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Articles by Andreas Kohn
Separability of the Coupled-Cluster Excited State Equations: The Case of Excitonic Couplings Click to copy article link Article link copied!
Special Issue Published as part of The Journal of Physical Chemistry A special issue “John F. Stanton Memorial Issue”. 1. Introduction Click to copy section linkSection link copied! Coupled-cluster (CC) theory (1−3) provides a versatile framework for accurate computations of molecular electronic wave functions. One particular property of CC theory is the correct separability of the total energy, which ensures a consistent accuracy irrespective of the size of the system.
Electronic structure of mononuclear and radical-bridged dinuclear cobalt(II) single-molecule magnets - Nature Communications
Abstract Metal-organic compounds that feature magnetic bistability have been proposed as bits for magnetic storage, but progress has been slow. Four-coordinate cobalt(II) complexes feature high inversion barriers of the magnetic moment, but they lack magnetic bistability. Developing radical-bridged polynuclear systems is a promising strategy to encounter this; however detailed investigations of such species are scarce.
Simplified Multireference Coupled‐Cluster Methods: Hybrid Approaches With Averaged Coupled Pair Theories
1 Introduction Coupled-cluster theory [1, 2] is by now established as a standard method in quantum chemistry that provides robust and accurate predictions whenever a single determinant is a good expansion point [3]. However, there are many instances where more than one determinant is required as a reasonable zeroth order description of the system, such as bi- or polyradicals or transition metal compounds with partially filled d shells.
chARpack: The Chemistry Augmented Reality Package
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Inf. Model. 2024, XXXX, XXX Terms & Conditions Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses).
Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2
RETURN TO ARTICLES ASAPPREVQuantum Electronic S...Quantum Electronic StructureNEXT Patrik Zielinski Institute for Theoretical Chemistry, University of Stuttgart, Paffenwaldring 55, Stuttgart D-70569, Germany , Joshua A. Black Institute for Theoretical Chemistry, University of Stuttgart, Paffenwaldring 55, Stuttgart D-70569, Germany , and * Cite this: J. Chem. Theory Comput. 2023, XXXX, XXX .
Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators
No Access J. Chem. Phys. 157, 124110 (2022); https://doi.org/10.1063/5.0104815 Unitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we investigate some aspects of an ansatz, using generalized two-body excitation operators, which have been considered in some recent studies on quantum algorithms for quantum chemistry.
The quasi‐binary acetonitriletriide Sr3[C2N]2
Communication Rainer Niewa Corresponding Author E-mail address: rainer.niewa@iac.uni-stuttgart.de Universität Stuttgart, Dept. of Chemistry, Pfaffenwaldring 55, 70569 Stuttgart, GERMANY Search for more papers by this author PDF PDF Share Abstract The first quasi‐binary acetonitriletriide Sr3[C2N]2 has been synthesised and characterised.
How are connected cars moving out of the lab and onto the highway?
Today it might seem that “self-driving” cars are just around the corner, with companies such as Google, Uber and Apple investing billions in developing cars that can safely drive passengers without human intervention.
The rise of the connected car
Everyone thinks autonomous, self-driving cars are the next big opportunity in the automobile industry -- but it is the connected car that will drive the next major transformation in car owners’ driving experience. Previously, low-bandwidth cellular network connectivity and immature, cobbled-together proprietary technologies prevented automobile manufacturers from fully realizing the potential of the connected car.
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