Theoretical study on ThF+, a prospective system in search of time-reversal violation

Autor: Malika Denis, Morten S Nørby, Hans Jørgen Aa Jensen, André Severo Pereira Gomes, Malaya K Nayak, Stefan Knecht, Timo Fleig

Publikováno v: New Journal of Physics, Vol 17, Iss 4, p 043005 (2015)

The low-lying electronic states of ThF ^+ , a possible candidate in the search for $\mathcal{P}$ - and $\mathcal{T}$ -violation, have been studied using high-level correlated relativistic ab initio multi-reference coupled-cluster and configuration in

Externí odkaz: https://doaj.org/article/762a82695f794876a27b7aca07224bbb

An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models

Autor: Michał Hapka, Katarzyna Pernal, Hans Jørgen Aa. Jensen

Publikováno v: Hapka, M, Pernal, K & Jensen, H J A 2022, ' An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models ', The Journal of Chemical Physics, vol. 156, no. 17, 174102 . https://doi.org/10.1063/5.0082155

We present an implementation of time-dependent linear-response equations for strongly orthogonal geminal wave function models: the time-dependent generalized valence bond (TD-GVB) perfect-pairing theory and the antisymmetrized product of strongly ort

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::874295e0b90ebf7ba7aa83252f2d7534
https://portal.findresearcher.sdu.dk/da/publications/372613f7-29d7-4ddd-9537-db85705b1e51

Remarkable reversal of

Autor: Anders B A, Andersen, Ari, Pyykkönen, Hans Jørgen Aa, Jensen, Vickie, McKee, Juha, Vaara, Ulla Gro, Nielsen

Publikováno v: Physical chemistry chemical physics : PCCP. 22(15)

13C solid-state MAS NMR spectra of a series of paramagnetic metal acetylacetonate complexes; [VO(acac)2] (d1, S = ½), [V(acac)3] (d2, S = 1), [Ni(acac)2(H2O)2] (d8, S = 1), and [Cu(acac)2] (d9, S = ½), were assigned using modern NMR shielding calcu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::01f74fba43019525bac9cd89b746acfb
https://pubmed.ncbi.nlm.nih.gov/32239061

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Autor: Zilvinas Rinkevicius, Erik Rosendahl Kjellgren, Nanna Holmgaard List, Erik D. Hedegård, Magnus Ringholm, Simen Reine, Stephan P. A. Sauer, Hans Jørgen Aa. Jensen, Janusz Cukras, Sonia Coriani, Kenneth Ruud, Kurt V. Mikkelsen, Olav Vahtras, Bruno Nunes Cabral Tenorio, Xin Li, Karen Oda Hjorth Minde Dundas, Thomas Bondo Pedersen, Peter Reinholdt, Patrick Norman, Radovan Bast, Trygve Helgaker, Jógvan Magnus Haugaard Olsen, Rasmus Faber, Jacob Kongsted, Roberto Di Remigio

Publikováno v: Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Hjorth Dundas, K O, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Cabral Tenorio, B N, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project : A Python platform for molecular-and electronic-structure simulations of complex systems ', The Journal of Chemical Physics, vol. 152, no. 21, 214115 . https://doi.org/10.1063/1.5144298
The Journal of Chemical Physics
Olsen, J M H, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, K O H, Li, X, Cukras, J, Ringholm, M, Hedegård, E D, Di Remigio, R, List, N H, Faber, R, Tenorio, B N C, Bast, R, Pedersen, T B, Rinkevicius, Z, Sauer, S P A, Mikkelsen, K V, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, H J A & Norman, P 2020, ' Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems ', Journal of Chemical Physics, vol. 152, 214115 . https://doi.org/10.1063/1.5144298

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3aae7ff72814579b7985e8d30fdd2a2f
http://hdl.handle.net/10852/78360

Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory

Autor: Hans Jørgen Aa. Jensen, Erik D. Hedegård, Mickaël Hubert

Publikováno v: Hubert, M, Jensen, H J A & Hedegård, E D 2016, ' Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory ', The Journal of Physical Chemistry Part A, vol. 120, no. 1, pp. 36-43 . https://doi.org/10.1021/acs.jpca.5b09662

We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dyna

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58456b18ca6072da13ce1f95809d54da
https://doi.org/10.1021/acs.jpca.5b09662