Theoretical & computational chemistry
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208 studies
- Work of adhesion in dense CO2: Thermodynamic compatibility and implications for porous media
- Experimental Kinetic Study of the Reactions of Fluorine Atoms with H₂O and OH
- L’ISCR à l’avant-garde des systèmes moléculaires chiraux
- Modeling Phase Separation in Polymer-Derived Silicon Carbonitride Ceramics through Extended Machine Learning Molecular Dynamics
- TEMPO-oxidised cellulose nanofibrils from bacterial cellulose: how the cellulose source influences the gelation mechanisms
- Magneto-Optical Readout of a Chiral Single-Molecule Magnet at Telecom Wavelengths
- Homochiral Toroidal Spin State in Dy(III)-based Single-Molecule Toroics
- Collective Microscopic Dynamics in Aqueous LiTFSI from Dilute to Water-in-Salt Electrolytes: Insights from Quadrupolar NMR Relaxation and Molecular Simulations
- Counterion-Dependent Charge Transport in Ultrathin-Film Molecular Junctions
- Modular integration of MRSF-TDDFT, NAMD, and QM/MM for excited-state dynamics on the OpenQP platform
- Beyond the absorption peak: An all-experimental analysis of resonance conditions in doubly resonant sum frequency generation via intensity and phase-resolved spectroscopy
- Electrochemical kinetics, microkinetics modelling -A tutorial from basics to practical implementation
- Mechanism of the hydrazine hydrate electrooxidation reaction on Ni electrodes in alkaline media as revealed by isotopic (H/D) substitution, DFT, and kinetic modelling
- Integrative transcriptomics and reverse network pharmacology prioritize DPP4 and Achyranthes bidentata in Barrett’s esophagus
- Grand-canonical DFT applied to the electro-oxidation of 5-hydroxymethylfurfural on (substituted) NiOOH(0001)
- Landing-Energy-Controlled Surface Conformation of Electrosprayed Foldamer Molecules on Au(111)
- Reliable VOC Monitoring in Industrial Coastal Areas: Uncertainty Quantification and Variability in the Berre Basin
- Symmetry-based pulsed DNP and EPR sequences
- Coarse‐Grained Molecular Dynamics Simulations of Oxidative Aging and Stabilization in Polymer Melts With Primary Antioxidants: Effects of Antioxidant Concentration and Molecular Architecture
- Self-Salting Coacervates: Interfacial Tension Reveals a Critical-Like Self-Suppression of Complex Coacervation
- Signal peptidase complexes set species-specific rules for signal peptide cleavage
- Novel aptasensor coupling electrochemistry and microfluidics for the detection of luteinising hormone in fertility monitoring
- Key Molecular Parameters of PEI for Efficient DNA Delivery into HEK293T Cells
- Twelve quick tips for designing AI-driven HPC workflows
- Synthesizability: The Open Question in Digital MOF Discovery