Relativistic and quantum electrodynamics effects on NMR shielding tensors of TlX (X = H, F, Cl, Br, I, At) molecules.

Autor: Kozioł K; Narodowe Centrum Badań Jadrowych (NCBJ), Andrzeja Sołtana 7, 05-400 Otwock-Świerk, Poland., Aucar IA; Instituto de Modelado e Innovación Tecnológica (UNNE-CONICET), Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad, 5460 Corrientes, Argentina.; Van Swinderen Institute for Particle Physics and Gravity, University of Groningen, 9747 AG Groningen, The Netherlands., Gaul K; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany., Berger R; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany., Aucar GA; Instituto de Modelado e Innovación Tecnológica (UNNE-CONICET), Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad, 5460 Corrientes, Argentina.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Aug 14; Vol. 161 (6).

Relativistic and QED corrections to one-bond indirect nuclear spin-spin couplings in X 2 ²⁺ and X 3 ²⁺ ions (X = Zn, Cd, Hg).

Autor: Colombo Jofré MT; Instituto de Modelado e Innovación Tecnológica (UNNE-CONICET), Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad, 5460 Corrientes, Argentina., Kozioł K; Narodowe Centrum Badań Jądrowych (NCBJ), Andrzeja Sołtana 7, 05-400 Otwock-Świerk, Poland., Aucar IA; Instituto de Modelado e Innovación Tecnológica (UNNE-CONICET), Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad, 5460 Corrientes, Argentina., Gaul K; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany., Berger R; Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany., Aucar GA; Instituto de Modelado e Innovación Tecnológica (UNNE-CONICET), Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad, 5460 Corrientes, Argentina.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 Aug 14; Vol. 157 (6), pp. 064103.

The DIRAC code for relativistic molecular calculations.

Autor: Saue T; Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France., Bast R; Department of Information Technology, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Gomes ASP; Université de Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France., Jensen HJA; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Visscher L; Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands., Aucar IA; Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física-Facultad de Ciencias Exactas y Naturales, UNNE, Avda. Libertad 5460, W3404AAS Corrientes, Argentina., Di Remigio R; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Dyall KG; Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229, USA., Eliav E; School of Chemistry, Tel Aviv University, Ramat Aviv, Tel Aviv 69978, Israel., Fasshauer E; Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, 8000 Aarhus, Denmark., Fleig T; Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS-Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France., Halbert L; Université de Lille, CNRS, UMR 8523-PhLAM-Physique des Lasers, Atomes et Molécules, F-59000 Lille, France., Hedegård ED; Division of Theoretical Chemistry, Lund University, Chemical Centre, P.O. Box 124, SE-221 00 Lund, Sweden., Helmich-Paris B; Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany., Iliaš M; Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovského 40, 974 01 Banská Bystrica, Slovakia., Jacob CR; Technische Universität Braunschweig, Institute of Physical and Theoretical Chemistry, Gaußstr. 17, 38106 Braunschweig, Germany., Knecht S; ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland., Laerdahl JK; Department of Microbiology, Oslo University Hospital, Oslo, Norway., Vidal ML; Department of Chemistry, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Nayak MK; Theoretical Chemistry Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India., Olejniczak M; Centre of New Technologies, University of Warsaw, S. Banacha 2c, 02-097 Warsaw, Poland., Olsen JMH; Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway., Pernpointner M; Kybeidos GmbH, Heinrich-Fuchs-Str. 94, 69126 Heidelberg, Germany., Senjean B; Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands., Shee A; Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA., Sunaga A; Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-city, Tokyo 192-0397, Japan., van Stralen JNP; Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, NL-1081HV Amsterdam, The Netherlands.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 May 29; Vol. 152 (20), pp. 204104.

Influence of the nuclear charge distribution and electron correlation effects on magnetic shieldings and spin-rotation tensors of linear molecules.

Autor: Aucar IA; Instituto de Modelado e Innovación Tecnológica, CONICET, Departamento de Física - Facultad de Ciencias Exactas y Naturales, UNNE Av. Libertad 5460, W3404AAS Corrientes Argentina agustin.aucar@conicet.gov.ar., Giménez CA; Instituto de Modelado e Innovación Tecnológica, CONICET, Departamento de Física - Facultad de Ciencias Exactas y Naturales, UNNE Av. Libertad 5460, W3404AAS Corrientes Argentina agustin.aucar@conicet.gov.ar., Aucar GA; Instituto de Modelado e Innovación Tecnológica, CONICET, Departamento de Física - Facultad de Ciencias Exactas y Naturales, UNNE Av. Libertad 5460, W3404AAS Corrientes Argentina agustin.aucar@conicet.gov.ar.

Publikováno v: RSC advances [RSC Adv] 2018 Jun 04; Vol. 8 (36), pp. 20234-20249. Date of Electronic Publication: 2018 Jun 04 (Print Publication: 2018).

Toward an absolute NMR shielding scale using the spin-rotation tensor within a relativistic framework.

Autor: Aucar IA; Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física - Facultad de Ciencias Exactas y Naturales, UNNE, Avda Libertad 5460, W3404AAS, Corrientes, Argentina. gaaucar@conicet.gov.ar., Gomez SS; Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física - Facultad de Ciencias Exactas y Naturales, UNNE, Avda Libertad 5460, W3404AAS, Corrientes, Argentina. gaaucar@conicet.gov.ar., Giribet CG; Instituto de Física de Buenos Aires, CONICET, and Departamento de Física - Facultad de Ciencias Exactas y Naturales, UBA, Intendente Güiraldes 2160, Ciudad Universitaria, C1428EGA, Buenos Aires, Argentina., Aucar GA; Instituto de Modelado e Innovación Tecnológica, CONICET, and Departamento de Física - Facultad de Ciencias Exactas y Naturales, UNNE, Avda Libertad 5460, W3404AAS, Corrientes, Argentina. gaaucar@conicet.gov.ar.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2016 Aug 24; Vol. 18 (34), pp. 23572-86.