential, we uncover how #water organizes at both neutral and charged graphene surfaces. 🖥️ The vibrational sum-frequency generation (#vSFG) spectrum of #water at neutral graphene reveals a distinctive dangling OH peak, while charged graphene drives #water molecules to align their OH bonds away from positive surfaces and toward negative ones. 🌊 These structural shifts ripple through deeper layers, reshaping the underlying hydrogen-bonding network of #water and resulting in distinct #vSFG spectral features.⚡️ Given MB-pol’s realism, which enables direct 1-to-1 comparisons with experiments, we believe our findings offer valuable molecular insights to guide the design of materials for energy storage, catalysis, and filtration. 🔦Future work will explore these exciting directions. Stay tuned! 🏄‍♀️ We are very grateful to @NSF for funding this research and @ACCESSforCI for providing #GPU and #CPU time! @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD @LSU_Chemistry

Congrats @EtiennePalos on the best talk award yesterday! @unifrChemistry @SwissChemistry

Our new work 'Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See' is now out on @ChemRxiv! It is sharing novel insights about vdW-induced polarization of electron density. #compchem #dft

🚨 New Preprint Alert! 🚨 👉 We’re thrilled to share our latest #compchem work, now live on @ChemRxiv! 🎉 In this study, we've combined our MB-pol #datadriven #manybody potential with the Te-PIGS #machinelearning representation of nuclear quantum effects to characterize the molecular structure of the #air/#ice interface.❄️ By dissecting the vibrational sum-frequency generation (vSFG) spectrum ⚡️ into individual molecular layers, orientations, and hydrogen-bonding topologies, we've determined how the quasi-liquid layer (#QLL) at the surface of #ice forms and evolves with temperature.🧊 Our analyses reveal how hydrogen-bonding and surface restructuring shape the topmost layers of the #ice surface, playing a key role in mediating chemical and physical processes across diverse fields, from atmospheric chemistry 🌎 to materials science 🔬 and cryopreservation.🧬 @UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD