Publications related to A multi-modal transformer for predicting global minimum adsorption energy

Related publications (11)

Extending Capabilities of Attention-based Models

Deep learning has brought incredible progress in areas where traditional algorithms struggle. It can be because they need rules that are sometimes hard to conceptualize, it can also be that the number and manner of combining these rules are too complex to ...

EPFL2024

Electronic Decoupling and Hole-Doping of Graphene Nanoribbons on Metal Substrates by Chloride Intercalation

Samuel Thomas Stolz, Kristjan Eimre

Atomically precise graphene nanoribbons (GNRs) have a wide range of electronic properties that depend sensitively on their chemical structure. Several types of GNRs have been synthesized on metal surfaces through selective surface-catalyzed reactions. The ...

AMER CHEMICAL SOC2024

Genetic Algorithms for the Discovery of Homogeneous Catalysts

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Simone Gallarati, Puck Elisabeth van Gerwen, Alexandre Alain Schöpfer

In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to o ...

2023

Colloidal-ALD Grown Hybrid Shells Nucleate via a Ligand–Precursor Complex

David Lyndon Emsley, Raffaella Buonsanti, Anna Loiudice, Kevin Rossi, Michael Allan Hope, Snaedis Björgvinsdóttir, Amrit Venkatesh, Ona Segura Lecina

Colloidal atomic layer deposition (c-ALD) enables the growth of hybrid organic/inorganic oxide shells with tunable thickness at the nanometer scale around ligand-functionalized inorganic nanoparticles (NPs). This recently developed method has demonstrated ...

2022

Copper Nanocrystal Morphology Determines the Viability of Molecular Surface Functionalization in Tuning Electrocatalytic Behavior in CO2 Reduction

Raffaella Buonsanti, James Richard Pankhurst, Valery Okatenko, Pranit Srinivas Iyengar

Molecular surface functionalization of metallic catalysts is emerging as an ever-developing approach to tuning their catalytic performance. Here, we report the synthesis of hybrid catalysts comprising copper nanocrystals (CuNCs) and an imidazolium ligand f ...

2021

Arene-ruthenium(II) complexes with pyrazole-based ligands bearing a pyridine moiety: Synthesis, structure, DFT calculations, and cytotoxicity

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Two pyrazole-based ligands bearing a pyridine moiety, 3-methyl-1-(pyridin-2-yl)-5-pyrazolone (HLpy), and 3methyl-1-(pyridin-2-yl)-4-trifluoroacetyl-5-pyrazolone (HQpy,CF3), were prepared and fully characterized in the solid-state and the tautomerism of bot ...

ELSEVIER SCIENCE SA2021

High-performance NiOOH/FeOOH electrode for OER catalysis

Alfredo Pasquarello, Patrick Gono

The outstanding performance of NiOOH/FeOOH-based oxygen evolution reaction (OER) catalysts is rationalized in terms of a bifunctional mechanism involving two distinct active sites. In this mechanism, the OOHads reaction intermediate, which unfavorably affe ...

2021

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT

Michael Graetzel, Matthew Thomas Mayer

Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a ...

NATURE PUBLISHING GROUP2020

State-to-state methane-surface scattering as a probe of catalytic activity

Rainer Beck, Maarten Eduard van Reijzen, Jörn Werdecker, Bo-Jung Chen

Quantum state-resolved scattering experiments for methane molecules colliding with a catalytically active nickel surface are compared to scattering from a nickel surface passivated by a single layer of graphene. The vibrational state distribution of the sc ...

2020

Insight into the electronic structure of semiconducting epsilon-GaSe and epsilon-InSe

Helmuth Berger, Marco Grioni, Alberto Crepaldi

Metal monochalcogenides (MX) have recently been rediscovered as two-dimensional materials with electronic properties highly dependent on the number of layers. Although some intriguing properties appear in the few-layer regime, the carrier mobility of MX co ...

AMER PHYSICAL SOC2020

N2O Decomposition over Fe-ZSM-5: A Systematic Study in the Generation of Active Sites

Lioubov Kiwi, Bryan Bromley

We have carried out a systematic investigation of the critical activation parameters (i.e., final temperature (673-1273 K), atmosphere (He vs. O-2/He), and final isothermal hold (1 min-15 h) on the generation of "alpha-sites", responsible for the direct N2 ...

2020