Physical chemistry
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- Kinetics of ferritin crystal formation and melting in acoustically levitated droplets
- A Phase Space Electronic Structure View of The Solid State
- All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis
- Selectivity- and Activity-Aware Catalyst Descriptors for CO2 Hydrogenation on Alloy Nanocatalysts using Machine-Learned Force Fields
- Multi-Center Study on Sample Preparation and Feature Selection Effects in Reproducible Mass Spectrometry Imaging for Clinical Translation
- AET5: A transcriptome-guided molecular generation framework with contrastive self-supervised learning
- SpiderMass ambient mass spectrometry and multimodal machine learning enable ex vivo ovarian cancer typing and exploratory immunoscoring
- Manifestation of van der Waals interactions in the vibrational spectra of alkali metal dimers.
- The Graph Fourier Transform Recasts Rouse Modes to Encode Polymer Sequence
- A new generation of effective core potentials: Selected heavy 5d and 6p elements
- Selected Coupled Cluster Guided by Selected Configuration Interaction
- An Interfacial Balance Rule Governs Binder-Electrolyte Coupling in Lead-Free Perovskite Energy Storage
- Direct separation of intra- and inter-molecular contributions in pulse dipolar EPR experiments
- Efficient Deterministic-Stochastic Representation of the Coulomb Operator in Real Space
- Resolving the ground state intersection problem in coupled cluster theory
- Modeling electrolytes in nanopores by Monte Carlo simulations and the Bazant--Storey--Kornyshev model
- Comprehensive Study of L-Menthol and Octanoic Acid as a Hydrophobic Eutectic Solvent
- Superconducting Hydride Mg2RhH6 Experimentally Achieved at Lower Pressure
- Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale Simulations
- Sequential replica exchange with solute tempering for atomistic modeling of supramolecular polymer structures
- SelfTICA: contrastive learning of dynamical representations for rare-event sampling and characterization
- Stereochemical analysis of natural products: alkaloids from the root bark of Strychnos panganensis
- Advanced HILIC-MS Analysis of Therapeutic siRNAs with Non-Canonical Backbones and Conjugate Scaffolds
- Paving the Way Towards a Compact Complete Chiroptical Toolbox
- Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials