Quantum algorithms for quantum chemistry and quantum materials science
As we begin to reach the limits of classical computing, quantum computing has emerged as
a technology that has captured the imagination of the scientific world. While for many years …
a technology that has captured the imagination of the scientific world. While for many years …
Quantum chemical studies of mechanisms for metalloenzymes
Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …
mechanisms of redox-active metalloenzymes. The methods available to treat transition …
Influence of iron do** on tetravalent nickel content in catalytic oxygen evolving films
Iron do** of nickel oxide films results in enhanced activity for promoting the oxygen
evolution reaction (OER). Whereas this enhanced activity has been ascribed to a unique …
evolution reaction (OER). Whereas this enhanced activity has been ascribed to a unique …
In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction
The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H2
fuel for sustainable energy production. Currently, the best non-noble metal OER …
fuel for sustainable energy production. Currently, the best non-noble metal OER …
Wireless solar water splitting using silicon-based semiconductors and earth-abundant catalysts
SY Reece, JA Hamel, K Sung, TD Jarvi, AJ Esswein… - science, 2011 - science.org
We describe the development of solar water-splitting cells comprising earth-abundant
elements that operate in near-neutral pH conditions, both with and without connecting wires …
elements that operate in near-neutral pH conditions, both with and without connecting wires …
Hot carrier–assisted intrinsic photoresponse in graphene
We report on the intrinsic optoelectronic response of high-quality dual-gated monolayer and
bilayer graphene pn junction devices. Local laser excitation (of wavelength 850 …
bilayer graphene pn junction devices. Local laser excitation (of wavelength 850 …
The mechanism of water oxidation: from electrolysis via homogeneous to biological catalysis
Striving for new solar fuels, the water oxidation reaction currently is considered to be a
bottleneck, hampering progress in the development of applicable technologies for the …
bottleneck, hampering progress in the development of applicable technologies for the …
Quantum mechanical studies of large metal, metal oxide, and metal chalcogenide nanoparticles and clusters
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 …
Proton-coupled electron transfer
An initial review (PCET1) on proton-coupled electron transfer (PCET) by Huynh and Meyer
appeared in Chemical Reviews in 2007.(1) This is a follow-up on the original. It was …
appeared in Chemical Reviews in 2007.(1) This is a follow-up on the original. It was …
Proton-coupled electron transfer
MHV Huynh, TJ Meyer - Chemical Reviews, 2007 - ACS Publications
At the core of many important energy conversion processes in chemistry and biology are
oxidation-reduction reactions in which both electrons and protons are transferred. An …
oxidation-reduction reactions in which both electrons and protons are transferred. An …