Physical chemistry
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- The Role of Concentration in Determining NaCl Nucleation Mechanism: A Story of Pathways Coexistence
- Balanced and broadly-normed meta-generalized gradient approximation
- Orbital choice in constructing model Hamiltonians
- Structure-Informed Bayesian Inference of Anomalous Transport and Hidden Molecular Trapping in Amorphous Media
- Examination of Cluster Based Methods to Fermionic Systems
- Examining Convergence of Cluster Perturbation Theory and Cluster Coupled Cluster for J1-J2 Heisenberg Spin Lattices
- TSBench: A physics-grounded benchmark for evaluating LLM understanding of chemical reaction mechanisms
- Determination of fundamental properties of nitrogen from first principles. III. Temperature and frequency dependence of the molecular polarizability and magnetic susceptibility
- Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N2
- Determination of fundamental properties of nitrogen from first principles. I. Atomic polarizabilities and long-range dispersion coefficients
- Explicit block encodings of rate matrices for simulating polymerization kinetics on quantum computers
- From London to Morse via Binnig, Quate, and Gerber
- MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials
- Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study
- Redox activation of halogen-bonding catalysts for organic synthesis
- Recovery of a New England salt marsh six years after a natural sediment deposition event
- Time-Dependent Density Functional Theory with Coulomb Interactions
- The inverse problem of time-dependent density functional theory on the torus
- Structural heterogeneity of milk casein micelles: a SANS contrast variation study
- Electrospray Mass Spectrometric Characterization of Novel Unsaturated Neutral Carbohydrate Bolaforms Obtained by Catalytic Metathesis
- Analysis of the Core Oligosaccharide of Aeromonas hydrophila (Chemotype III) Lipopolysaccharide Using Fast Atom Bombardment, Electrospray and Low Energy Tandem Mass Spectrometry
- Electrospray Tandem Mass Spectrometry of Ecdysteroid Moulting Hormones
- Electrospray Tandem Mass Spectrometry of 3′‐azido‐2′,3′dideoxythymidine and of a Novel Series of 3′‐azido‐2′,3′,4′‐trideoxy‐4′thio‐5‐halogenouridines and their Respective α‐Anomers
- Non-Isobaric Is Not Enough: Gap-Merge Safety for Unambiguous Peptide Readout
- Hidden Hypoxanthine Neighborhoods in β-Guanine