Results 121 to 130 of about 127,504 (265)

Machine Learning Accelerated Computational Design of Bio‐Inspired Catalysts in the Nitrogen Reduction Reaction

Advanced Materials, EarlyView.
We introduce a computational workflow that combines quantum chemical calculations and machine learning techniques to predict the catalytic performance of a wide range of catalysts in the nitrogen reduction reaction (NRR). The analysis of the trained models provides insights into the complex structure–activity relationship in experimental catalytic ...
Leonardo Di Ciano, Zihan You, Haoran Chen, Qifan Zhong, Rong‐Zhen Liao, Shaoqi Zhan   +5 more
wiley   +1 more source

Ultra‐High‐Throughput Discovery of Multifunctional Polyphenolic Coatings on Droplet Microarrays

Advanced Materials, EarlyView.
An ultra‐high‐throughput (UHT) combinatorial strategy enables the miniaturized synthesis and screening of ≈30 000 polyamine‐polyphenolic (PaPp) coatings using droplet microarrays (DMA). This approach reveals hundreds of previously unknown fluorescent, redox‐active, and antibacterial materials, including multifunctional, cell‐compatible surfaces ...
Vania Tanda Widyaya, Joaquín E. Urrutia Gómez, Paul Reuß, Alexander Welle, Rolf A. Gattung, Jana Mayer, Peter Krolla, Markus Reischl, Pascal Friederich, Anna A. Popova, Thomas Schwartz, Pavel A. Levkin   +11 more
wiley   +1 more source

Electronic and Steric Effects of the ProPhos Ligand Family for Nickel-Catalyzed Suzuki-Miyaura Coupling of Heteroaromatics. [PDF]

ACS Catal
Yang J, Zhao H, Schultz JE, Wisniewski SR, Simmons EM, Diao T.   +5 more
europepmc   +1 more source

Specific attributes of the V _L domain influence both the structure and structural variability of CDR-H3 through steric effects

, 2023
Guloglu B, Deane CM.
europepmc   +1 more source

Interplay of Electronic and Steric Effects to Yield Low-Temperature CO Oxidation at Metal Single Sites in Defect-Engineered HKUST-1. [PDF]

Angew Chem Int Ed Engl, 2020
Wang W, Sharapa DI, Chandresh A, Nefedov A, Heißler S, Heinke L, Studt F, Wang Y, Wöll C.   +8 more
europepmc   +1 more source

Step‐Edge Functionalization by N‐Heterocyclic Carbenes Enhances Catalytic Activity in Electrochemical CO2 Reduction

Advanced Materials, EarlyView.
Atomically precise functionalization by N‐heterocyclic carbenes enhances the catalytic efficiency of macroscopically defined step edges toward electrochemical CO2${\rm CO}_2$ reduction. Sub‐molecular imaging reveals conformational differences between specific NHCs, which can be correlated with their catalytic performance. Photoelectron spectroscopy and
Philipp Wiesener, Ankita Das, Elena Kolodzeiski, Duong Tran, Ying Pan, Harald Fuchs, Nieves López‐Salas, Saeed Amirjalayer, Frank Glorius, Harry Mönig   +9 more
wiley   +1 more source

How electronic and steric effects in acceptor alcohols shape S_N1- and S_N2-type glycosylation reactions. [PDF]

Chem Sci
Hoogers D, van de Vrande KNA, van der Meij D, Remmerswaal WA, Tugny C, van der Marel GA, Codée JDC.   +6 more
europepmc   +1 more source

Enhancing Tris(pyrazolyl)borate-Based Models of Cysteine/Cysteamine Dioxygenases through Steric Effects: Increased Reactivities, Full Product Characterization and Hints to Initial Superoxide Formation. [PDF]

Chemistry, 2020
Müller L, Hoof S, Keck M, Herwig C, Limberg C.   +4 more
europepmc   +1 more source

Co1/Ru Single‐Atom Alloy Catalyst for Sustainable Polypropylene Hydrogenolysis to Long‐Chain Liquid Products

Advanced Materials, EarlyView.
A titania‐supported Co1/Ru single‐atom alloy catalyst enables efficient polypropylene hydrogenolysis. Ru─Co─Ru motifs maintain Ru activity while suppressing excessive chain scission to gaseous products. Both virgin and waste plastics achieve high, environmentally and economically optimal C11+ liquid yields, supporting sustainable chemical recycling ...
Yuzhen Ge, Yimeng Jin, Alexandra Krestnikova, Sibei Zou, Antonio J. Martín, Gonzalo Guillén‐Gosálbez, Javier Pérez‐Ramírez   +6 more
wiley   +1 more source

Theoretical Investigation of the Steric Effects on Alkyne Semihydrogenation Catalyzed by Frustrated Lewis Pairs. [PDF]

J Phys Chem C Nanomater Interfaces
Zeiss A, Hartman J, Kelemen S, Ye J.
europepmc   +1 more source