A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction

Autor: Krishnendu Kundu, Jessica R. K. White, Samuel A. Moehring, Jason M. Yu, Joseph W. Ziller, Filipp Furche, William J. Evans, Stephen Hill

Publikováno v: Nature Chemistry. 14:392-397

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b05200c2877eceba3bece2b9d9129254
https://doi.org/10.1038/s41557-022-00894-4

Motif based high-throughput structure prediction of superconducting monolayer titanium boride

Autor: Ji-Hai Liao, Jason M. Yu, Xiao-Bao Yang, Yinchang Zhao, Yu-Jun Zhao

Publikováno v: Physical Chemistry Chemical Physics. 22:16236-16243

Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently constructed through

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a7b8c0939923c4e2c642a4c65db37865
https://doi.org/10.1039/d0cp01540g

Quasi-Relativistic Calculation of EPR g-Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance

Autor: Jason M. Yu, Yannick J. Franzke

We present an exact two-component (X2C) ansatz for the EPR g-tensor using gauge-including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In contrast to previous X2C and "fully" relativistic ansätze for the g-tensor, this im

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e672e6de6c09f22bf44d7a8b39a44098
https://doi.org/10.26434/chemrxiv-2021-32gxb

A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction

Autor: Krishnendu, Kundu, Jessica R K, White, Samuel A, Moehring, Jason M, Yu, Joseph W, Ziller, Filipp, Furche, William J, Evans, Stephen, Hill

Publikováno v: Nature chemistry. 14(4)

Spins in molecules are particularly attractive targets for next-generation quantum technologies, enabling chemically programmable qubits and potential for scale-up via self-assembly. Here we report the observation of one of the largest hyperfine inte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::646cd1c7a11c37e7d37d3947496b26a8
https://pubmed.ncbi.nlm.nih.gov/35288686

TURBOMOLE:Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Autor: Alireza Marefat Khah, Florian Weigend, Michael Diedenhofen, Filipp Furche, Yannick J. Franzke, Sonia Coriani, Christoph van Wüllen, Michael E. Harding, David P. Tew, Saswata Roy, Matthias Rückert, Dmitrij Rappoport, Sree Ganesh Balasubramani, Uwe Huniar, Christof Hättig, Enrico Tapavicza, Marek Sierka, Benjamin Helmich-Paris, Fabian Mack, Martin Kaupp, Shane M. Parker, Kevin Reiter, Marius S. Frank, Jason M. Yu, Arnim Hellweg, Christof Holzer, Thomas Müller, Artur Wodyński, Vamsee K. Voora, Sarah Karbalaei Khani, Brian Nguyen, Gunnar Schmitz, Robin Grotjahn, Eva Perlt, Guo P. Chen

Publikováno v: Balasubramani, S G, Chen, G P, Coriani, S, Diedenhofen, M, Frank, M S, Franzke, Y J, Furche, F, Grotjahn, R, Harding, M E, Hättig, C, Hellweg, A, Helmich-Paris, B, Holzer, C, Huniar, U, Kaupp, M, Marefat Khah, A, Karbalaei Khani, S, Müller, T, Mack, F, Nguyen, B D, Parker, S M, Perlt, E, Rappoport, D, Reiter, K, Roy, S, Rückert, M, Schmitz, G, Sierka, M, Tapavicza, E, Tew, D P, van Wüllen, C, Voora, V K, Weigend, F, Wodyński, A & Yu, J M 2020, ' TURBOMOLE : Modular program suite for ab initio quantum-chemical and condensed-matter simulations ', The Journal of Chemical Physics, vol. 152, no. 18, 184107 . https://doi.org/10.1063/5.0004635
The journal of chemical physics 152(18), 184107-(2020). doi:10.1063/5.0004635
The journal of chemical physics, 152 (18), Article: 184107
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 18

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE softwa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea868e9c9a0cab9289b80e575b423570
https://orbit.dtu.dk/en/publications/5fac7945-6a48-480a-add3-872174730c26