Physical chemistry
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- Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory
- Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
- CDFCI: High-Performance Parallel Software for Quantum Many-Body Eigenvalue Problems
- Reactive molecular dynamics simulations of atenolol first steps degradation by 9CL6 ammonia monooxygenase
- Chemistry-Informed Multimodal Model for Structure Elucidation in Automated Reaction Discovery
- Self-Salting Coacervates: Interfacial Tension Reveals a Critical-Like Self-Suppression of Complex Coacervation
- Intrinsically Charged Peptide Nanomembranes as Self-Organized Electrostatic Interfaces in Confined Ionic Liquids
- Simultaneous Site- and Residue-Specific Incorporation of Fluorinated Amino Acids for In-Cell Structural Biology by 19F Magic Angle Spinning NMR Spectroscopy
- Syntheses, X‐ray Crystal Structures, and Raman Spectra of Self‐Assembled XeO3 Chain and Network Complexes of Polytopic sp2‐ and sp3‐Nitrogen Bases
- Chlorination‐Driven BODIPY Fluorescent Probes for the Selective Monitoring of Myeloperoxidase Activity in Cells and Inflamed Mouse Models
- Enhancing Ligand Epitope Mapping in Biomolecular Recognition by Variable Temperature Saturation Transfer Difference NMR (VT‐STD NMR)
- Gradient-estimator design overcomes trainability barriers in neural-network-based variational optimization
- DFT GGA based datasets for H2O potential energy surfaces, permanent moment and polarizability tensors
- Agentic AI for Density-Functional Development: Revisiting r2SCAN
- Machine-Learned Dynamical Representations for Accelerated RiteWeight Convergence
- Floquet-Plasmon Enhanced Charge Transfer at Catalytic Interfaces
- Spectroscopy of deprotonated anions of cold chlorophyll pigments, an approach to their photosynthetic properties
- Atomic-scale structure of static screening in noble-metal nanoparticles from clusters to the conductor limit
- Transport of Deformable Vesicles Driven by Chiral Active Brownian Particles
- Nonempirical Time-Dependent Density Functional Theory Framework for Nonlocal Exchange--Correlation Potentials
- On-Water Surface Catalysis: From Hydrogen Bonding to Charge-Transfer Activation
- Moment-informed force rescaling for random-batch Langevin dynamics
- Multi-contrast wide-field mid-infrared photothermal imaging
- Quantum electrodynamics of equilibrium systems: A rigorous Maxwell-regularized functional-theoretic formulation
- Reaction dynamics in non-Markovian systems with non-monotonically decaying memory