Theoretical & computational chemistry
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189 studies
- Investigation of the Enantioselectivity of three Polypeptide Liquid Crystal Solvents Using NMR Spectroscopy
- ADMET property prediction and toxicity profiling of CDK2 inhibitors: a practical cheminformatics tutorial using ADMET-AI 2.0 and RDKit
- Influence of thiophene rings on the properties of phenanthro[9,10-d]imidazole derivatives for light-emitting applications
- Development of hybrid amine-functionalized diatom-based materials for efficient formaldehyde adsorption under dry and humid conditions
- Toluene adsorption studies on carbon-based materials under controlled temperature, humidity, flow rate, and toluene concentration, using a high-precision dynamic adsorption set-up
- THP-NanoTarget: leakage-aware cheminformatics for tumor-homing peptide evaluation and conservative analog prioritization
- GCMDiff: a condition-guided diffusion framework for pharmacophore-fragment drug discovery and target-specific molecular design
- AMIA: an automated workflow for analysing the structural and dynamic effects of protein variants
- Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers
- Ultrathin Cerium Oxide Islands on Cu(111): Work Function and Reaction with Oxygen and Hydrogen at RT
- Design and synthesis of photoresponsive bent-core liquid crystals exhibiting polar smectic phases
- Empirical approaches to Fröhlich excitonic polarons in polar semiconductors
- Physicochemical, Bioactive and Technofunctional Properties of Instant Black Mashua Flour Processed by Extrusion and Drum Drying
- Elucidating the toxicogenomic mechanisms of DBP exposure on Hepatocellular carcinoma through network toxicology and molecular docking analysis
- Volatile organic compounds and their role in secondary aerosol chemistry in a cold and dark urban environment
- Dual Porphyrin Sensitized Photocatalytic System for Visible‐Light‐Driven CO₂ Reduction
- Theoretical insights into intermetallic compound surfaces in hydrogen-involving catalytic reactions
- Evolutionary and dynamic constraints converge on a conserved coupling sector in thermally adapted GH1 β-glucosidases
- Mutation-resolved ABL1 inhibitor resistance prediction under mutation-disjoint and temporal cross-study validation
- Physico-Chemical Properties of bis -2-(2-Hydroxyphenyl)-thiazole-carboxamide (BHPTC) Chelators
- Giant Purcell Broadening and Lamb Shift for DNA-Assembled Near-Infrared Quantum Emitters
- Hydrophobic remodeling of the SARS-CoV-2 RBD large loop attenuates ACE2 engagement and viral fitness
- Expanding the galactose oxidase substrate repertoire via a multi-modal computational strategy
- PCAM: proteochemometric assay-aware modeling for robust bioactivity estimation and uncertainty quantification
- Influence of water and humidity on oil paint layers: Mechanisms of uptake, swelling, and consequences for chemical and mechanical stability