Results 171 to 180 of about 38,633 (256)

On machine learning based QSPR analysis of amphetamine derivatives using regression models. [PDF]

Sci Rep
Hanif MF, Hashem AF, Hussain M, Fiidow OA.   +3 more
europepmc   +1 more source

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era. [PDF]

J Chem Theory Comput
Li Z, Chen X, Wen H, Zhang RQ, Li M, Zhang X, Yin H, Yang Q, Lam KY, Lio P, Yiu SM.   +10 more
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

A thermodynamically consistent approach to modeling epithelial solute and water transport in the proximal convoluted tubule. [PDF]

J Biol Phys
Noroozbabaee L, Dowrick JM, Blanco PJ, Nickerson DP.   +3 more
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

Committors without Descriptors. [PDF]

J Chem Theory Comput
Kang P, Zhang J, Trizio E, Hou T, Parrinello M.   +4 more
europepmc   +1 more source

Thermal‐Driven Diode Polarity Switching From Competing Helical Superconducting States in WTe2/α‐Fe2O3 Heterostructures

Advanced Materials, EarlyView.
A Nb‐proximitized Josephson junction based on a WTe2/α‐Fe2O3 heterostructure exhibits a robust superconducting diode effect with programmable polarity. The diode direction can be trained by magnetic fields and switched by temperature cycling, revealing tunable finite‐momentum pairing states and competing superconducting states in symmetry‐broken ...
Enze Zhang, Grant Z. X. Yang, Zi‐Ting Sun, Xinhou Chen, Shishun Zhao, Chufan Chen, Chenhui Zhang, Fanrui Hu, K. T. Law, Hyunsoo Yang   +9 more
wiley   +1 more source

The Polytope Formalism: application to molecular constitution and the prospect of a complete description of Chemical Space. [PDF]

Chem Sci
Canfield PJ, Crossley MJ.
europepmc   +1 more source

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source