Results 201 to 210 of about 30,083 (262)

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

Navigating polymorph generation and distilled-potential development via entropy-symmetry landscapes for metal plasticity mechanisms. [PDF]

Nat Commun
Li Z, Liu T, Wan X, Zhao S, Zhang Z, Zhou E, Yu W, Zuo Y, Robertson J, Liu S, Guo Y.   +10 more
europepmc   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations. [PDF]

PLoS One
Bian G, Zhang Y, Shen Y, Xiao P, Zhang D, Xie J, Li X, Chen D, Hu K, Hu C.   +9 more
europepmc   +1 more source

Computer session on thermodynamics

EPJ Web of Conferences, 2011
openaire   +2 more sources

Superatom Distortion Induces Triferroicity and Spin Splitting in Two‐Dimensional Antiferromagnets

Advanced Science, EarlyView.
The incorporation of superatoms into a 2D square lattice induces symmetry breaking, thereby enabling concurrent coupling among magnetism, ferroelectricity, and ferroelasticity. This strategy achieves triferroic behavior—characterized by spin‐split antiferromagnetic ground states—and offers a viable pathway toward energy‐efficient spintronic devices ...
Zhen Gao, Fengxian Ma, Guoping Gao, Weizhen Meng, Ying Liu, Yandong Ma, Yalong Jiao   +6 more
wiley   +1 more source

Development and evaluation of an effective solubility prediction model for pharmaceuticals in organic solvents using machine learning based on eXtreme Gradient Boosting. [PDF]

Sci Rep
Valavi M, Assareh M, Khoshsima A, Svärd M.   +3 more
europepmc   +1 more source

Carbon Interlayer with Uniformly Anchored ZnO Nanoparticles: Surface‐Energy‐Driven Coble Creep for Practical Anode‐Free Solid‐State Batteries

Advanced Science, EarlyView.
We used a zinc oxide–carbon composite interlayer (ZnO@C) via the electron‐beam (e‐beam) irradiation method to fabricate a cost‐effective, high‐energy‐density, anode‐free solid‐state battery. Chemical anchoring between the ZnO and carbon enabled uniform nanoscale morphology, mitigating the high surface energy of the ZnO NPs.
Joonhyeok Park, Jeongheon Kim, Seungwoo Lee, Jaeik Kim, Il Woo Ock, Seunggun Choi, Jooheon Sun, Gunwoo Cha, Seungmin Han, Hyungjun Lee, Jun Lim, Hyun‐Suk Kang, Jiung Cho, Jong Sung Jin, Seho Sun, Ungyu Paik, Taeseup Song   +16 more
wiley   +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

Methodological Frameworks for Computational Electrocatalysis: From Theory to Practice. [PDF]

Small Methods
Re Fiorentin M, Bianchi MG, Christiansen MAH, Ciotti A, Risplendi F, Wang W, Jónsson EÖ, Jónsson H, Cicero G.   +8 more
europepmc   +1 more source