Physical chemistry
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- Enhancing the Identification of NHS Ester-Mediated Lysine-Cysteine Cross-Linking via Reduced Trypsin Digestion Time
- Stochastic Tensor Contraction for Efficient MP2 Exchange
- Overlimiting Ion Transport and Reaction Limitations in Charged Porous Media
- Reactive calcium carbonate precipitation from an atomic cluster expansion potential and enhanced sampling
- Low-Temperature Transport in Li-Ion Battery EC/EMC/FEC Electrolytes: Molecular Dynamics and Machine-Learning Modeling
- Relating solute interactions to interfacial properties
- RBMD 2.0: Random batch molecular dynamics package for large-scale simulations on multi-GPU architectures
- Liquid-liquid phase transitions in dipolar liquids. Insights into Supercooled Water
- Effect of reactive targets on diffusive transport with intermittent restarts
- Prototype-guided transfer of sparse literature knowledge for electrolyte additive discovery
- Logarithmic-scale variational quantum eigensolver for off-lattice protein structure prediction in continuous torsional angle space
- Biquaternion Algebra with Bilinear Multiplication: A General, Elegant, and Computationally Advantageous Framework for Relativistic Electronic Structure Calculations on CPUs and GPUs
- Why Multi-Layer Message Passing Works: Completeness Theory for Graph Neural Network Interatomic Potentials
- Density functional theory investigation of oxygen-deficient SnO2-x: Optoelectronic property tuning and hydrogen gas interaction
- In-situ quantification of NH₂ radicals in low-pressure NH3/O2/N2 flames implementing cavity ring-down spectroscopy: Challenges & mitigation
- Glycine aggregates in water and saltwater probed by polarized second harmonic scattering
- How Reusable Are Public Proteomics Datasets in Practice?
- Evaluating stationary phase selectivity for retention index determination and resolution of n-hexadecene isomers
- A Schiff-base derived colorimetric sensor with high performance for the detection of copper and cyanide ions and its real time application
- Large-scale single-molecule analysis of tau proteoforms
- Effects of High-Temperature Preconditioning on Li Plating During Low-Temperature Cycling of the COTS LG Chem HG2 Cell
- Intramolecular Hydrogen-Bonded Networks for Tuning Anthraquinone Redox Properties.
- Hubbard models with ultracold shielded molecules in optical lattices
- Data processing in proteomics and metabolomics: liquid chromatography-mass spectrometry-based omics with divergent computational paradigms.
- Quantum-Classical Fragmentation with the Effective Fragment Molecular Orbital Method