Physical chemistry
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- Hessian-Informed Conformation Augmentation for Potential Energy Surface Curvature in Machine Learning Interatomic Potentials
- Transferable machine learning of excited-state dynamics with extremal pooling
- Crystallisation kinetics of supercooled liquid palladium
- pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
- Exploring the excited state mechanisms of a viscosity-sensitive zeromethine merocyanine dye emitter.
- Dual-comb spectroscopy for spatially resolved hydrogen combustion diagnostics over a wide temperature range
- Position specific 15N isotope analysis at natural abundance by 1H NMR
- Deep profiling of lysine methylation by covalent enrichment-enhanced proteomics
- The Development of a Simple Liquid Chromatography‐Precursor Ion Scan‐Mass Spectrometry Screening Method for the Detection of Phytocannabinoids in Plant Extracts
- Assessing the use of ASAP‐MS for Screening a UK Pub for Illicit Drug Substances
- Single-chain fluorinated Ir-NHC catalysts for efficient SABRE pyruvate hyperpolarization with average residual iridium below 100 ppb
- Absorption and Emission Spectra in Aqueous Solution with Coupled-Cluster Accuracy
- Aggregation-Induced Polarization (AIP) of Racemic and Achiral Organic Molecules Leading to Asymmetric Elliptical Polarization Displaying Optical Rotation
- Realising a Poschenrieder dual-sector electrostatic analyser for charge-detection mass spectrometry
- PolycIMS: Polymers for Automated Cyclic Ion Mobility Spectrometry Calibration
- Structural Non-Identifiability of Photochemical Reaction Yields from Linear Optical Observables
- Solvent Dynamics and Multiconfigurational Treatment Drive the Anomalous Stokes Shift of HINA
- The RAS-CCSD model, with applications for open-shell molecules
- Molecular Vibronic Complexity as a Quantum Resource for Optimal Control: Nonadiabatic Mixing Creates Protected Coherence Subspaces in Dissipative Environments
- Kernel-Level Constant-Potential Molecular Dynamics in GROMACS
- Recent Advances in Near-Infrared Fluorescent Probes Based on Organic Small Molecules for the Detection and Imaging of Heavy Metal Ions
- Copper electrodeposition localized in picoliter droplets using microcantilever arrays
- A dimension staircase for orientational heat capacity: nature skips the 3/2 rung
- On the Theoretical Limits of Learning Unconstrained Interatomic Potentials
- Finite-temperature adiabatic-connection reduced density-matrix functional theory: a unified framework for i-DMFT and TAO-DFT