Physical chemistry
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- SCOPE: A Spatial Co-registration and Omics Pipeline for Comparative Mass Spectrometry Imaging Data Analysis
- Temperature- and matrix-dependent excited state equilibria in pyrene-linked ruthenium and iridium complexes
- Electrode performance in hybrid electrocoagulation and biochar adsorption systems for olive mill wastewater treatment
- Methyl radicals dynamics on (100)--(2x1):H diamond surfaces based on refined variational transition state calculations of gas-surface reaction rate coefficients
- Second order N-Electron Valence state Perturbation Theory for polaritonic systems
- Photon Correlations Control Quantum Fisher Information in Coherent Multidimensional Spectroscopy
- Machine learning kinetics from molecular dynamics data
- Behaviour of TMT labelled peptides in solid phase extraction, liquid chromatography, electrospray ionisation, and data-dependent acquisition
- How thermostats change the thermodynamic, structural and dynamic properties of a Lennard-Jones liquid
- Structural thermodynamics of adsorption on UiO-66 Metal–organic frameworks: A unified thermodynamic framework for surface energetics, Lewis acid–base interactions, and polar surface energy
- V-Representability Beyond Singular Times in Time-Dependent Density Functional Theory: The Hubbard Dimer Case
- Efficient Block Encodings of Vibrational Hamiltonians
- Harnessing Electrostructural Bistability to Control Defects in Polarizable Materials
- Relativistic Cavity Quantum Electrodynamical Algebraic Diagrammatic Construction Method for Strong Light-Matter Coupling
- Unlocking the Power of Metaproteomics: A Novel Tool for Enhancing Shorebird Conservation and Blue-Economy Management
- Triplet nitrene initiated sub-semipinacol rearrangement via a diradical relay
- Exploration of circulating proteins associated with tumor stromal content using matched serum and tissue samples from patients with colon cancer
- Crystal-to-crystal solar energy storage in a hydrogen bonded dianthracene lattice retrocyclized by heat or e-beam
- A non-equilibrium thermodynamics formulation of shear set-points in adaptively remodeling vascular networks
- Cavity Loss in QED Coupled-Cluster Theory: Polariton Linewidths, Driven Steady States, and the Rabi Splitting
- CO2-Induced Shifts in the Confined Phase Transformation of CH4 in Metal-Organic Frameworks
- Single-molecule cold chemistry: Isotopic branching ratios of the H2O+ + HD reaction at cryogenic temperatures
- A classical trajectory method for diatom-atom-atom ternary association reactions
- Quantifying the effect of heavy-atom only augmented basis sets for the calculation of non-covalent interactions
- PULSES: multi-agent AI for autonomous excited-state model building and dynamics