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المؤلفون: Shichao Sun, Jordan Ehrman, Tianyuan Zhang, Qiming Sun, Kenneth G. Dyall, Xiaosong Li
المصدر: The Journal of Chemical Physics. 158
مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry
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المؤلفون: Kenneth G. Dyall
المصدر: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e7d199a65d34b000f6d87b0f76cc90c5
https://doi.org/10.1016/b978-0-12-821978-2.00041-6 -
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المؤلفون: Kenneth G. Dyall, Paweł Tecmer, Ayaki Sunaga
المصدر: Journal of chemical theory and computation.
مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications
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المساهمون: Theoretical Chemistry, AIMMS, Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Vrije universiteit = Free university of Amsterdam [Amsterdam] (VU), Dirac Solutions, Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), French Ministry of Higher Education and Research, Austrian Science Fund(FWF):J 4177- N36, region Hauts de France council and European Regional Development Fund (ERDF) project CPER CLIMIBIO, French national supercomputing facilities (grants DARI A0070801859 and A0090801859), MESONM International Associated Laboratory (LAI) (ANR-16-IDEX-0004)., ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), ANR-19-CE29-0019,CompRIXS,Calcul de la diffusion inélastique résonante de rayons X pour toute la classification périodique(2019), ANR-16-IDEX-0004,ULNE,ULNE(2016), Vrije Universiteit Amsterdam [Amsterdam] (VU), VU University Amsterdam
المصدر: Physical Chemistry Chemical Physics, 23(39), 22330-22343. The Royal Society of Chemistry
Pototschnig, J V, Dyall, K G, Visscher, L & Gomes, A S P 2021, ' Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations ', Physical Chemistry Chemical Physics, vol. 23, no. 39, pp. 22330-22343 . https://doi.org/10.1039/d1cp03701c
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23, pp.22330-22343. ⟨10.1039/D1CP03701C⟩
Physical Chemistry Chemical Physics, 2021, 23, pp.22330-22343. ⟨10.1039/D1CP03701C⟩مصطلحات موضوعية: General Physics and Astronomy, FOS: Physical sciences, Electron, Electronic structure, 01 natural sciences, Fock space, symbols.namesake, Physics - Chemical Physics, 0103 physical sciences, SDG 7 - Affordable and Clean Energy, Physical and Theoretical Chemistry, 010306 general physics, Physics, Chemical Physics (physics.chem-ph), 010304 chemical physics, Configuration interaction, 3. Good health, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Dipole, Chemistry, Coupled cluster, Excited state, symbols, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Atomic physics, Hamiltonian (quantum mechanics)
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bab8d0e1d23f8aa2c0a8e14f662b7d0
https://research.vu.nl/en/publications/4620e0e8-8eb1-49e8-9bbf-87ac9a81d290 -
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المؤلفون: 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
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 Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), 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), Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry [Tromsø], University of Tromsø (UiT)-University of Tromsø (UiT), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille, Centre for Advanced Study at the Norwegian Academy of Science and Letters, The Norwegian Academy of Science and Letters, Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam [Amsterdam] (VU), Department of Chemistry and Pharmaceutical Sciences, Instituto de Modelado e Innovación Tecnológica (CONICET), Hylleraas Centre for Quantum Molecular Sciences (Hylleraas), Department of Chemistry [Oslo], Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO)-Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO), Dirac Solutions, School of Chemistry, Tel Aviv University [Tel Aviv], Department of Physics and Astronomy [Aarhus], Aarhus University [Aarhus], Division of Theoretical Chemistry, Max-Planck-Institut für Kohlenforschung (Coal Research), Max-Planck-Gesellschaft, Faculty of Natural Sciences, Matej Bel University (UMB), Institute of Physical and Theoretical Chemistry [Braunschweig], Technische Universität Braunschweig = Technical University of Braunschweig [Braunschweig], Laboratorium für Physikalische Chemie (ETH-LPC), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Department of Microbiology, Oslo University Hospital [Oslo], Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark, Technical University of Denmark [Lyngby] (DTU), Bhabha Atomic Research Centre (BARC), Government of India, Department of Atomic Energy, Centre of New Technologies, University of Warsaw (UW), Kybeidos GmbH, Instituut Lorentz (INSTITUUT LORENTZ), Universiteit Leiden [Leiden], Department of Chemistry [Michigan], Michigan State University [East Lansing], Michigan State University System-Michigan State University System, Department of Chemistry, Tokyo Metropolitan University, Tokyo Metropolitan University [Tokyo] (TMU), French Ministry of Higher Education and Research, region Hauts de France council, and the European Regional Development Fund (ERDF) project CPER CLIMIBIO, Slovak Research and Development Agency and the Scientific Grant Agency, APVV19-0164 and VEGA 1/0562/20, respectively., Financial support from the European Commission (MetEmbed, Project No. 745967) and the Villum Foundation (Young Investigator Program, Grant No. 29412), Financial support from the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant No. 17J02767, and JSPS Overseas Challenge Program for Young Researchers, Grant No. 201880193., Financial support by the Deutsche Forschungsgemeinschaft (DFG)., Funding by the Deutsche Forschungsgemeinschaft (DFG) and the Agence Nationale de la Recherche (ANR) through various programs, This research used resources of the High Performance Computing Center of the Matej Bel University in Banska Bystrica using the HPC infrastructureacquired in Project Nos. ITMS 26230120002 and 26210120002 (Slovak Infrastructure for High Performance Computing) supported by the Research and Development Operational Programme funded by the ERDF, Support by the Research Council of Norway through its Centres of Excellence scheme, Project No. 262695, and through its Mobility Grant scheme, Project No. 261873., Support of the Polish National Science Centre (Grant No. 2016/23/D/ST4/03217)., Support from CONICET by Grant No. PIP 112-20130100361 and FONCYT by Grant No. PICT 2016-2936, Financial support from the Research Council of Norway through its Centres of Excellence scheme(Project No. 262695)., ANR-16-IDEX-0004,ULNE,ULNE(2016), ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), 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), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Tel Aviv University (TAU), Danmarks Tekniske Universitet = Technical University of Denmark (DTU), Universiteit Leiden, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), 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), 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-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Norwegian Academy of Science and Letters, Matej Bel University, Technische Universität Braunschweig [Braunschweig], Theoretical Chemistry, AIMMS, Groupe Méthodes et outils de la chimie quantique (LCPQ) [GMO], Physico-Chimie Moléculaire Théorique [PCMT], Laboratorium für Physikalische Chemie [ETH-LPC]
المصدر: 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 Physicsمصطلحات موضوعية: Física Atómica, Molecular y Química, MOLECULAR PROPERTIES, Field (physics), Ciencias Físicas, Implicit solvation, Dirac (software), ELECTRONIC STRUCTURE, General Physics and Astronomy, FOS: Physical sciences, 010402 general chemistry, 01 natural sciences, Polarizable continuum model, QUANTUM CHEMISTRY SOFTWARE, purl.org/becyt/ford/1 [https], Theoretical physics, Physics - Chemical Physics, 0103 physical sciences, Physical and Theoretical Chemistry, Physics::Chemical Physics, Physics, Chemical Physics (physics.chem-ph), ENVIRONMENTAL EFFECTS, 010304 chemical physics, RELATIVISTIC MOLECULAR CALCULATIONS, Multireference configuration interaction, Propagator, purl.org/becyt/ford/1.3 [https], SDG 10 - Reduced Inequalities, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, Embedding, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf; application/octet-stream
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المؤلفون: George C. Schatz, Karol Kowalski, Prakash Verma, Roberto D. Lins, H. J. J. van Dam, D. M. A. Smith, Roberto Peverati, Aleksandr V. Marenich, Nicholas P. Bauman, M. Krishnan, Wan Yong Ma, Chan-Shan Yang, Y. Chen, Rika Kobayashi, T. Pirojsirikul, Lasse Jensen, Daniel R. Nascimento, Michael Klemm, So Hirata, Yan Zhao, M. J. O. Deegan, Kenneth Lopata, Daniel Mejía-Rodríguez, Benny G. Johnson, Jiri Pittner, Kiril Tsemekhman, Edoardo Aprà, W. A. de Jong, Kimihiko Hirao, Jorge Garza, Theresa L. Windus, Oreste Villa, Soumen Ghosh, Jeffery S. Boschen, Eric D. Hermes, K. Bhaskaran-Nair, J. Martin del Campo, Krzysztof Wolinski, Daniel W. Silverstein, Kenneth G. Dyall, J. Anchell, Qin Wu, Gennady N. Chuev, L. Pollack, J. Nieplocha, Stuart Bogatko, Christopher J. Cramer, Duo Song, P. Sadayappan, Jeffrey C. Becca, Abhinav Vishnu, Yuri Alexeev, Eric J. Bylaska, Thom H. Dunning, Piotr Borowski, Vinod Tipparaju, Jeffrey A. Nichols, T. P. Straatsma, Alberto Otero-de-la-Roza, T. Van Voorhis, Jeff Daily, Donald G. Truhlar, Emilie Cauet, Jochen Autschbach, Marcel Swart, V. Konkov, G. S. Thomas, Rik J. Littlefield, Justin E. Moore, Zhiyong Zhang, Kurt R. Glaesemann, Q. Yu, Nitin A. Gawande, Bruce J. Palmer, Zijing Lin, Raymond Atta-Fynn, Fredy W. Aquino, Laura Gagliardi, Marat Valiev, Adam Bruner, Ricky A. Kendall, Jonathan M. Mullin, Andreas W. Götz, Dunyou Wang, Ryan M. Richard, V. Anisimov, Mathias Jacquelin, P. J. Nichols, Martin Zacharias, Takahito Nakajima, Jiří Brabec, David E. Bernholdt, George I. Fann, Ajay Panyala, Michel Dupuis, Andrew J. Logsdail, Thereza A. Soares, A. T. Wong, Mark J. Williamson, Hannes Jónsson, Alexandr Fonari, Robert W. Harrison, H. L. Taylor, Herbert A. Früchtl, William A. Shelton, Sriram Krishnamoorthy, Bo Peng, Sean A. Fischer, Niranjan Govind, Álvaro Vázquez-Mayagoitia, Konstantinos D. Vogiatzis, Volkhard Helms, Jeff R. Hammond, John H. Weare
المساهمون: University of St Andrews. School of Chemistry, University of St Andrews. EaSTCHEM
المصدر: The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Scopus
RUO. Repositorio Institucional de la Universidad de Oviedo
Universidad de las Islas Balearesمصطلحات موضوعية: Chemical Physics (physics.chem-ph), 010304 chemical physics, Chemistry -- Data processing, Suite, Parallel algorithm, NDAS, General Physics and Astronomy, Design elements and principles, FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, QD Chemistry, 01 natural sciences, Química -- Informàtica, 0104 chemical sciences, Outreach, Química -- Simulació per ordinador, Physics - Chemical Physics, 0103 physical sciences, Systems engineering, QD, Physical and Theoretical Chemistry, Physics - Computational Physics, Chemistry -- Computer simulation, Electronic properties
وصف الملف: application/pdf
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المؤلفون: Kenneth G. Dyall
المصدر: Handbook of Relativistic Quantum Chemistry ISBN: 9783642416118
مصطلحات موضوعية: Physics, Theoretical physics, Basis (linear algebra), Structure (category theory), Scalar (physics), Particle, Basis function, Kinetic energy, Symmetry (physics), Magnetic field
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e20a8e806332758e3cb902f5e71a1b8f
https://doi.org/10.1007/978-3-642-40766-6_25 -
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المؤلفون: Kenneth G. Dyall
المصدر: Theoretical Chemistry Accounts. 135
مصطلحات موضوعية: Combinatorics, Linear map, 010304 chemical physics, 0103 physical sciences, Cutoff, Minification, Physical and Theoretical Chemistry, Total energy, 010402 general chemistry, 01 natural sciences, Basis set, 0104 chemical sciences, Mathematics
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المؤلفون: Adel Almoukhalalati, Kenneth G. Dyall, Hans Jørgen Aagaard Jensen, Trond Saue, Stefan Knecht
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), 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), Laboratory of Physical Chemistry [ETH Zürich] (LPC), Department of Chemistry and Applied Biosciences [ETH Zürich] (D-CHAB), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich)- Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark, Portland State University [Portland] (PSU), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3)
المصدر: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2016, 145 (7), pp.074104. ⟨10.1063/1.4959452⟩
Almoukhalalati, A, Knecht, S, Jensen, H J A, Dyall, K G & Saue, T 2016, ' Electron correlation within the relativistic no-pair approximation ', The Journal of Chemical Physics, vol. 145, no. 7, 074104, pp. 074104-1-074104-15 . https://doi.org/10.1063/1.4959452مصطلحات موضوعية: Physics, 010304 chemical physics, Electronic correlation, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Full configuration interaction, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, symbols.namesake, Atomic orbital, Variational perturbation theory, Quantum mechanics, Quantum electrodynamics, 0103 physical sciences, symbols, Perturbation theory (quantum mechanics), Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Scaling, Basis set
وصف الملف: application/pdf
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المؤلفون: Kenneth G. Dyall
المصدر: Theoretical Chemistry Accounts. 135
مصطلحات موضوعية: Basis set superposition error, Physics, 010304 chemical physics, Basis (linear algebra), Field (physics), Distribution (number theory), Gaussian, 010402 general chemistry, 01 natural sciences, Effective nuclear charge, STO-nG basis sets, 0104 chemical sciences, symbols.namesake, 0103 physical sciences, symbols, Physical and Theoretical Chemistry, Atomic physics
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