Results 211 to 220 of about 2,867,791 (321)

Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT. [PDF]

J Comput Chem
Majumdar A, Ramakrishnan R.
europepmc   +1 more source

Ultrastable Photoactive Halide Perovskite Nanocrystal‐Sensitized SnO2 Nanorods for Room‐Temperature NO2 Detection

Advanced Functional Materials, EarlyView.
ABSTRACT Metal oxide (MOx)‐based NO2 gas sensors typically require high temperatures or ultraviolet light, limiting their practical use. To enable visible‐light activation at room temperature, efficient and stable photosensitizers should be integrated with nanostructured MOx hosts.
Yeonji Yuk, Dokyum Kim, Jun‐Cheol Park, Yoonsung Jung, Inhyeok Oh, Donghyeon Lee, Yejoon Kim, Ji‐Eun Yeo, Young Min Song, Chang‐Lyoul Lee, Sanghan Lee   +10 more
wiley   +1 more source

Unveiling dual-functional umami peptides with antioxidant effects from eggshell membrane byproducts: A machine learning-guided approach integrating molecular simulation and quantum chemistry. [PDF]

Food Chem X
Zhu L, Li J, Guyonnet V, Xu Y, Dai Q, Zhang M, Wang H, Yi Y, Xu W.   +8 more
europepmc   +1 more source

Trap‐Assisted Transport and Neuromorphic Plasticity in Lead‐Free 2D Perovskites PEA2SnI4

Advanced Functional Materials, EarlyView.
An artificial retina built from lead‐free layered perovskite (PEA)2SnI4 converts light input into a persistent photocurrent and sums successive flashes over time. Micro/nanocrystals integrated on electrodes act as synapse‐like pixels that perform temporal integration directly in hardware. This in‐sensor preprocessing merges detection and computation on
Ofelia Durante, Valeria Demontis, Jonas Riisnaes Karl, Lam Hoi Tung, Sebastiano De Stefano, Daniela Marongiu, Adolfo Mazzotti, Aditya Bhardwaj, Francesco Mattana, Elisa Pili, Selene Matta, Federico Paolucci, Michele Saba, Andrea Mura, Giovanni Bongiovanni, Monica F Craciun, Saverio Russo, Antonio Di Bartolomeo   +17 more
wiley   +1 more source

Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry. [PDF]

Molecules
Olosunde A, Hu X.
europepmc   +1 more source

Exciton‐Polaritons in Nanoscale Metal‐Organic Frameworks: A Platform for the Reversible Modulation of Strong Light‐Matter Coupling via the Chemical Environment

Advanced Functional Materials, EarlyView.
Strong exciton‐photon coupling is achieved by integrating porphyrin ligand‐based MOF nanoparticles in optical cavities, as evidenced by pronounced polariton branch anticrossing. The porous nature of the resonator enables precise, reversible tuning via vapor pressure, unlocking unprecedented chemical‐environment controlled dynamic polaritonic platforms ...
Beatriz de Sola‐Báez, Laura Caliò, Mauricio E. Calvo, Juan F. Galisteo‐López, Jesús Hernández‐Saz, Miriam Herrera‐Collado, Carolina Carrillo‐Carrión, Hernán Míguez   +7 more
wiley   +1 more source

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents. [PDF]

Sci Data
Williams NJ, Kabalan L, Stojanovic L, Zólyomi V, Pyzer-Knapp EO.   +4 more
europepmc   +1 more source

Mapping Nanoscale Buckling in Atomically Thin Cr2Ge2Te6

Advanced Functional Materials, EarlyView.
Atomic‐resolution STEM is used to resolve nanoscale buckling in monolayer Cr2Ge2Te₆. A noise‐robust image analysis reconstructs three‐dimensional lattice distortions from single plan‐view images, revealing pronounced defect‐driven nm‐scale out‐of‐plane buckling.
Amy Carl, Nicholas Clark, David G. Hopkinson, Matthew Hamer, Matthew Watson, Laxman Nagireddy, James E. Nunn, Alexei Barinov, Yichao Zou, William Thornley, Casey Cheung, Wendong Wang, Sam Sullivan‐Allsop, Xiao Li, Astrid Weston, Eli G. Castanon, Andrey V Kretinin, Cephise Cacho, Neil R. Wilson, Sarah J. Haigh, Roman Gorbachev   +20 more
wiley   +1 more source

Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model. [PDF]

Adv Sci (Weinh)
Wang L, Li N, Cao M, Zhu Y, Xiong X, Li L, Zhu T, Pei H.   +7 more
europepmc   +1 more source

Quasi‐Static to Supersonic Energy Absorption of Nanoarchitected Tubulanes and Schwarzites

Advanced Functional Materials, EarlyView.
Nanoarchitected energy‐absorptive Tubulanes exhibit record energy absorption under quasi‐static conditions and exceptional inelastic energy dissipation under 750 m s−1 ballistics impact, with high performance spanning strain rates of 12 orders of magnitude.
Peter Serles, Alianna Maguire, Thomas Butruille, Jet Lem, Shuo Yang, Pedro Guerra Demingos, Sahar Choukir, Michel Haché, Boran Kumral, Katherine Jia, Charles Jia, Yu Zou, Chandra Veer Singh, Carlos M. Portela, Jun Lou, Pulickel M. Ajayan, Tobin Filleter   +16 more
wiley   +1 more source