Physical chemistry
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- Orbital-Free Surrogate Functionals Yield Transferable Interatomic Potentials and Electron Densities
- Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory
- Enriching molecular Raman spectroscopy with vibrational strong coupling
- From sparse quantum-computing data to atomistic simulation with universal machine-learning interatomic potentials
- A fast physics-based matrix model for the impedance of a PEM fuel cell: Incorporating functionally graded catalyst layer and channel impedances
- Phonon chirality as an additive control of CISS: a symmetry-protected law
- Machine learning for sample-based quantum diagonalization: a review of generative configuration recovery and the classical-simulability frontier
- Intrinsic Matching Frustration in Fluctuating Finite Systems
- Cell-type-specific surfaceome profiling of 100-500 isolated cells using a droplet-based Magnetic Affinity Purification System.
- STRUCTURAL LIPID MODIFICATIONS ASSOCIATED WITH THE PERSISTER STATE IN ACINETOBACTER BAUMANNII: LC-TIMS-TOF FOR COLLISION CROSS SECTION DETERMINATION AND FOCUS ON UNCOMMON WAX ESTERS
- From Fluorine Substructures to Compound Identities: Bayesian Analysis of Multidescriptor 19F NMR Measurements in Multiple Solvents
- ElastoGraph: An Open-Source Algorithmic Framework for the Topological Assessment of Molecular Stiffness Applied to Polysaccharide Networks
- Automatic baseline correction of 1D NMR spectra using a spline-constrained neural network
- Inferring Thermal Dissociation Kinetics of Ion Clusters from Molecular Dynamics
- RECOB: Reliable Benchmarking of Experimental Optimization in Chemistry and Materials Science
- A Symmetry-Constrained Fourier--Morse Framework for Compact Anisotropic Interaction Potentials
- Truncated automatic sparse differentiation for machine learning interatomic potentials
- Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent Electrolytes
- FOSY: Segmental Backbone Assignment in Intrinsically Disordered Proteins
- Hydrogen Reorganization in Hot Dense Ammonia
- Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
- Entropy Estimates from Stochastic Interpolants
- Tailored coupled cluster method with sample-based quantum diagonalization: Application to titanium-based metallocene catalytic reactions for 1-hexene production
- Unified light-matter metric of molecular and nanophotonic chirality
- Perturbatively Corrected Linear Response Selected Configuration Interaction