Quantum algorithms for quantum chemistry and quantum materials science

B Bauer, S Bravyi, M Motta, GKL Chan - Chemical Reviews, 2020 - ACS Publications
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 …

Quantum chemical studies of mechanisms for metalloenzymes

MRA Blomberg, T Borowski, F Himo, RZ Liao… - Chemical …, 2014 - ACS Publications
Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …

Influence of iron do** on tetravalent nickel content in catalytic oxygen evolving films

N Li, DK Bediako, RG Hadt, D Hayes… - Proceedings of the …, 2017 - National Acad Sciences
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 …

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1–xFexOOH) Catalysts for Oxygen Evolution Reaction

H Shin, H **ao, WA Goddard III - Journal of the American …, 2018 - ACS Publications
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 …

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 …

Hot carrier–assisted intrinsic photoresponse in graphene

NM Gabor, JCW Song, Q Ma, NL Nair, T Taychatanapat… - Science, 2011 - science.org
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 …

The mechanism of water oxidation: from electrolysis via homogeneous to biological catalysis

H Dau, C Limberg, T Reier, M Risch, S Roggan… - …, 2010 - Wiley Online Library
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 …

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 …

Proton-coupled electron transfer

DR Weinberg, CJ Gagliardi, JF Hull, CF Murphy… - Chemical …, 2012 - ACS Publications
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 …

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 …