Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters
A Fernando, KLDM Weerawardene… - Chemical …, 2015 - ACS Publications
Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
For example, many metal clusters and nanoparticles are used as catalysts for reactions …
C–H bond activation by oxygen-centered radicals over atomic clusters
Saturated hydrocarbons, or alkanes, are major constituents of natural gas and oil. Directly
transforming alkanes into more complex organic compounds is a value-adding process, but …
transforming alkanes into more complex organic compounds is a value-adding process, but …
Thermal hydrogen‐atom transfer from methane: the role of radicals and spin states in oxo‐cluster chemistry
N Dietl, M Schlangen, H Schwarz - … Chemie International Edition, 2012 - Wiley Online Library
Abstract Hydrogen‐atom transfer (HAT), as one of the fundamental reactions in chemistry, is
investigated with state‐of‐the‐art gas‐phase experiments in conjunction with computational …
investigated with state‐of‐the‐art gas‐phase experiments in conjunction with computational …
Electronic effects on room-temperature, gas-phase C–H Bond activations by cluster oxides and metal carbides: The methane challenge
This Perspective discusses a story of one molecule (methane), a few metal-oxide cationic
clusters (MOCCs), dopants, metal-carbide cations, oriented-electric fields (OEFs), and a …
clusters (MOCCs), dopants, metal-carbide cations, oriented-electric fields (OEFs), and a …
How and why do cluster size, charge state, and ligands affect the course of metal‐mediated gas‐phase activation of methane?
H Schwarz - Israel Journal of Chemistry, 2014 - Wiley Online Library
Recent progress in the gas‐phase activation of methane is discussed. We demonstrate that
cluster size, charge state, and ligands crucially affect both the reactivity and selectivity of …
cluster size, charge state, and ligands crucially affect both the reactivity and selectivity of …
Doping effects in cluster‐mediated bond activation
H Schwarz - Angewandte Chemie International Edition, 2015 - Wiley Online Library
Gas‐phase investigations of judiciously doped oxide clusters permit to address fundamental
challenges related to, for example, the low‐temperature oxidation of CO or the selective …
challenges related to, for example, the low‐temperature oxidation of CO or the selective …
Thermal Reactions of (V2O5)nO– (n = 1–3) Cluster Anions with Ethylene and Propylene: Oxygen Atom Transfer Versus Molecular Association
Z Yuan, ZY Li, ZX Zhou, QY Liu… - The Journal of Physical …, 2014 - ACS Publications
Vanadium oxide cluster ions are prepared by laser ablation and the (V2O5) n O–(n= 1–3)
clusters (V2O6–, V4O11–, and V6O16–) are selected by a quadrupole mass filter and …
clusters (V2O6–, V4O11–, and V6O16–) are selected by a quadrupole mass filter and …
Characterization and reactivity of oxygen-centred radicals over transition metal oxide clusters
YX Zhao, XN Wu, JB Ma, SG He… - Physical Chemistry …, 2011 - pubs.rsc.org
We introduce chemical structures and reactivity of oxygen-centred radicals (O−˙) over
transition metal oxide (TMO) clusters based on mass spectrometric and density functional …
transition metal oxide (TMO) clusters based on mass spectrometric and density functional …
Thermal hydrogen-atom transfer from methane: A mechanistic exercise
H Schwarz - Chemical Physics Letters, 2015 - Elsevier
Hydrogen-atom transfer (HAT) constitutes a key process in a broad range of chemical
transformations as it covers heterogeneous, homogeneous, and enzymatic reactions. While …
transformations as it covers heterogeneous, homogeneous, and enzymatic reactions. While …
Unexpected mechanistic variants in the thermal gas-phase activation of methane
In this review gas-phase studies conducted (mostly) at the Berlin laboratory of the authors
are presented. The focus will be on describing mechanistic variants we (and others) came …
are presented. The focus will be on describing mechanistic variants we (and others) came …