Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Ignacio Agustín Aucar"'
Publikováno v:
Physical Review A, 106(6):062802. AMER PHYSICAL SOC
In natural processes involving weak interactions, a violation of spatial parity conservation should appear. Although the parity-violation effects are expected to be observable in molecular systems, their tiny magnitude has prevented their detection t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45753d80f0543dd3eb25b21728693142
https://doi.org/10.1103/PhysRevA.106.062802
https://doi.org/10.1103/PhysRevA.106.062802
Publikováno v:
The Journal of Chemical Physics. 158:094306
The nuclear-spin-dependent parity-violation contributions to the nuclear magnetic resonance shielding and nuclear spin-rotation tensors ( σPV and MPV, respectively) are known to be formally related to one another in the non-relativistic regime. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4dcdaa3bcf6141ec6f69a21e5ee4c139
https://doi.org/10.1063/5.0141176
https://doi.org/10.1063/5.0141176
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics, 155(13):134307. AMER INST PHYSICS
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics, 155(13):134307. AMER INST PHYSICS
We present a four-component relativistic approach to describe the effects of the nuclear spin-dependent parity-violating (PV) weak nuclear forces on nuclear spin-rotation (NSR) tensors. The formalism is derived within the four-component polarization
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b55e21f055f396b9925339c7402c7c37
https://pubmed.ncbi.nlm.nih.gov/34624973
https://pubmed.ncbi.nlm.nih.gov/34624973
Autor:
Joost N. P. van Stralen, Jon K. Laerdahl, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aagaard Jensen, André Severo Pereira Gomes, Bruno Senjean, Ephraim Eliav, Marta L. Vidal, Stefan Knecht, Małgorzata Olejniczak, Erik D. Hedegård, Kenneth G. Dyall, Malaya K. Nayak, Radovan Bast, Miroslav Iliaš, Roberto Di Remigio, A. Sunaga, Ignacio Agustín Aucar, Elke Faßhauer, Benjamin Helmich-Paris, Trond Saue, Avijit Shee, Timo Fleig, Lucas Visscher, Markus Pernpointner, Christoph R. Jacob, Loïc Halbert
Publikováno v:
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of chemical physics, vol. 152, no. 20, 204104, pp. 1-17 . https://doi.org/10.1063/5.0004844
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
The Journal of chemical physics, 152(20):204104, 1-17. American Institute of Physics Publising LLC
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
The Journal of Chemical Physics
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
The Journal of chemical physics, 152(20):204104, 1-17. American Institute of Physics Publising LLC
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
The Journal of Chemical Physics
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a9019b4f3e44502cb9511fa2c38d0cf
https://orca.cardiff.ac.uk/id/eprint/141360/1/DIRAC_Code.pdf
https://orca.cardiff.ac.uk/id/eprint/141360/1/DIRAC_Code.pdf
Publikováno v:
International Journal of Quantum Chemistry. 118:e25487
Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very goo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a33ec4a66493dbd7682ce25d27ca5c5
https://doi.org/10.1002/qua.25487
https://doi.org/10.1002/qua.25487
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considerin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c7b8891af0405dece616112828117b4a
https://doi.org/10.1063/1.4721627
https://doi.org/10.1063/1.4721627