Results 201 to 210 of about 137,993 (255)

3D Anodic Alumina Nanoarchitectures: A Decade of Progress from Foundational Science to Functional Metamaterials

Advanced Materials, EarlyView.
Ordered three‐dimensional anodic aluminum oxide (3D‐AAO) nanoarchitectures with longitudinal and transverse pores enable architecture‐driven metamaterials. The review maps fabrication advances, including hybrid pulse anodization, and shows how 3D‐AAO templates tailor properties across magnetism, energy, catalysis, and sensing.
Marisol Martín‐González
wiley   +1 more source

Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules. [PDF]

Sci Data
Zhu Y, Li M, Xu C, Lan Z.
europepmc   +1 more source

Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis

Advanced Materials, EarlyView.
Eutectozymes are sustainable hybrid materials that embed a GOx–HRP cascade within hydrophobic eutectogels featuring a dual supramolecular–covalent network. This architecture preserves native enzyme structure and stability, enables efficient heterogeneous biocatalysis in aqueous media, and positions eutectogels as robust platforms for next‐generation ...
Manuel Eduardo Martinez Cartagena, Lucia Suarez, Aitor Ontoria, Francisca J. Benitez, Elixabete Rezabal, María Soledad Orellano, Marcelo Calderón, Cristián Huck‐Iriart, Agustin S. Picco, Matias L. Picchio, Ana Beloqui   +10 more
wiley   +1 more source

Selection of Representative Asphaltene Molecules in an Asphalt Molecular Model Based on Quantum Chemistry and Statistical Analysis. [PDF]

Molecules
Zhu J, Xia G, Shen D, Li Y, Jin B, Wu S.
europepmc   +1 more source

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 more
wiley   +1 more source

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method. [PDF]

J Chem Theory Comput
Nováček M, Řezáč J.
europepmc   +1 more source

One‐Dimensional Materials Supported in Two‐Dimensional Van der Waals Metal–Organic Frameworks with Optical Anisotropy Switching via Twist‐Engineering

Advanced Materials, EarlyView.
We introduce a molecular strategy to assemble one‐dimensional (1D) materials into two‐dimensional (2D) van der Waals metal–organic frameworks (MOFs). Crystals of [FeX(pzX)(bpy)] (X = Cl, F) form anisotropic 2D layers that can be mechanically exfoliated into thin sheets.
Eleni C. Mazarakioti, Carla Boix‐Constant, Iván Gómez‐Muñoz, Diego López‐Alcalá, Sergio Revuelta, Marco Ballabio, Vasileios Balos, José J. Baldoví, Enrique Cánovas, Josep Canet‐Ferrer, Guillermo Mínguez Espallargas, Samuel Mañas‐Valero, Eugenio Coronado   +12 more
wiley   +1 more source

Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals. [PDF]

Anal Chem
Hecht H, Rojas WY, Ahmad Z, Křenek A, Klánová J, Price EJ.   +5 more
europepmc   +1 more source

QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-pK_a Predictions. [PDF]

J Chem Theory Comput
Abarbanel OD, Hutchison GR.
europepmc   +1 more source

Comparative Study of Isomeric TFSI and FPFSI Anions in Li-Ion Electrolytes Using Quantum Chemistry and Ab Initio Molecular Dynamics. [PDF]

J Phys Chem B
Kubisiak P, Narkevičius D, Nicotri C, Eilmes A.   +3 more
europepmc   +1 more source