Results 211 to 220 of about 527,698 (329)

Stable DFT codes and frames [PDF]

, 2003
Paulo J. S. G. Ferreira, José Vieira
openalex   +1 more source

Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production

Advanced Functional Materials, EarlyView.
Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +1 more source

An automated framework for exploring and learning potential-energy surfaces. [PDF]

Nat Commun
Liu Y, Morrow JD, Ertural C, Fragapane NL, Gardner JLA, Naik AA, Zhou Y, George J, Deringer VL.   +8 more
europepmc   +1 more source

Structure and DFT Calculation of fac-Tris(3-methyl-2-phenylpyridine)Ir(III) Complex [PDF]

, 2003
Sung Ouk Jung, Youngjin Kang, Hyung Sun Kim, Yun‐Hi Kim, Kiyull Yang, Soon‐Ki Kwon   +5 more
openalex   +1 more source

Bridging Theory and Experiment: Machine Learning Potential‐Driven Insights into pH‐Dependent CO₂ Reduction on Sn‐Based Catalysts

Advanced Functional Materials, EarlyView.
Machine learning potential (MLP) enables large‐scale molecular dynamics (MD) simulations, uncovering dynamic surface reconstruction of SnO₂ and SnS₂ under CO₂ reduction reaction condition. The negative dipole moments upon *OCHO adsorption are the primary factors driving the leftward shift of the volcano plot.
Yuhang Wang, Zelin Wu, Yingfang Jiang, Di Zhang, Qiang Wang, Congwei Wang, Huihui Li, Xue Jia, Jun Fan, Hao Li   +9 more
wiley   +1 more source

A first-principles study of π-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface

Open Physics, 2009
Morari Cristian, Bogdan Diana, Turcu Ioan   +2 more
doaj   +1 more source

DFT calculations on the electronic structure of CuTe2 and Cu7Te4 [PDF]

, 2003
Samir F. Matar, Richard Weihrich, D. Kurowski, Arno Pfitzner   +3 more
openalex   +1 more source

Accelerated Kinetics of Desolvation and Redox Transformation Enabled by MOF Sieving for High‐Loading Mg‐S Battery

Advanced Functional Materials, EarlyView.
A strategy of sieving catalysis based on the MIL‐101(Cr) with multistage pore structure and Lewis acid sites has been proposed as the catalyst to accelerate the kinetics of desolvation and redox conversion of sulfur species, achieving high performance Mg‐S batteries.
Qinghua Guan, Quan Zhuang, Wenlong Xu, Yongzheng Zhang, Shuang Cheng, Jing Zhang, Meinan Liu, Hongzhen Lin, Jian Wang   +8 more
wiley   +1 more source

Investigation of composition and origin of the intermediate layers at the Ga2O3/AlN and Ga2O3/Al2O3 interfaces [PDF]

BIO Web of Conferences
Schowalter Marco, Raghuvansy S., Karg A., Vogt P., Schlom D., Jena D., Eickhoff M., Rosenauer A.   +7 more
doaj   +1 more source

Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]

Molecules
Akitsu T.
europepmc   +1 more source