Showing 41–60 of 169 results
/ Date/ Name
Jan 26, 2024Three phase equilibria of the methane hydrate in NaCl solutions: A simulation studyJan 22, 2024The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: extension to the ions F$^-$, Br$^-$, I$^-$, Rb$^+$, Cs$^+$Jan 6, 2024Formation of the Methyl Cation by Photochemistry in a Protoplanetary DiskDec 14, 2023Memlumor: a luminescent memory device for photonic neuromorphic computingDec 8, 2023Interferometric determination of intrinsic nonlinear Kerr index in lead-halide perovskitesOct 20, 2023Learning Interatomic Potentials at Multiple ScalesSep 11, 2023Reaction coordinate flows for model reduction of molecular kineticsAug 18, 2023Understanding X-ray absorption in liquid water: triple excitations in multilevel coupled cluster theoryAug 14, 2023Stability, mechanisms and kinetics of emergence of Au surface reconstructions using Bayesian force fieldsJul 26, 2023DeepQMC: an open-source software suite for variational optimization of deep-learning molecular wave functionsJul 20, 2023Multi-band metasurface-driven surface-enhanced infrared absorption spectroscopy for improved characterization of in-situ electrochemical reactionsJul 4, 2023Disentangling the Role of Electrons and Phonons in the Photoinduced CO Desorption and CO Oxidation on (O,CO)-Ru(0001)Jun 14, 2023MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsJun 9, 202314 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model HackathonJun 1, 2023Unraveling the Catalytic Effect of Hydrogen Adsorption on Pt Nanoparticle Shape-ChangeMay 19, 2023Pyrovskite: A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systemsApr 27, 2023Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solidsApr 20, 2023Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic sizeApr 19, 2023Imaging Light-Induced Migration of Dislocations in Halide Perovskites with 3D Nanoscale Strain MappingApr 19, 2023DeePMD-kit v2: A software package for Deep Potential models