Physical chemistry
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- Physical Properties of Nanoconfined Methane Hydrate: Structure, Thermoelasticity, and Thermal Conductivity
- Iterative spectral methods for Hamilton-Jacobi-Bellman quasi-variational inequality in finance
- Glycine-driven abiotic humification: Differential mediation of montmorillonite and kaolinite on the structural evolution of humic-like substances
- Separating hydration propensity from hydrogen bond donation in trifluoromethyl ketone warheads
- Normal-ordered perturbative expansion for matter systems interacting with continuous-mode quantum photon fields
- Input-output formulation of quantum light spectroscopy
- Enabling Domain-Specific Atomistic Models: A Machine Learning Potential for the Solid Acid Family
- A Machine-Learned Interatomic Potential Free-Energy Surface for the First Step of MIL-101(Cr) Secondary Building Unit Formation
- Validating Spectral Quality Measures as Proxies for Task Performance: A Controlled-Perturbation Framework for Raman Spectroscopy
- Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization
- Defect Organization in Coexisting Hexagonal and Square Lattices on Ellipsoids
- What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals
- The NewMag crystal-field code for f-element systems: Implementation for extended active spaces, second-order correlated energies, and generalisation to fn configurations
- Stiffness-dependent Dielectric Relaxation in Thermoreversible Microgels: Effects of Temperature and Strain
- Ionization-Driven Dehydrogenation and Molecular Growth in Gas-Phase Adamantane Clusters
- Vapor phase growth and characterization of van der Waals BiSbTeSe platelets on semiconducting MoS2
- Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces
- Minimal building blocks for molecular quantum circuits with exact spin symmetry
- A systematic comparison of hard- and soft-constrained physics-informed molecular machine learning with the Clapeyron equation
- Electronic excitation spectra and recovery of excited states with neural network wave functions
- Basis Functions for Time-Dependent Kohn-Sham Inversion
- First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns Model
- Variational computation of anharmonic ground and excited vibrational eigenstates using bound Quartic Force Fields: Application with MCTDH and ElVibRot
- Quantum Multiscale Modeling: A Hierarchy of Algorithms for Complex Chemical Systems
- Beyond Structure: Protein and Solution Dynamics Shape Ligand-BindingThermodynamics