Multiscale Models in Heterogeneous Catalysis: Incorporating Dynamics into Reaction Kinetics
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Modern operando spectroscopy and microscopy, and kinetic investigations have provided qualitative ev...
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作 者：
Toyin Omojola
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Decoding Complexity in Structure-Sensitive Reactions
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Structure-sensitive reactions involving the Mars and van Krevelen mechanism over metal and metal oxi...
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作 者：
Toyin Omojola
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Understanding Catalytic Activity Trends of\\nElectrochemical Ammonia Oxidation Reaction using \\nDensity Functional Theory Calculations and \\nMicrokinetic Modeling
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Electrochemical ammonia oxidation reaction (AOR) is promising as an alternative anodic reaction to o...
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Ho Yeon Jang;Seoin B...
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Photochemical \\u03b1-Aminonitrile Synthesis using Zn Phthalocyanines as Near Infrared Photocatalysts
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While photochemical transformations with sunlight almost exclusively utilize the UV-Vis part of the ...
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Till Opatz;Caroline ...
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A One-Pot Biocatalytic and Organocatalytic Cascade Delivers High Titers of 2-Ethyl-2-Hexenal from n-Butanol
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Biocatalysis provides facile access to selective chemical transformations and helps satisfy sustaina...
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Dylan Wythe Domaille...
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First Principles Analysis of Ethylene Oligomerization on Single-site Ga3+ Catalysts Supported on Amorphous Silica
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Amorphous, single site, silica-supported main group metal catalysts have recently been found to prom...
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作 者：
Yinan Xu;Nicole LiBr...
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Workflow for Biocatalytic Reaction Performance Prediction and Analysis
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The development of predictive tools to assess enzyme mutant performance and physical organic approac...
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Matthew Sigman;Hanna...
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Leveraging the interplay between homogeneous and heterogeneous catalytic mechanisms: copper-iron nanoparticles working under chemically relevant tumor conditions
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The present work sheds light on a generally overlooked issue in the emerging field of bio-orthogonal...
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作 者：
Jose L Hueso;Javier ...
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Bayesian active learning of interatomic force field for molecular dynamics simulation of Pt/Ag(111)
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Force field is a central requirement in molecular dynamics (MD) simulation for accurate description ...
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作 者：
Lei Yan;Kai Xu;Bingr...
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Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: the Case of Formate Dehydrogenase
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The Mo/W containing metalloenzyme formate dehydrogenase (FDH) is an efficient and selective natural ...
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作 者：
Heather Kulik;Azadeh...
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