Results 201 to 210 of about 53,119 (305)

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Highly Stereoselective Addition of β-Borylenamides to Aldehydes Enabled by Late‑Stage Ligand Modification. [PDF]

Angew Chem Int Ed Engl
Fang X, Xi Y, Zhou H, Zhang X, Wang M, Zhao Y, Shi Z.   +6 more
europepmc   +1 more source

Efficient and Stable MA‐Free Sn─Pb Perovskite Solar Cells With Exceptional VOC by Bioavailable Phytophenol Sinapic Acid

Advanced Science, EarlyView.
Sinapic acid, a bio‐derived phytophenol, serves as a multifunctional additive for methylammonium (MA)‐free Sn─Pb perovskites, coordinating with Sn2+/Pb2+ to regulate crystallization and mitigate defects. Its electron‐rich groups suppress Sn oxidation and passivate deep traps, improving band alignment and reducing VOC losses. Resulting devices achieve a
Seojun Lee, Padmini Pandey, Dong Gyu Lee, Tae‐Gyeong Lee, Saemon Yoon, Insub Noh, Sang Wook Park, Jun Ryu, SungWon Cho, Dong‐Gun Lee, Hyung Do Kim, Tae Kyung Lee, Dong‐Won Kang   +12 more
wiley   +1 more source

Rhodium-Catalyzed Desymmetric Addition of Boronic Acids to Malononitriles. [PDF]

J Am Chem Soc
Zhang M, Zhang Q, Cao J, Wang JJ, Wang J, Huang Z.   +5 more
europepmc   +1 more source

Study on the Reaction Mechanism of RuOx and Its Enhanced Hydrogen Evolution Reaction Activity

Advanced Science, EarlyView.
In situ Raman spectroscopy and DFT calculations reveal that, prior to the onset of HER, the surface of RuOx undergoes reversible reduction and structural reconstruction. The resulting Ru(II)O/Ru(IV)O2 configuration is identified as the true catalytically active species.
Liquan Zhang, Haobo Dong, Jianrui Feng, Longxiang Liu, Fei Guo, Liqun Kang, Guoliang Chai, Mohamed A. Ghanem, Xinde Chen, Ivan P. Parkin   +9 more
wiley   +1 more source

Electronic Activation versus Steric Protection of a Rh(I) Pincer Complex inside a Supramolecular Metallobox. [PDF]

Inorg Chem
Martínez-Vivas S, Ibáñez S, Peris E.
europepmc   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Solvent-controlled Rh-catalysed hydrodehalogenation and construction of phenanthridinone skeleton from a common precursor in one-step sequence and the antitumor activity of its derivatives. [PDF]

J Enzyme Inhib Med Chem
Hu DX, Qin C, Gao X, Tang L, Zheng Y, Yin R.   +5 more
europepmc   +1 more source

ZrO2 Aerogel‐Supported Pd Nanoparticles for Photothermal CO2 Reduction

Advanced Science, EarlyView.
Nanoparticle‐based aerogels are promising catalysts for photothermal reactions due to optical transparency, high surface area, and low thermal conductivity. Here, we present deposition of Pd nanoparticles on ZrO2 aerogel granules by a wet‐impregnation approach.
David Kiwic, Linard Räz, Elena Tervoort, Markus Niederberger   +3 more
wiley   +1 more source

Transformation Temperatures and Mechanical Properties in Bending of a Multizone Rhodium-Coated NiTi Archwire: A Retrieval Analysis Study. [PDF]

J Funct Biomater
Sifakakis I, Banis A, Mylonopoulou IM, Papadaki T, Boukos N, Bourauel C.   +5 more
europepmc   +1 more source