Results 181 to 190 of about 1,945 (280)

A hierarchy index for networks in the brain reveals a complex entangled organizational structure. [PDF]

Proc Natl Acad Sci U S A
Pathak A, Menon SN, Sinha S.
europepmc   +1 more source

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

Assessing graphite schist as a supplementary cementitious material in concrete for antifungal activity, strength, hydration, microstructure, and radiation shielding. [PDF]

Sci Rep
Serry M, Zayed AM, Tagyan AI, Ramadan W, Metwally BS, Rashad AM, Shendy H, Abdelgwad AMA, Abdelaziz MH, El-Khayatt AM, Kansouh WA, Shahien MG, Masoud MA.   +12 more
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

Integrated Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulations Accelerate the Discovery of Novel PDE1 Inhibitors with Potential for the Treatment of Idiopathic Pulmonary Fibrosis. [PDF]

Molecules
Cai XL, Xue ZH, He SJ, Luo WH, Liu RD, Zhou Q, Zhang C.   +6 more
europepmc   +1 more source

Opportunities of Semiconducting Oxide Nanostructures as Advanced Luminescent Materials in Photonics

Advanced Materials, EarlyView.
The review discusses the challenges of wide and ultrawide bandgap semiconducting oxides as a suitable material platform for photonics. They offer great versatility in terms of tuning microstructure, native defects, doping, anisotropy, and micro‐ and nano‐structuring. The review focuses on their light emission, light‐confinement in optical cavities, and
Ana Cremades, Pedro Hidalgo, David Maestre, Ruth Martínez‐Casado, Emilio Nogales, Beatriz Rodríguez, G. Cristian Vásquez, Bianchi Méndez   +7 more
wiley   +1 more source

A nomogram based on dual-layer spectral detector CT-derived 40-KeV virtual monoenergetic images and iodine maps for preoperative prediction of regional lymph node metastasis in colorectal cancer. [PDF]

BMC Med Imaging
Chen Y, Xu Y, Cai W, Chen G.
europepmc   +1 more source

Atomic decomposition of molecular properties

, 2016
In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning.
openaire   +1 more source

2D Co‐Mo‐Hydroxide‐Based Multifunctional Material for the Development of H2‐Based Clean Energy Technologies

Advanced Materials, EarlyView.
2D α‐Co(OH)2 interleaved with Mo species displays an appealing dual functionality for the production and use of green hydrogen.Mo incorporation greatly benefits the electrochemical behaviour in Oxygen Evolution Reaction for H2 production, while the magnetocaloric response at liquid H2 temperature paves the way for alternative cryogenic refrigerants ...
Daniel Muñoz‐Gil, Celia Castillo‐Blas, Dawid Krystian Feler, Isabel Gómez‐Recio, Miguel Tinoco, Ana Querejeta‐Fernández, Rodrigo González‐Prieto, Felipe Gándara, Romualdo Santos Silva Jr, Pilar Ferrer, Carlos Prieto, Luc Lajaunie, José Luis Martinez‐Peña, María Luisa Ruiz‐González, José María González‐Calbet   +14 more
wiley   +1 more source

Enhanced Krylov Methods for Molecular Hamiltonians: Reduced Memory Cost and Complexity Scaling via Tensor Hypercontraction. [PDF]

J Chem Theory Comput
Wang Y, Luo M, Reumann M, Mendl CB.
europepmc   +1 more source