Physical chemistry
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- Molecular Dynamics Simulations of the Outer-Sphere Reorganization Energies of Aqueous Oligothiophenes
- Motional Mode Conversion in the Orbitrap
- Nucleus-Independent Chemical Shifts in disordered nanoporous carbons are governed by the long-range magnetic response of the carbon framework
- Glycine specifically labelled proteins to enhance solution NMR of methylene groups
- Accuracy in Homonuclear Distance Determinations by Solid-State NMR Spectroscopy: The Benefits of Fast Magic-Angle Spinning up to 100 kHz
- Stacking Interactions of Druglike Heterocycles with Histidine
- Identifying Plastic Inorganic Semiconductors Requires More Rigorous Criteria
- Basis pruning in rovibrational configuration interaction (RVCI) calculations
- In Situ Polyimide Modified Polymethylsilsesquioxane Aerogels for Thermal Insulation.
- AnhDis: A Scheme for Anharmonic Nuclear Ensembles and Absorption Spectra
- Beyond ideal cavities: quantifying the impact of cavity dissipation on light-matter strong coupling
- From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum States
- Dielectric Response of Short and Long Range Models of Nonuniform Liquids and Implications for Machine Learned Interatomic Potentials
- Full-frequency GW from Cayley-transformed self-energy moments
- Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
- PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping
- Electrical and optical dipole polarizabilities of two lowest triplet states of the beryllium atom
- Space Charge Layer and Facile Halide Rearrangement Enable Fast Lithium-Ion Transport at Halide Solid Electrolyte Interfaces
- Surface Charge--Potential Relation for Spherical Particles in Electrolyte Solutions
- CIS(2): a state-specific, size-intensive perturbative correction to configuration interaction singles
- Uniform instanton theory for bridge-mediated nonadiabatic tunneling
- Electronic Density versus Geometry for Machine-Learned Molecular Absorption Spectra
- Bogoliubov self-consistent GW and second-order Green's function methods for attractive fermionic interactions
- Pathway-resolved analysis of internal conversion enabled by Gaussian boson sampling
- Explainable Molecular Structure Inference from GC--MS with Diffusion Models and LLM Reranking