Theoretical & computational chemistry
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208 studies
- Radiolytic Processing of CH₄:CO₂:NH₃ Ices by Swift Heavy Ions: Coupled C–H–O-N Chemistry
- Effect of Alkyl Grafting on the Interfacial Properties and Pickering Emulsifying Efficiency of Cellulose Nanocrystals
- The three levels of stabilization in pickering emulsions stabilized by a non-modified bentonite particle: from particle efficiency to emulsion stabilization efficiency
- Exact factorization of a many-body wavefunction beyond the electron–nuclear problem
- A pictorial (and hopefully pedagogical) discussion on the Born–Oppenheimer approximation
- Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models
- MONICA: An integrated thermal manikin for simultaneous thermal comfort and occupant-centred IAQ assessment
- On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction
- The Molecular Bases of the Interaction between a Saponin from the Roots of Gypsophila paniculata L. and Model Lipid Membranes
- New Inequalities Linking the First and Second Zagreb Indices
- Cobalt Carbon Bonding during Carbon Hydrogasification Revealed by ⁵⁹Co Internal Field NMR
- Solubility prediction for ill-defined polymers: A critical comparison of Hansen parameters and COSMO-RS backfitting
- Electrochemical Fluorescence Switching in Rhodamine-Ferrocene Dyads: Spatiotemporal Control in Biomimetic Membranes
- 3D Printed X-ray Compatible Microfluidics for Online Characterization of Hexosomes: A Synchrotron SAXS-on-Chip Study with Molecular Dynamics Insights
- Influence of Lipid Thioether Modification and Formulation Method on Lipoplex Structure, Stability and Transfection Efficiency in HEK293T Cells
- Hidden Complexity in Stress‐Induced Phase Transformations of CeO₂–ZrO₂ Ceramics
- Rapid Proton‐Transfer‐Induced Alkylamine Functionalization of MXene for High‐Force Electrochemical Actuators
- Towards transferable explicit-solvent coarse-grained models for biomolecular condensates
- Carbene–tellurium adducts as colorimetric probes for the stereo-electronic profiles of carbenes in solution, and as carbene-transfer agents
- Encapsulation of Polyhedral Borane Cluster trans-[B₂₀H₂₀]2– in Cyclodextrins: Stabilizing Effect in Aqueous Solution
- Impact of aromatic ether substituents on chiroptical properties in BINOL-based systems
- The Sec11 C-terminal short helix promotes productive engagement of internal signal sequences with the signal peptidase complex
- An introduction to random rule-based chemical networks
- Tuning mechanical, barrier and water resistance properties of pectin films through almond shell-derived nanocellulose reinforcement and Ca 2+ crosslinking
- AI-guided De Novo design of DHPS inhibitors.