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 …
Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
[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 …
Role of Coordination Number and Geometry in Controlling the Magnetic Anisotropy in FeII, CoII, and NiII Single‐Ion Magnets
Since the last decade, the focus in the area of single‐molecule magnets (SMMs) has been
shifting constructively towards the development of single‐ion magnets (SIMs) based on …
shifting constructively towards the development of single‐ion magnets (SIMs) based on …
Large easy-axis magnetic anisotropy in a series of trigonal prismatic mononuclear cobalt (II) complexes with zero-field hidden single-molecule magnet behaviour: the …
A Landart-Gereka, MM Quesada-Moreno… - Inorganic Chemistry …, 2022 - pubs.rsc.org
The complexes [Co (L)] X· S (X= CoCl42−, S= CH3CN (1); X= ZnCl42−, S= CH3OH (2)),[Co
(L)] X2· S (X= ClO4−, S= 2CH3OH (3) and X= BF4−(4)) and [Co (L)(NCS) 2](5), where L= the …
(L)] X2· S (X= ClO4−, S= 2CH3OH (3) and X= BF4−(4)) and [Co (L)(NCS) 2](5), where L= the …
Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers
This Perspective revisits Charles Coulson's famous statement from 1959 “give us insight not
numbers” in which he pointed out that accurate computations and chemical understanding …
numbers” in which he pointed out that accurate computations and chemical understanding …
Air-stable four-coordinate cobalt (II) single-ion magnets: experimental and ab initio ligand field analyses of correlations between dihedral angles and magnetic …
SK Gupta, SV Rao, S Demeshko, S Dechert, E Bill… - Chemical …, 2023 - pubs.rsc.org
For single-ion magnets (SIMs), understanding the effects of the local coordination
environment and ligand field on magnetic anisotropy is key to controlling their magnetic …
environment and ligand field on magnetic anisotropy is key to controlling their magnetic …
Spin–phonon couplings in transition metal complexes with slow magnetic relaxation
Spin–phonon coupling plays an important role in single-molecule magnets and molecular
qubits. However, there have been few detailed studies of its nature. Here, we show for the …
qubits. However, there have been few detailed studies of its nature. Here, we show for the …
The evolution of paramagnetic NMR as a tool in structural biology
Paramagnetic NMR data contain extremely accurate long-range information on
metalloprotein structures and, when used in the frame of integrative structural biology …
metalloprotein structures and, when used in the frame of integrative structural biology …
Field-induced slow magnetic relaxation behaviours in binuclear cobalt (ii) metallocycles and exchange-coupled clusters
Precise control of the structures and magnetic properties of a molecular material constitutes
an important challenge to realize tailor-made magnetic function. Herein, we report that the …
an important challenge to realize tailor-made magnetic function. Herein, we report that the …