Physical chemistry
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- Bayesian Sampling of Structural Ensembles: The Role of Ensemble-Counting Measures
- Investigating Histone Lysine Acetylation and Acetyl-methylation in Mouse Brain using Enhanced Trimethylacetic Anhydride Derivatization Protocol
- Benchmarking the Performance of a Commercial Electrostatic Linear Ion Trap (ELIT) Charge Detection Mass Spectrometer For Higher-Order Antibody Aggregate Analysis
- MERCE: Method-Space Correlation Energy Extrapolation toward High-Rank Coupled Cluster Accuracy
- MAST: Motif-Augmented Diffusion with Search Tree for Spectroscopic Molecular Structure Elucidation
- Gas-phase chemistry of C3H3+: a key building block for carbon mass growth in space
- Mutual Linearity of Complexes in Chemical Reaction Networks
- Unitary Coupled Cluster Nuclear Shielding Constants in a Quantum Linear Response Framework
- Optical absorption spectra from the GW-Bethe-Salpeter framework for thousands of atoms
- Predictable Accuracy of Martini 3 Absolute Protein-Ligand Binding Free Energies across 15 Targets
- Non-Perturbative Vibrational Excitation by Arbitrary Electric Fields from Classical Phase-Space Dynamics
- Isotope Effects at Classical Cost through Mass-Differentiable Machine Learning
- Putting PASPT2 on a Firmer Basis
- Pyrazine-Based Chemosensors for Cation Detection
- Solid-State Investigation of a Novel (1:2) Venlafaxine-Catechol Cocrystal: Structural, Thermal, Spectroscopic, and Solubility Studies
- Mapping the proteome landscape in Euglena gracilis: global, phospho, and ubiquitin proteomes under anaerobic response.
- Rylene Imide‐Based Bio‐Sensing Platform for the Detection of Cortisol and Uric Acid
- Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure
- A Response Surface Methodology Framework for Targeted MALDI‑TIMS Optimization and in‑Tissue Metabolite Resolution
- Accelerated Langevin Dynamics Simulation via Neural Network-Driven Importance Sampling
- A transferable perturbation proteomics framework for phenotype- 1 based annotation and antiproliferative potency scoring of antineoplastic agents
- Exact orientational thermodynamics of multipole rank pairs: a two-valued low-temperature heat-capacity law, with new data for 28 rank pairs (L = 2-24) and 29 real molecule pairs
- From Peroxides to Qubits: Using Glow-Stick Chemistry to Introduce Excited States, Conical Intersections, and Quantum Computing to Undergraduates
- Utilization of heuristic approaches and molecular modelling to visualise chemical reactivity in small student groups
- Mass Spectrometry-Based Structural Proteomics and Analytical Ultracentrifugation Characterize the Structures of Oligomeric Apolipoprotein E4 and its Variants