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- Accurate representation of the continuum orbital in a Gaussian basis set: application to Auger decay rates
- Bicarbonate/carbonic acid equilibria in aqueous solutions: Conformational Dynamics, Ion-Pair Speciation, and Free Energy Landscapes from Ab Initio Molecular Dynamics and Metadynamics
- An Interacting-Response Constraint for Photon Density Functionals
- Q-Score: A Quantum-Native Scoring Function for Molecular Docking
- Disorder-Induced Eigenstate Localization of Molecular Polaritons Despite Spectroscopic Strong Coupling
- Resource-efficient energy-based operator selection in fermionic ADAPT-VQE via exact Hamiltonian transformation
- Steering interfacial molecular structures by substrate-molecule charge transfer.
- Deaminative contraction for the preparation of substituted phenanthrenes.
- Binary Ni–Cu metal–organic framework@carbon nanotube hybrid for high-performance supercapacitors and efficient water splitting
- Click-chemistry targeting of inflammation using NIR-emitting lanthanide nanoparticles with preserved optical functionality
- Membrane deformation supports ion conduction by the star of David [2]catenane
- Greener and more sustainable access to 6,7-dimethoxy-2-aryl-4-aminoquinazolines via microwave-assisted chemo-selective synthesis in bio-renewable solvents
- Phosphonic, arsonic, stibonic, and bismuthonic acids: a unified perspective on a fragmented family of group 15 oxyacids
- Tetrazine-based bio-protection: reversible masking of cell surface thiols for orthogonal cellular chemistry
- Inducing p-type conductivity and NIR activity of oxygen doped g-C3N4 porous micro-rods for elevated photocatalytic H2O2 production
- First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers
- Polarization-multiplexed spatial filtering in a symmetric TiO2 metasurface with an anisotropic van der Waals gap fill
- Synthesis, in silico studies, and in vitro evaluation of novel isoindigo inhibitors targeting wild-type and D835Y mutant FLT3
- Concentration-dependent nitrogen functionalization of graphene nanoplatelets: structural, surface, and electrical properties
- Synthesis of fluorescent [1,2,4]triazolo[1,5-a]pyrimidines and study of their photophysical behavior
- Drug–drug adsorption-based miniaturized solid phase extraction of amlodipine from biological samples before HPLC–PDA analysis
- Green synthesis of high quantum yield tyrosine-derived carbon quantum dots with intrinsic osteo-supportive bioactivity
- NBS-promoted oxidative C–H/O–H cross-coupling reaction of cyclic sulfamidate imines with alcohols
- Hydrophobicity–flexibility synergy in tween micelles: kinetic modulation towards sustainable oxidation of l-leucine
- Design, click synthesis, and biological evaluation of novel uracil-1,2,3-triazole hybrids as dual EGFR/CDK1 inhibitors: antiproliferative activity, mechanistic insights, and in silico studies