Theoretical & computational chemistry
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208 studies
- Graph Laplacian spectral descriptors for alignment-free molecular shape and electrostatic comparison
- Full-length Tau disrupts fluid zwitterionic supported lipid bilayers
- χ-SOM: emergent self-organizing maps for large chemical space visualization
- How PNIPAM Microgel Architecture Controls Pickering Foam Formation
- Cheminformatics as a core driver of molecular discovery and design
- Building a Physically Interpretable Compressed Chemical Space via Grid-Based Optimization
- Static Electric Field Effects on the Photoisomerisation of a Protonated Schiff Base Model
- LAO+: Focused, Multi-Replica Accelerated Orthogonal Sampling for Robust Binding Free Energy Predictions
- Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy
- Asymmetric Diphosphane Dioxides With A–π–A–π’–D Scaffolds for High‐Purity Deep‐Blue Luminescence
- Highly sensitive and selective fluorescent bis-thiosemicarbazone chemosensor for dual recognition of Zn²⁺ and pyrophosphate anions (P₂O₇⁴⁻) with bioimaging applications
- Spectroscopic identification of gauche and trans conformers in L-phenylalanine Fiber and hydrogel via CH/CD stretching vibrations
- Evaluating global emission inventories of biogenic bromocarbons
- Enhanced sampling enables binding site water reorganization in polarizable absolute binding free energy calculations
- Ultrastable Water‐in‐Water Emulsions by Addition of Polyion Complex Micelles
- Reproducible chiroptical activity from aggregated chiral thienopyrroledione–fluorene π‑conjugated polymers
- Boron Monofluoride Complexes Bearing π‐Expanded Coumarin Subunits: Facile Synthesis, Crystal Structure, and Solid‐State Enhanced Emission
- Zinc Tetrabenzotriazaporphyrins: Improved Synthesis, Structural Analysis and Photophysical Properties
- Phase stability and magnetocaloric properties of Gd 2 OS 2 and γ-Gd 2 S 3 : a combined experimental and theoretical study
- Laboratory Characterization and Interstellar Search for a New Interstellar Candidate: 2,3-Butadienal
- Nitrite to Nitrate Spontaneous Oxidation in Suspended Aqueous Droplets
- Identification of flavonoids from natural products against hyperlipidaemia through computational approaches
- Axel Dieter Becke: Not just the “B” in “B3LYP”
- Revisiting the intersystem crossing mechanisms in chromophore dimers through the lens of excitonic coupling: a case study of naphthalimide
- Mapping and Modeling Interfacial pH Dynamics at Enzymatic Microelectrode