Results 191 to 200 of about 2,575,718 (291)

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Transfer-Learning Deep Raman Models Using Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Kamran J, Hniopek J, Bocklitz T.
europepmc   +1 more source

Microscopic Insights into Magnetic Warping and Time‐Reversal Symmetry Breaking in Topological Surface States of Rare‐Earth‐Doped Bi2Te3

Advanced Materials, EarlyView.
Magnetic doping of the topological insulator Bi2Te3 with erbium adatoms induces out‐of‐plane magnetism and breaks time‐reversal symmetry, opening a Dirac gap and driving a Fermi surface transition from hexagonal to star‐of‐David geometry. Microscopy, spectroscopy, and magnetic dichroism reveal atomically controlled magnetic interactions that tailor the
Beatriz Muñiz Cano, Fabián Calleja, Ji Dai, Massimo Tallarida, Vera Marinova, Alessandro Barla, Marc G. Cuxart, Pierluigi Gargiani, Gonzalo N. Molina, José Angel Silva‐Guillén, Adriana I. Figueroa, Kevin García‐Díez, Sergio O. Valenzuela, Aitor Mugarza, Amadeo L. Vázquez de Parga, Rodolfo Miranda, Francisco Guinea, Manuela Garnica, Miguel A. Valbuena   +18 more
wiley   +1 more source

Q-GEM: Quantum Chemistry Knowledge Fusion Geometry-Enhanced Molecular Representation for Property Prediction. [PDF]

Adv Sci (Weinh)
Yang Z, Wang L, Huang T, Wang Y, Gao M, Hou T, Ding J, Xiao J.   +7 more
europepmc   +1 more source

Water Permeates and Plasticizes Amorphous Carbon Dots: Unraveling the Inner Accessibility of the Nanoparticles by Glass Transition Studies

Advanced Materials, EarlyView.
The water permeability of amorphous carbon dots (CDs) is demonstrated by investigating their plasticization. Novel polyamide‐based and amorphous nanoparticles are synthesized by controlling their inner packing density. Water plasticization is evidenced by the decrease of the CDs glass transition temperature with increasing the hydration degree.
Elisa Sturabotti, Valerio Di Lisio, Lucia Cardo, Alessandro Camilli, Estela Moretón Alfonsín, Daniele Cangialosi, Amaia Iturrospe Ibarra, Arantxa Arbe, Maurizio Prato   +8 more
wiley   +1 more source

Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry Descriptors. [PDF]

J Chem Theory Comput
Kimber P, Mattock J, Wheeler S, Mullaney J, Beardah A, Fellows J, Jolley K, Plasser F.   +7 more
europepmc   +1 more source

Self‐Cooling Molecular Spin Qudits

Advanced Materials, EarlyView.
A material made of [GdEr] molecular dimers can encode a qudit and perform as a magnetic refrigerant. Microwave resonant pulses coherently manipulate its 16 spin states, while direct demagnetization measurements cool the material and a device down to temperatures below 1 K.
Elías Palacios, David Aguilà, David Gracia, Diamatoula Maniaki, Leoní A. Barrios, Alessandro Chiesa, Jesús I. Martínez, Valentin Novikov, Olivier Roubeau, Stefano Carretta, Marco Evangelisti, Guillem Aromí, Fernando Luis   +12 more
wiley   +1 more source

Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design. [PDF]

Chem Rev
Guido CA, Zinna F, Pescitelli G.
europepmc   +1 more source

Solvent‐Free Thermal Defect Engineering in Molecular Frameworks With Volatile Linkers

Advanced Materials, EarlyView.
Thermal removal of neutral volatile linkers enables precise and solvent‐free generation of metal vacancies in MOFs. This strategy affords redox‐stable, coordinatively unsaturated FeII sites with tunable spin, ligand coordination, and catalytic behavior. The approach offers a general route to design defect‐functional materials through local coordination
Sonia Martínez‐Giménez, Alejandro Orellana‐Silla, Marta Galbiati, Efrén Navarro‐Moratalla, Luca Braglia, Sara Stolfi, José Antonio Real, Víctor Rubio‐Giménez, Sergio Tatay, Carlos Martí‐Gastaldo   +9 more
wiley   +1 more source

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework. [PDF]

J Chem Theory Comput
Suman D, Nigam J, Saade S, Pegolo P, Türk H, Zhang X, Chan GK, Ceriotti M.   +7 more
europepmc   +1 more source