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Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration

artículo científico publicado en 2021

Dynamical Observation and Detailed Description of Catalysts under Strong Metal-Support Interaction

artículo científico publicado en 2016

Efficient Transition State Optimization of Periodic Structures through Automated Relaxed Potential Energy Surface Scans

artículo científico publicado en 2018

Frequency-comb spectroscopy on pure quantum states of a single molecular ion

artículo científico publicado en 2020

How Accurately Do Approximate Density Functionals Predict Trends in Acidic Zeolite Catalysis?

artículo científico publicado en 2020

Identification of the Reaction Sequence of the MTO Initiation Mechanism Using Ab Initio-Based Kinetics

scientific article published on 28 March 2019

One-Pot Cooperation of Single-Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization-Hydrosilylation Process

artículo científico publicado en 2020

POCN Ni(ii) pincer complexes: synthesis, characterization and evaluation of catalytic hydrosilylation and hydroboration activities

scientific article published on 14 January 2019

Preparation and coherent manipulation of pure quantum states of a single molecular ion.

artículo científico publicado en 2017

Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts

scientific article published on 06 March 2020

Size-controlled nanocrystals reveal spatial dependence and severity of nanoparticle coalescence and Ostwald ripening in sintering phenomena

artículo científico publicado en 2020

Supported Catalyst Deactivation by Decomposition into Single Atoms Is Suppressed by Increasing Metal Loading

artículo científico publicado en 2019

The transformation of cuboctahedral to icosahedral nanoparticles: atomic structure and dynamics

artículo científico publicado en 2020

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