Results 261 to 270 of about 1,053,365 (324)

PTF-Vāc: An explainable and generative deep co-learning encoder-decoder system for ab initio discovery of plant transcription factor binding sites. [PDF]

Plant Commun
Gupta S, Jyoti, Bhati U, Kesarwani V, Sharma A, Shankar R.   +5 more
europepmc   +1 more source

Room‐Temperature Alane Dehydrogenation for Visible‐Light‐Driven Photocatalytic Hydrogen Supply System

Advanced Science, EarlyView.
In situ formed Al/MOF enables viable visible‐light‐driven photocatalytic dehydrogenation of alane (AlH3) confirming practical application. Results demonstrate that Al nanoparticles prolong lifetime of photogenerated charge carriers via localized surface plasmon resonance induced hot electron injection, while AlH3 chemisorption triggers interfacial ...
Ting‐Ting Li, Li‐Cheng Liang, Rui‐Qi Chen, Chun‐Qi Zhang, Sheng‐Nan Zhang, Wen‐Wen Cheng, Xi‐Hao Chen, Ning Wang, Juan‐Ding Xiao, Qing‐Qing Yang, Fei Liang, Chao‐Feng Zhang   +11 more
wiley   +1 more source

Spontaneous and Piezo Polarization Versus Polar Surfaces: Fundamentals and Ab Initio Calculations. [PDF]

Materials (Basel)
Strak P, Kempisty P, Sakowski K, Piechota J, Grzegory I, Monroy E, Kaminska A, Krukowski S.   +7 more
europepmc   +1 more source

Hierarchical Embedded Sphere Model: An Interpretable ML‐Guided Multiscale Descriptor Engineering Decodes OER Activity on TM@MO2 Catalysts

Advanced Science, EarlyView.
Hierarchical Embedded Sphere Model combines DFT and interpretable machine learning to decode catalytic activity on TM‐doped MO2. It disentangles global electronic, active‐site, and local coordination effects, revealing two activation mechanisms: dopant‐driven (Rh@MO2) and coordination‐mediated (Fe@ZrO2).
Ziyuan Li, Shan Gao, Yunhan Wang, Yueyu Zhang, Weichao Wang, Xiangmei Duan   +5 more
wiley   +1 more source

IMPACT-4CCS: Integrated Modeling and Prediction Using Ab Initio and Trained Potentials for Collision Cross Sections. [PDF]

J Comput Chem
Farmer C, Medina H.
europepmc   +1 more source

Large Anomalous Hall Effect, Non‐Vanishing Berry Curvature in (110) FeRh Antiferromagnet Films via Interface Strain

Advanced Science, EarlyView.
This study demonstrates a strain‐tunable anomalous Hall response in the (110)‐oriented FeRh thin film. First‐principles calculations reveal that strain‐induced symmetry lowering redistributes Berry curvature near the Fermi level via band shifts and avoided crossings.
Yun‐Ho Kim, Gil‐Sung Kim, Jae Won Choi, Jung‐Min Cho, Won‐Yong Lee, Hongkee Yoon, Yeonho Choi, Shelby Fields, Steven Bennett, Mona Zebarjadi, Young‐Gui Yoon, Sang‐Kwon Lee   +11 more
wiley   +1 more source

From MAX to MXene: Unveiling Robust Magnetism and Half-Metallicity in Cr₂ZnC and Its Half-Metallic 2D Cr₂C Through Ab-Initio Investigation. [PDF]

Nanomaterials (Basel)
Lokbaichi A, Gueddouh A, Gueribiz D, Rougab M, Lagoun B, Elhamra F, Mahammedi A, Marfoua B.   +7 more
europepmc   +1 more source

Improved Air Stability of Li Argyrodites Through PS43− Rotation Suppression by Al and Se Co‐Substitution for All‐Solid‐State Batteries

Advanced Science, EarlyView.
Al/Se co‐substitution in Li6PS5Cl achieves enhanced dry‐air stability and improves Li+ conductivity, retaining 85% of its high Li+ conductivity (4.91 mS cm−1 at 30 °C) after dry‐air exposure (dew point −40 °C for 5 h). The stability enhancement is experimentally validated and underpinned by theoretical analyses indicating suppressed rotation of P[S2SeO]
Juhyoun Park, Jihun Lee, Yoon‐Seong Kim, Donghyeok Kim, Minseo Jang, Junwoo Lee, Hae‐Yong Kim, Changhun Park, Jeongheon Kim, Habin Chung, Kyung‐Wan Nam, Dong‐Hwa Seo, Yoon Seok Jung   +12 more
wiley   +1 more source

Effective Electron-Vibration Coupling by Ab Initio Methods. [PDF]

J Chem Theory Comput
Dorfner MFX, Ortmann F.
europepmc   +1 more source