Theoretical & computational chemistry
208 studies14 in 7 days66 in 30 days
Filters
Latest
208 studies
- 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
- RPAx Instabilities from Ground- and Excited-State References
- 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
- Unconventional DNA architecture in a dopamine–bound aptamer complex
- Electronic Coupling of Molecular Complexes to Au Electrodes Mediated via Host-Guest Interactions
- Heterojunction engineering powered by CIGS solar cells for boosted photocatalytic methane coupling
- Properties of Charges Conjugated Polymers Deposited by Electrospraying on substrates with an insulating Oxide layer
- Cu(In,Ga)Se₂ Solar Cells: Device Stability Based on Chemical Flexibility
- The effect of torsion-inducing methyl substituents on the delayed luminescence of star-shaped emitters
- Proton transport drives allosteric conformational changes in the MmpL3 transporter
- AB-DB v2.0: an integrated chemoinformatic resource for antimicrobial compounds