Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
Software update: the ORCA program system, version 4.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2018 - Wiley Online Library
This short update provides an overview of the capabilities that have been added to the
ORCA electronic structure package (version 4.0) since publication of the first article in 2012 …
ORCA electronic structure package (version 4.0) since publication of the first article in 2012 …
[HTML][HTML] The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker… - The Journal of chemical …, 2020 - pubs.aip.org
In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …
described. We start with a short historical perspective of how the project began and go on to …
C–H activation
Transition metal-catalysed C–H activation has emerged as an increasingly powerful platform
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
for molecular syntheses, enabling applications to natural product syntheses, late-stage …
Single-phase local-high-concentration solid polymer electrolytes for lithium-metal batteries
Solid polymers are promising electrolytes for Li-metal batteries, but they have limitations:
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
they cannot simultaneously achieve high ionic conductivity, good mechanical strength and …
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor
Nitrogenase is a complex enzyme that catalyzes the reduction of dinitrogen to ammonia.
Despite insight from structural and biochemical studies, its structure and mechanism await …
Despite insight from structural and biochemical studies, its structure and mechanism await …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Electronic structure of the oxygen-evolving complex in photosystem II prior to OO bond formation
The photosynthetic protein complex photosystem II oxidizes water to molecular oxygen at an
embedded tetramanganese-calcium cluster. Resolving the geometric and electronic …
embedded tetramanganese-calcium cluster. Resolving the geometric and electronic …
Thermal degradation of formamidinium based lead halide perovskites into sym-triazine and hydrogen cyanide observed by coupled thermogravimetry-mass …
The thermal stability and decomposition products of formamidinium, a widely used organic
cation in perovskite solar cell formulation, were investigated. The thermal degradation …
cation in perovskite solar cell formulation, were investigated. The thermal degradation …
A conserved second sphere residue tunes copper site reactivity in lytic polysaccharide monooxygenases
Lytic polysaccharide monooxygenases (LPMOs) are powerful monocopper enzymes that
can activate strong C–H bonds through a mechanism that remains largely unknown. Herein …
can activate strong C–H bonds through a mechanism that remains largely unknown. Herein …