Results 221 to 230 of about 3,626 (270)

A Learning Framework for Atomic-Level Polymer Structure Generation. [PDF]

Chem Mater
Jain A, Srivastava A, Ramprasad R.
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

A QSPR study of coronary artery disease drugs using eccentricity-based indices. [PDF]

Sci Rep
Iqbal N, Akhter S, Alraih AM, Iqbal Z, Aslam A, Tola KA.   +5 more
europepmc   +1 more source

Ferroelectric Devices for In‐Memory and In‐Sensor Computing

Advanced Science, EarlyView.
Inspired by biological systems, in‐memory and in‐sensor computing overcome von Neumann bottlenecks. Ferroelectric devices can mimic synaptic functions and sense stimuli like light or force, therefore are ideal for these paradigms. This review introduces the ferroelectric devices applied for in‐memory and in‐sensor computing, covering their structures ...
Hong Fang, Ronghuan Xie, Qiang Cao, Shishen Yan, Xiaolin Wang, Limei Zheng   +5 more
wiley   +1 more source

A light-weight Graph Neural Network for the prediction of ³¹P Nuclear Magnetic Resonance signals. [PDF]

J Cheminform
Domnjuk D, de Wiljes J, Geitner R.
europepmc   +1 more source

Harnessing Phase Separation for the Development of High‐Performance Hydrogels

Advanced Science, EarlyView.
ABSTRACT Hydrogels are indispensable for the development of next‐generation bioelectronics, soft robotics, and biomedical devices, where their mechanical properties determine performance and reliability. Among strategies to enhance hydrogel mechanics, phase separation enables controlled heterogeneity resulting in gel networks that are reinforced by ...
Yue Shao, Yiming Ma, Baihao Shao, Molly M. Stevens   +3 more
wiley   +1 more source

On statistical analysis of topological indices and heat of formation for titanium diboride network. [PDF]

Sci Rep
Ismail R, Saher R, Hanif MF, Hanif MF, Siddiqui MK, Fufa SA.   +5 more
europepmc   +1 more source

Structural and Compositional Effects on the Scintillation Properties of Fast Emitting Metal‐Organic Frameworks

Advanced Science, EarlyView.
The crystalline structure, the atomic numbers of the constituent elementsand the size of MOF crystals each influence their photoluminescence and scintillation properties in distinct ways. Together, these factors provide valuable guidelines for designing systems with optimized performance and tunable timing characteristics, arising from the synergistic ...
Francesca Cova, Jacopo Perego, Biplab Joarder, Nobuhiro Yanai, Anna Vedda, Silvia Bracco, Angiolina Comotti, Angelo Monguzzi, Irene Villa   +8 more
wiley   +1 more source

On topological co-index polynomials for predictive modeling of the physicochemical properties of antiviral drugs. [PDF]

Sci Rep
Meharban S, Ullah A, Zaman S, Abd-Elmonem A, Ali P, Alhubieshi N, Belay MB.   +6 more
europepmc   +1 more source

Multidimensional and Multifunctional Laser‐Induced Graphene (LIG) for Point‐of‐Care and Wearable Biosensing, Theranostics, and Bioactive Interfaces Toward Personalized Healthcare and Regenerative Medicine

Advanced Science, EarlyView.
Multidimensional laser‐induced graphene (LIG) spanning from 0D to 3D architectures is comprehensively reviewed for multifunctional biomedical platforms, including biosensing, theranostics, and bioactive interface applications, which highlights its potentials for point‐of‐care diagnostics, wearable health monitoring, smart drug delivery, and tissue ...
Li Zhang, Yurou Yuan, Xiaohong Ding, Wing Cheung Mak   +3 more
wiley   +1 more source