Physical chemistry
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- Collisional excitation of H2CO by He: Experimental validation of state-of-the-art scattering calculations
- Functionality, Molecular Weight, and Architectural Analysis of Water-Soluble Polymers by Multidimensional Mass Spectrometry
- Solvent-Dependent Self-Association of Chiral 2-Acetoxy-2-Phenylacetic Acid Revealed by Infrared and Vibrational Circular Dichroism Spectroscopy
- A dynamic active-site water molecule drives the photocatalysis in fatty acid photodecarboxylase
- Understanding Aggregate Structures of Organic Donor-Acceptor Systems by Partitioning Repulsive Interactions into Orbital-Orbital Contributions
- Computational Elucidation of System-Dependent Excited-State Relaxation Mechanisms and Stokes Shifts in Indole-Based Chromophores
- La Agente Óptima: Towards Agentic Self-Driving Laboratories
- Learning Memory-Dependent Neural Network Correlation Potentials for Accurate Electron Dynamics
- Triboelectrification of a dense metal-organic framework for resilient mechanical energy harvesters
- Learning multistate kinetics with a variational multistate committor network
- Recovering molecules from coarse-grained beads: free-energy-conditioned generative backmapping across chemical space
- Mechanistic Framework for Multicomponent Nanoparticle Assembly: Predicting RNA-lipid and PEI-DNA nanoparticle assembly
- Diabatic Seam Space Sampling for Hydrogen Tunneling Systems with Nuclear-Electronic Orbital Theory
- Frenkel line of Yukawa fluids within the self-consistent relaxation theory
- BU-MBAR: A hybrid solution strategy for the MBAR equations
- Cascade coalescence dynamically sustains bubble retention near gas-evolving surfaces
- MakoXC: Rearchitecting DFT Exchange-Correlation with Matrix-Aligned and Knowledge-Organized Sparsity
- GW and Bethe-Salpeter Theory for Molecular Polaritons, Quasiparticles, and Excitons
- What solvable models reveal about Born-Oppenheimer, Born-Huang, and exact factorization
- Converging on bound states in coupled-channel calculations
- Irradiation wavelength tuned stepwise [2+2] cycloaddition of indolylphenylpropenone derivatives as a platform for light-mechanical energy conversion
- Fast Fourier Transform-Based Approach to Denoise and Enhance GC×GC-TOFMS Data
- Fluorine-Enabled Photochemical Generation of Carbonyl Ylide 1,3-Dipoles
- A Wannier-first approach for extended chiral systems
- HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design