Adam Arvidsson

2023

Discovery of Oxygen Carriers by Mining a First-Principle Database

2021

Reaction mechanism for methane-to-methanol in CU-SSZ-13: First-principles study of the Z<inf>2</inf>[Cu<inf>2</inf>O] and Z<inf>2</inf>[Cu<inf>2</inf>oh] motifs

Influence of Acidity on the Methanol-to-DME Reaction in Zeotypes: A First Principles-Based Microkinetic Study

2020

Desorption products during linear heating of copper zeolites with pre-adsorbed methanol

2019

Partial methane oxidation: insights from first principles and micro-kinetics calculations

2019

First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo<inf>6</inf>S<inf>8</inf> clusters: Activity/selectivity of different promoters

Insight of the methanol-to-DME reaction from descriptor-based microkinetic modelling

Descriptor-based microkinetic modelling for methanol-to-DME in zeotypes

2017

Methanol Desorption From Cu-ZSM-5 Studied by In Situ Infrared Spectroscopy and First-Principles Calculations

2017

Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu-O-Cu]2+ motif relevant for Ni, Co, Fe, Ag, and Au?

Modelling partial oxidation of methane over ZSM-5 and Mo6S8 catalysts

Dream Reaction Come True? Direct Conversion of Methane to Methanol over Cu-zeolites

2017

Partial methane oxidation from electronic structure calculations

CH4 and H2S reforming to CH3SH and H-2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic study

Direct Conversion of Methane to Methanol over ZSM-5 from First-principles

Partial oxidation of methane to methanol over ZSM-5 from first-principles