General chemistry
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- Seamless QM/MM simulations via a GROMACS–CP2K interface
- VisXAI: Structure-Mapped Explainable Artificial Intelligence for Molecular Machine Learning
- Potential of Nanoparticle‐Based Phototherapies for Future Treatment of Uveal Melanoma
- Synthesis, Physicochemical Characterization, and Density Functional Theory Investigation of ZIL2 (3-(1,3-diethyl-1H-imidazol-3-ium-4-yl) propanoate)
- “(Not) Gone with the Wind”: the Metallurgical Tradition of the Atacama Circumpuna´s Western Slope (Atacama Desert, Northern Chile)
- Pre-Hispanic mineral cartography in mining districts of the Atacama Desert: a geoarchaeological tool for studying the provenance of copper
- Electrospray-Orbitrap Analysis of Nitrate and Sulfate Isotopologues in Natural Samples: Performance and Constraints
- Use of Poly-Lactic Acid (PLA) to Enhance Properties of Paper Based on Recycled Pulp
- Technical note: Development of a UHPLC-MS/MS method for the analysis of hCG and IGF-I from dried blood spots: A preliminary study
- DNA Directed Chemistry: Scalable Programmed DNA-Encoded Library Synthesis for More Chemically Diverse and Drug-Like Libraries
- On the acidity characterization of pristine and zinc-modified H-ZSM-5 zeolites: Comparison of adsorption-based characterization methods
- Structure–Performance Relationships in Newly Designed Linear Polyamines for Advanced CO2 Sorption
- What makes a good photoactive monomer: Insights from excited state analysis
- Green and efficient organocatalytic delignification of woody biomass
- Nanomechanical Insights into Curing-Driven Morphological Evolution in Crumpled Polyamide Nanofiltration Membranes
- Error Models for Uncertainty Quantification in Molecular Machine Learning
- caMPO: Correlation-aware multiparameter optimization for data-driven compound prioritization in drug design
- Kinetic Criteria for Finite CSTR Staging toward Plug-Flow Performance
- What Cycle Closure Can and Cannot See in a Relative Binding Free Energy Network
- Revealing the H2O/Na environments in Hydrated Manganese Iron Prussian White: a D/H exchange and machine-learning-assisted MD simulation study
- Cross-exposure transferability and failure boundaries of self-supervised DNN denoising for AR-HAXPES depth profiling
- NEVPT2 Multiple Spawning Molecular Dynamics Simulations for Uracil
- Photo-Physics of Halogenated-benzylidene-hydrazineyl-4-trifluoromethylthiazole combined Experimental and Computational study
- Water-Soluble Diiron Bis-Aminocarbyne Complexes: Photoinduced CO Substitution, Generation of Diiron(I) Aqua-Carbonyl Complexes, and Biological Evaluation
- Quantifying Multi-Objective Optimization in Generative Chemistry for Molecule Design