Mwmbl - open-shell

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https://en.wikipedia.org/wiki/Electron_configuration — found via Wikipedia

Electron configuration

8p and 9p shells, and the huge relativistic stabilisation of the 9s shell. In the context of atomic orbitals, an open shell is a valence shell which is

Classic Shell Development has been picked up by volunteers on GitHub under the name Open-Shell. Classic Shell is packaged as a suite of three components, all optional and independent

Spin contamination function is approximated as a Slater determinant of spin-orbitals. For an open-shell system, the mean-field approach of Hartree–Fock theory gives rise to different

Secure Shell The Secure Shell (SSH) Protocol is a cryptographic network protocol for operating network services securely over an unsecured network. Its most notable

Restricted open-shell Hartree–Fock Restricted open-shell Hartree–Fock (ROHF) is a variant of Hartree–Fock method for open shell molecules. It uses doubly occupied molecular orbitals as
https://open-shell.github.io/Open-Shell-Menu/ — found via User

Welcome to Open-Shell | Classic Shell Reborn.

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https://github.com/Open-Shell/Open-Shell-Menu — found via User

GitHub - Open-Shell/Open-Shell-Menu: Classic Shell Reborn.

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Open-Shell · GitHub Saved searches Use saved searches to filter your results more quickly You signed in with another tab or window. Reload to refresh your session.You signed…
http://www.nature.com/articles/s41428-018-0070-6 — found via Mwmbl

Open-shell organic semiconductors: an emerging class of material…

Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a mo…
http://arxiv.org/abs/2406.08721 — found via Mwmbl

[2406.08721] Restricted Open-shell cluster Mean-Field theory for…

Abstract:The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jiménez-Hoyos and Scuseria to redu…

[2303.11422] Hyperfine interactions in open-shell planar $sp^2$-… Abstract:We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying…

[2303.11422v2] Hyperfine interactions in open-shell planar $sp^2… Abstract:We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying…

[2303.11422v1] Hyperfine interactions in open-shell planar $sp^2… Abstract:We investigate hyperfine interaction (HFI) using density-functional theory for several open-shell planar $sp^2$-carbon nanostructures displaying…

[1206.2234] Spin in Density-Functional Theory Title:Spin in Density-Functional Theory Abstract:The accurate description of open-shell molecules, in particular of transition metal complexes and cluste…

[1206.2234v2] Spin in Density-Functional Theory Title:Spin in Density-Functional Theory Abstract:The accurate description of open-shell molecules, in particular of transition metal complexes and cluste…

[1206.2234v1] Spin in Density-Functional Theory Title:Spin in Density-Functional Theory Abstract:The accurate description of open-shell molecules, in particular of transition metal complexes and cluste…
https://pubmed.ncbi.nlm.nih.gov/38153836/ — found via Mwmbl

Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Ham…

Affiliation Abstract Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photochemistry to spin relaxatio…
https://softaro.net/open-shell/ — found via Mwmbl

Open-Shell (Classic Shell) 4.4.191 / 4.4.191 Beta | ダウンロードと使い方…
https://askleo.com/tag/open-shell/ — found via Mwmbl

Open-Shell Archives - Ask Leo!

You can do this! Gain more confidence with your technology by subscribing to my Confident Computing weekly email newsletter. Advice, instruction, tips an…
http://www.pubmed.gov/37907606/ — found via Mwmbl

An open-shell molecule that exhibits conformational dynamics - P…

Orbital-symmetry effects on magnetic exchange in open-shell nano… Open-shell nanographenes appear as promising candidates for future applications in spintronics and quantum technologies. A critical aspect to realize this…

Unravelling the Open-Shell Character of Peripentacene on Au(111)…
http://jdftx.org/OpenShell.html — found via Mwmbl

JDFTx: Open-shell systems

This tutorial covers the basics for spin-polarized and open-shell calculations in JDFTx, using the most basic system of all, a hydrogen atom. Additionall…
http://www.azom.com/news.aspx?newsID=63299 — found via Mwmbl

Designing Stable Open-Shell Polymers for High-Performance Devices

Designing Stable Open-Shell Polymers for High-Performance Devices A recent review from researchers at Peking University, published in the Chinese Journal…
https://chemistry.stackexchange.com/q/76454 — found via Mwmbl

quantum chemistry - Restricted open-shell versus unrestricted me…

Open-Shell systems (radicals and so on) can be modeled by single-determinant quantum chemical methods using unrestricted (u) or restricted open-shell (ro…