المؤلفون: Williams‐Young, David B, Petrone, Alessio, Sun, Shichao, Stetina, Torin F, Lestrange, Patrick, Hoyer, Chad E, Nascimento, Daniel R, Koulias, Lauren, Wildman, Andrew, Kasper, Joseph, Goings, Joshua J, Ding, Feizhi, DePrince, A Eugene, Valeev, Edward F, Li, Xiaosong

المصدر: Wiley Interdisciplinary Reviews Computational Molecular Science. 10(2)

مصطلحات موضوعية: Chemical Sciences, Physical Chemistry, Theoretical and Computational Chemistry, density functional theory, electronic structure theory, quantum chemistry software, relativistic electronic structure theory, time dependent electronic structure theory, physics.chem-ph, physics.comp-ph, Information Systems, Physical chemistry, Theoretical and computational chemistry

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/36f1p562
https://escholarship.org/content/qt36f1p562/qt36f1p562.pdf

المؤلفون: Eite Tiesinga, Jacek Kłos, Ming Li, Alexander Petrov, Svetlana Kotochigova

المصدر: New Journal of Physics, Vol 23, Iss 8, p 085007 (2021)

مصطلحات موضوعية: ultracold lanthanide atoms, relativistic electronic structure, spin tensor decomposition, lanthanide molecules, Science, Physics, QC1-999

Relation: https://doi.org/10.1088/1367-2630/ac1a9a; https://doaj.org/toc/1367-2630; https://doaj.org/article/d2b5f702f8da4fa397d50c0184ab7a76

الاتاحة: https://doi.org/10.1088/1367-2630/ac1a9a
https://doaj.org/article/d2b5f702f8da4fa397d50c0184ab7a76

المؤلفون: Timo Fleig, David DeMille

المصدر: New Journal of Physics, Vol 23, Iss 11, p 113039 (2021)

مصطلحات موضوعية: electron electric dipole moment, T symmetry violation, relativistic electronic structure, ultracold molecules, laser-coolable atoms, Science, Physics, QC1-999

Relation: https://doi.org/10.1088/1367-2630/ac3619; https://doaj.org/toc/1367-2630; https://doaj.org/article/bfaabcf5513e4011acbbf925fa87d4b5

الاتاحة: https://doi.org/10.1088/1367-2630/ac3619
https://doaj.org/article/bfaabcf5513e4011acbbf925fa87d4b5

المؤلفون: Wilken Aldair Misael, Andre Severo Pereira Gomes

مصطلحات موضوعية: relativistic electronic structure, density functional theory, coupled cluster theory, frozen density embedding, actinides, uranyl tetrachloride, core ionization, x-ray absorption

Relation: https://zenodo.org/communities/lille; https://doi.org/10.5281/zenodo.7632749; https://doi.org/10.5281/zenodo.7632750; oai:zenodo.org:7632750

الاتاحة: https://doi.org/10.5281/zenodo.7632750

المؤلفون: Rusakov Alexander, Demidov Yuriy, Zaitsevskii Andréi

المصدر: Open Physics, Vol 11, Iss 11, Pp 1537-1540 (2013)

مصطلحات موضوعية: heaviest elements, relativistic electronic structure modeling, atom-at-a-time thermochromatography, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2391-5471

URL الوصول: https://doaj.org/article/ca303020dcad42d69e82da9d1060f6c8

المؤلفون: Zaitsevskii Andréi, Rykova Elena, Mosyagin Nikolai, Titov Anatoly

المصدر: Open Physics, Vol 4, Iss 4, Pp 448-460 (2006)

مصطلحات موضوعية: superheavy elements, relativistic electronic structure calculations, effective core potentials, 31.10.+z, 31.15.ar, 31.15.ew, 31.25.nj, 33.15.-e, 31.30.jv, 33.15.fm, Physics, QC1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2391-5471

URL الوصول: https://doaj.org/article/536730eef00c4428836f3d750003428f

المؤلفون: Xiang Yuan, Visscher, Lucas, Severo Pereira Gomes, Andre

مصطلحات موضوعية: relativistic electronic structure, MP2 frozen virtual natural orbitals, superheavy elements, coupled cluster, high performance computing

Relation: https://zenodo.org/communities/lille; https://doi.org/10.5281/zenodo.5939520; https://doi.org/10.5281/zenodo.5939521; oai:zenodo.org:5939521

الاتاحة: https://doi.org/10.5281/zenodo.5939521

المؤلفون: Denis, Malika, Norby, Morten S., Jensen, Hans Jorgen Aa, Gomes, André Severo Pereira, Nayak, Malaya K., Knecht, Stefan, Fleig, Timo

المصدر: Denis , M , Norby , M S , Jensen , H J A , Gomes , A S P , Nayak , M K , Knecht , S & Fleig , T 2015 , ' Theoretical study on ThF + , a prospective system in search of time-reversal violation ' , New Journal of Physics , vol. 17 , 043005 . https://doi.org/10.1088/1367-2630/17/4/043005

مصطلحات موضوعية: electron electric dipole moment, electronically excited states, hyperfine interaction, relativistic electronic structure, T symmetry violation, wavefunction theory

وصف الملف: application/pdf

الاتاحة: https://portal.findresearcher.sdu.dk/da/publications/f15f661a-27f9-4a23-b5cd-5bc8f12b8f95
https://doi.org/10.1088/1367-2630/17/4/043005
https://findresearcher.sdu.dk/ws/files/129633848/Theoretical_study_on_ThF_a_prospective_system_in_search_of_time_reversal_violation.pdf
http://www.scopus.com/inward/record.url?scp=84930644546&partnerID=8YFLogxK

المؤلفون: Denis, Malika, Nørby, Morten S., Jensen, Hans J.A., Gomes, André S.P., Nayak, Malaya K., Knecht, Stefan, Fleig, Timo

المصدر: New Journal of Physics, 17

مصطلحات موضوعية: Electron electric dipole moment, T symmetry violation, Relativistic electronic structure, Hyperfine interaction, Electronically excited states, Wavefunction theory

وصف الملف: application/application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/000354019300005; http://hdl.handle.net/20.500.11850/101420

الاتاحة: https://hdl.handle.net/20.500.11850/101420
https://doi.org/10.3929/ethz-b-000101420

المؤلفون: Fleig, Timo, Demille, David

المساهمون: Laboratoire de Chimie et Physique Quantiques (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)

المصدر: New J.Phys. ; https://hal.science/hal-03323920 ; New J.Phys., 2021, 23 (11), pp.113039. ⟨10.1088/1367-2630/ac3619⟩

مصطلحات موضوعية: electron electric dipole moment, T symmetry violation, relativistic electronic structure, ultracold molecules, laser-coolable atoms, electron: electric moment, parity: violation, time reversal: violation, CP: violation, laser, radium, silver, sensitivity, numerical calculations, new physics, [PHYS.PHYS.PHYS-GEN-PH]Physics [physics]/Physics [physics]/General Physics [physics.gen-ph], [PHYS.HPHE]Physics [physics]/High Energy Physics - Phenomenology [hep-ph], hist, archeo

Relation: https://hal.science/hal-03323920

الاتاحة: https://hal.science/hal-03323920

المؤلفون: Williams-Young, DB, Petrone, A, Sun, S, Stetina, TF, Lestrange, P, Hoyer, CE, Nascimento, DR, Koulias, L, Wildman, A, Kasper, J, Goings, JJ, Ding, F, DePrince, AE, Valeev, EF, Li, X

المصدر: Wiley Interdisciplinary Reviews Computational Molecular Science, vol 10, iss 2
Wiley Interdisciplinary Reviews: Computational Molecular Science, vol 10, iss 2

مصطلحات موضوعية: electronic structure theory, relativistic electronic structure theory, physics.comp-ph, Theoretical and Computational Chemistry, quantum chemistry software, physics.chem-ph, density functional theory, time dependent electronic structure theory, Information Systems

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::02eb20adaaf08124a5fe8b0deb7d88bb
https://escholarship.org/uc/item/36f1p562

المؤلفون: Peng, Daoling, Reiher, Markus

المصدر: Theoretical Chemistry Accounts, 131

مصطلحات موضوعية: Relativistic electronic structure theory, Fock operator, Douglas-Kroll-Hess method, X2C method, Picture change error, info:eu-repo/classification/ddc/540, Chemistry

وصف الملف: application/application/pdf

Relation: info:eu-repo/semantics/altIdentifier/wos/000300213700010; http://hdl.handle.net/20.500.11850/201765

الاتاحة: https://hdl.handle.net/20.500.11850/201765
https://doi.org/10.3929/ethz-a-007636196

المؤلفون: Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loic Halbert, Andre Severo Pereira Gomes, Hans Jorgen Aagaard Jensen, Lucas Visscher

مصطلحات موضوعية: relativistic electronic structure, coupled-cluster methods, parallel programming, actinides, lanthanides, gold-noble gas clusters

Relation: https://arxiv.org/abs/arXiv:2103.08473; https://doi.org/10.5281/zenodo.4589357; https://doi.org/10.5281/zenodo.4589358; oai:zenodo.org:4589358

الاتاحة: https://doi.org/10.5281/zenodo.4589358

المؤلفون: Halbert, Loïc, Vidal, Marta Lopez, Shee, Avijit, Coriani, Sonia, Gomes, André Severo Pereira

مصطلحات موضوعية: Core-valence separation, Equation of motion coupled cluster, core electron binding energies, Relativistic electronic structure, Spin-orbit coupling

Relation: https://arxiv.org/abs/arXiv:2011.08549; https://doi.org/10.1021/acs.jctc.0c01203; https://doi.org/10.5281/zenodo.4836496; https://doi.org/10.5281/zenodo.3572669; https://zenodo.org/communities/lille; https://doi.org/10.5281/zenodo.4116366; https://doi.org/10.5281/zenodo.4642458; oai:zenodo.org:4642458

الاتاحة: https://doi.org/10.5281/zenodo.4642458

المؤلفون: Goings, Joshua J., Egidi, Franco, Li, Xiaosong

المساهمون: Goings, Joshua J., Egidi, Franco, Li, Xiaosong

مصطلحات موضوعية: noncollinear spin, relativistic electronic structure theory, symmetry breaking, time-dependent electronic structure theory, two-component method, Atomic and Molecular Physics, and Optic, Condensed Matter Physic, Physical and Theoretical Chemistry

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000419994100004; volume:118; issue:1; firstpage:e25398; numberofpages:5; journal:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; http://hdl.handle.net/11384/76514; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85018345552; http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-461X

الاتاحة: http://hdl.handle.net/11384/76514
https://doi.org/10.1002/qua.25398
http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-461X

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

المساهمون: Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), University of Southern Denmark (SDU), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Bhabha Atomic Research Centre (BARC), Government of India, Department of Atomic Energy, Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Centre National de la Recherche Scientifique (CNRS)-Université de Lille

المصدر: New Journal of Physics
New Journal of Physics, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩
New Journal of Physics, 17
Denis, M, Norby, M S, Jensen, H J A, Gomes, A S P, Nayak, M K, Knecht, S & Fleig, T 2015, ' Theoretical study on ThF +, a prospective system in search of time-reversal violation ', New Journal of Physics, vol. 17, 043005 . https://doi.org/10.1088/1367-2630/17/4/043005
New Journal of Physics, Institute of Physics: Open Access Journals, 2015, 17 (4), pp.043005. ⟨10.1088/1367-2630/17/4/043005⟩

مصطلحات موضوعية: Bond dipole moment, Transition dipole moment, General Physics and Astronomy, Electronically excited states, Wavefunction theory, Electron electric dipole moment, electronically excited states, [CHIM]Chemical Sciences, Hyperfine structure, relativistic electronic structure, ComputingMilieux_MISCELLANEOUS, Physics, wavefunction theory, T symmetry violation, Configuration interaction, Hyperfine interaction, electron electric dipole moment, hyperfine interaction, P, Relativistic electronic structure, Dipole, Atomic physics, Electric dipole transition, Magnetic dipole

وصف الملف: application/application/pdf; application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::797efbd34f5d28d1a4a10d368e08e87d
https://hal.science/hal-01153142

المؤلفون: Yassine Bouchafra, Avijit Shee, Florent Real, Valerie Vallet, Andre Severo Pereira Gomes

المساهمون: Andre Severo Pereira Gomes, Yassine Bouchafra

مصطلحات موضوعية: Ionization energies, Frozen density embedding, Relativistic electronic structure, Polarizable force fields, Water droplets, Halides

Relation: https://doi.org/10.5281/zenodo.1477004; https://arxiv.org/abs/arXiv:1811.01902; https://doi.org/10.1103/PhysRevLett.121.266001; https://zenodo.org/communities/lille; https://doi.org/10.5281/zenodo.1477102; https://doi.org/10.5281/zenodo.1477103; oai:zenodo.org:1477103

الاتاحة: https://doi.org/10.5281/zenodo.1477103

المؤلفون: Yassine, Avijit Shee, Florent Real, Valerie Vallet, Andre Severo Pereira Gomes

المساهمون: Andre Severo Pereira Gomes, Yassine Bouchafra

مصطلحات موضوعية: Ionization energies, Frozen density embedding, Relativistic electronic structure, Polarizable force fields, Water droplets, Halides

Relation: https://doi.org/10.5281/zenodo.1477103; https://arxiv.org/abs/arXiv:1811.01902; https://doi.org/10.1103/PhysRevLett.121.266001; https://zenodo.org/communities/lille; https://doi.org/10.5281/zenodo.1477003; https://doi.org/10.5281/zenodo.1477004; oai:zenodo.org:1477004

الاتاحة: https://doi.org/10.5281/zenodo.1477004

المؤلفون: Alexander A. Rusakov, Yuriy Demidov, Andréi Zaitsevskii

المصدر: Open Physics, Vol 11, Iss 11, Pp 1537-1540 (2013)

مصطلحات موضوعية: Range (particle radiation), Materials science, relativistic electronic structure modeling, Gaussian, Physics, QC1-999, Binding energy, atom-at-a-time thermochromatography, General Physics and Astronomy, Charge (physics), Electronic structure, Pseudopotential, symbols.namesake, Adsorption, symbols, Density functional theory, Atomic physics, heaviest elements

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::674efb1b99351cf9b5a1962230968fe9
https://doaj.org/article/ca303020dcad42d69e82da9d1060f6c8

المؤلفون: Dirk Andrae, Markus Reiher, Juergen Hinze

المصدر: International Journal of Quantum Chemistry. 76:473-499

مصطلحات موضوعية: Physics, nuclear charge density distribution, Discretization, Differential equation, Numerical analysis, Mathematical analysis, linear ordinary first-order differential equations, Finite difference method, finite-difference, Condensed Matter Physics, System of linear equations, Atomic and Molecular Physics, and Optics, methods, relativistic electronic structure calculations for atoms, coupled, models, Quantum mechanics, Ordinary differential equation, variable transformation, Boundary value problem, Physical and Theoretical Chemistry, Eigenvalues and eigenvectors

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f083894e9755a80af68f6d3fb741e097
https://doi.org/10.1002/(sici)1097-461x(2000)76:4<473::aid-qua1>3.0.co;2-#