Chemistry
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- The Role of Electron-Nuclear Coupling on Chemical and Physical Processes
- Towards Out-of-Distribution Uncertainty Quantification for Machine-Learned Interatomic Potentials via Pre-Training
- Surface Hopping Dynamics on Adiabatic States Propagated with Real-Time TDDFT
- A Hybrid Message-Passing and Electric-Field Representation for Electrostatic QM/MM Embedding with Machine Learning Interatomic Potentials
- eCAS: An Orbital Embedding Method for Quantum Computing
- Streptavidin-Biotin Binding is Intrinsically Non-Cooperative, but Experimental Artefacts Can Induce Apparent Positive Cooperativity
- Atomistic Emergence of Vibrational Polariton Condensation
- Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory
- De l’ingénierie des liquides ioniques à base d’imidazolium à la carbonisation contrôlée de la biomasse
- Valorization of endemic sigupai aceh rice husk as a renewable cellulose source for nanocellulose production via sulfuric acid hydrolysis.
- Transient polymer nanocomposites with programmable functions for zero-residue and self-regulating food applications.
- Biosynthesis, characterization, and acaricidal activity of silver nanoparticles from Ficus carica leaf extract against Rhipicephalus (Boophilus) microplus ticks, a Vector of Bacterial Pathogens".
- A sail-shaped ZnO nanowire structure: simultaneously boosting light receiving capacity and carrier transportability.
- Relative stability of chlorthalidone (CTD) Forms I and II: integrated experimental and theoretical insights into the superior thermodynamic stability of CTD-I driven by intra- and intermolecular interactions.
- Quinoxaline-Triazole Hybrids: Exploring the Impact of Substituent Architecture on Cytotoxic Potency and Receptor Interaction.
- Preparation, Spectroscopic Elucidation, Antioxidant Potential, Enzyme Inhibition, and Molecular Docking Studies of Novel Schiff Base-Derived Thiosemicarbazones.
- Enhancing the Performance of All-Solid-State Energy Storage Devices via Interfacial Reaction Analysis of Ion Storage and Ion Conduction Materials
- Sustainable quinoa production in Morocco: balancing productivity and environmental performance
- Selective Chain Scission of L‐Lactide/ε‐Caprolactone Chain Shuttled Copolymers
- Morphology-engineered Ag/ZnO coral-like nanoplates for visible-light photocatalytic degradation of methyl orange and decolorization of palm oil mill effluent
- A GRPR-targeted near-infrared fluorescent probe for precise tumor imaging and intraoperative surgical navigation
- Cellulose nanofiber-enabled MXene textronics for wearable therapeutic applications
- Prediction of aluminium distributions in zeolites using basin-hopping and machine learning potentials
- Glutathione-functionalized PVC for hydrogen-bonding assisted fluorescein adsorption and radical scavenging
- Unlocking the electronic and adsorption origin of doping-engineered WS2 monolayers: a DFT investigation with machine learning validation