Results 61 to 70 of about 311 (214)

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source

Separable Drawings: Extendability and Crossing-Free Hamiltonian Cycles

Journal of Graph Algorithms and Applications
Generalizing pseudospherical drawings, we introduce a new class of simple drawings, which we call separable drawings. In a separable drawing, every edge can be closed to a simple curve that intersects each other edge at most once.
Oswin Aichholzer, Joachim Orthaber, Birgit Vogtenhuber   +2 more
doaj   +1 more source

Some results on the existence of Hamiltonian cycles in -compositions of bipartite digraphs

AKCE International Journal of Graphs and Combinatorics, 2020
Let D be a digraph on n vertices s1, …, sn and let D1, …, Dn be a family of vertex-disjoint bipartite digraphs. We think of D1, …, Dn as 2-colored digraphs with the same color set.
Pilar Cano, Hortensia Galeana-Sánchez, Ilan A. Goldfeder   +2 more
doaj   +1 more source

On Hamiltonian Paths and Cycles in Sufficiently Large Distance Graphs [PDF]

Discrete Mathematics & Theoretical Computer Science, 2014
Graph ...
Christian Löwenstein, Dieter Rautenbach, Roman Soták   +2 more
doaj   +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

The Solution of the Extended 16th Hilbert Problem for Some Classes of Piecewise Differential Systems

Mathematics
The limit cycles have a main role in understanding the dynamics of planar differential systems, but their study is generally challenging. In the last few years, there has been a growing interest in researching the limit cycles of certain classes of ...
Louiza Baymout, Rebiha Benterki, Jaume Llibre   +2 more
doaj   +1 more source

Fundamentals of Thermal Transport and Energy Conversion in Ultra‐High Temperature Ceramics: From Microscale Mechanisms to Macroscopic Properties

Advanced Science, EarlyView.
This review critically examines thermal transport and radiative properties of ultra‐high temperature ceramics for hypersonic flight, advanced nuclear systems, and next‐generation energy conversion devices. It explores phonon–photon–electron interactions, microstructural engineering, thermoelectric conversion, and machine learning‐accelerated multiscale
Zhipeng Pei, Yue Li, Jiayu Xing, Yue Zhu, Ru Zhang, Huan Wu, Zihao Qin, Gang Pei, Man Li   +8 more
wiley   +1 more source

Quantum Photothermal Self‐Monitoring Fiber Probes for In Vivo Photothermal Therapy

Advanced Science, EarlyView.
A miniaturized quantum photothermal fiber probe based on a metal/polymer/glass composite optoelectronic fiber that simultaneously guides lightwave and microwave was developed for the first time. The probe achieves enhanced photothermal conversion (13°C/mW, 25°C–120°C range) while providing real‐time self‐monitoring with 0.2°C thermal resolution at the ...
Wanjun Li, Ruixiao Hu, Jie Mao, Jin Wo, Yunsong Zhang, Liang Chen, Ying Liu, Zhibo Li, Yongxin Lin, Minghui Du, Yaofei Chen, Libing Zhou, Tuan Guo   +12 more
wiley   +1 more source

Quantifying Magnetic Anisotropy of Ferroelectric Fe(II) Square‐Pyramidal Systems Using Torque Magnetometry

Advanced Science, EarlyView.
Five‐coordinate, square‐pyramidal Fe(II) complexes adopting polar, non‐centrosymmetric crystal structures exhibit exceptionally large easy‐axis magnetic anisotropy. Ligand‐driven distortions critically control the anisotropy, and the dielectric, Polarization vs Elecric field and piezo response studies confirm intrinsic polarization, positioning these ...
Vijaya Thangaraj, Gemma K. Gransbury, Deepanshu Chauhan, Dipanti Borah, Gopalan Rajaraman, Mauro Perfetti, Maheswaran Shanmugam   +6 more
wiley   +1 more source

Hamilton Cycles in Double Generalized Petersen Graphs

Discussiones Mathematicae Graph Theory, 2019
Coxeter referred to generalizing the Petersen graph. Zhou and Feng modified the graphs and introduced the double generalized Petersen graphs (DGPGs). Kutnar and Petecki proved that DGPGs are Hamiltonian in special cases and conjectured that all DGPGs are
Sakamoto Yutaro
doaj   +1 more source