المؤلفون: Heike Fliegl, Maria Dimitrova, Raphael J. F. Berger, Dage Sundholm

المصدر: Chemistry, Vol 3, Iss 3, Pp 1005-1021 (2021)

مصطلحات موضوعية: magnetically induced current densities, London orbitals, gauge-including atomic orbitals, nuclear magnetic shielding constants, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8549/3/3/72; https://doaj.org/toc/2624-8549

URL الوصول: https://doaj.org/article/92f46cb7afbd4c38abdb47f48aa2fb87

المؤلفون: Xiao, Yunlong^Aff2, Liu, Wenjian^Aff2, Ruud, Kenneth^Aff3

المساهمون: Liu, Wenjian, editor^Aff1

المصدر: Handbook of Relativistic Quantum Chemistry. :693-723

المؤلفون: Pausch, Ansgar Iring

المساهمون: Klopper, Wim, Weigend, Florian

مصطلحات موضوعية: Finite Magnetic Fields, Chemistry & allied sciences, ddc:540, London orbitals, Quantum Chemistry, Density Functional Theory

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e03c48d899f642834269f62df386cd8d

المؤلفون: Fliegel, Helke, Dimitrova, Maria, Berger, Raphael J. F., Sundholm, Dage

المساهمون: Doctoral Programme in Chemistry and Molecular Sciences, Department of Chemistry

مصطلحات موضوعية: NORCORROLE, 116 Chemical sciences, CHARACTER, London orbitals, RING CURRENTS, magnetically induced current densities, HARTREE-FOCK, AROMATIC PATHWAYS, nuclear magnetic shielding constants, CURRENT DENSITIES, IMPLEMENTATION, AB-INITIO CALCULATION, PERTURBATION-THEORY, gauge-including atomic orbitals, BASIS-SETS

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od______1593::1943889c8ec8f58e839acd2beaa1bcd8
http://hdl.handle.net/10138/334126

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المصدر: Introduction to Relativistic Quantum Chemistry, 2007.

الإتاحة: https://doi.org/10.1093/oso/9780195140866.003.0019

المؤلفون: Sulzer, David

المساهمون: Institut de Chimie de Strasbourg, Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Strasbourg, Chantal Daniel, Trond Saue

المصدر: Autre. Université de Strasbourg, 2012. Français. ⟨NNT : 2012STRAF044⟩

مصطلحات موضوعية: Théorie des perturbations multiréférence, Relativistic quantum chemistry, Dispersion forces, Range separation, Propriétés relativiste, Density-functional theory, London orbitals, Relativistic properties, Multi-reference perturbation theory, Van der Waals forces, Orbital de London, Chimie quantique relativiste, Théorie de la fonctionnelle de la densité, Forces de van der Waals, Forces de dispersion, [CHIM.OTHE]Chemical Sciences/Other, Separation de portée

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::3485e037f001086aebe2782af9d7a560
https://tel.archives-ouvertes.fr/tel-00945896

المؤلفون: Sulzer, David

المساهمون: STAR, ABES

مصطلحات موضوعية: Théorie des perturbations multiréférence, Relativistic quantum chemistry, Dispersion forces, Range separation, Propriétés relativiste, Density-functional theory, London orbitals, Relativistic properties, Multi-reference perturbation theory, Van der Waals forces, Orbital de London, [CHIM.OTHE] Chemical Sciences/Other, Chimie quantique relativiste, Théorie de la fonctionnelle de la densité, Forces de dispersion, Forces de van der Waals, Separation de portée

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______166::3485e037f001086aebe2782af9d7a560
https://theses.hal.science/tel-00945896

المؤلفون: Branislav Jansík, Sonia Coriani, Josef Michl, Poul Jørgensen, Thomas Kjærgaard

المساهمون: Kjaergaard, T, Jansik, B, Jorgensen, P, Coriani, Sonia, Michl, J.

المصدر: Kjærgaard, T, Jansik, B, Jørgensen, P, Coriani, S & Michl, J 2007, ' Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 111, pp. 11278-11286 .

مصطلحات موضوعية: Magnetic circular dichroism, Aza Compounds, Chemistry, Computational spectroscopy, Circular Dichroism, London orbitals, Gauge (firearms), Coupled cluster response theory, Gauge-origin dependence, Spectral line, Dipole, Magnetics, Quality (physics), Coupled cluster, Organophosphorus Compounds, Atomic orbital, Models, Chemical, Benzene Derivatives, Quantum Theory, Physical and Theoretical Chemistry, Atomic physics, Excitation

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9dbea22af3dedd8dce57f8b0d9ffc14c
https://pubmed.ncbi.nlm.nih.gov/17518457

المؤلفون: CORIANI, Sonia, Hättig C., Jørgensen P., Helgaker T.

المساهمون: Autori vari, J. Gawrosnski, J. Frelek, Coriani, Sonia, Hättig, C., Jørgensen, P., Helgaker, T.

مصطلحات موضوعية: Magnetic circular dichroism, Verdet constant, London orbitals, Coupled Cluster response theory, London orbital

وصف الملف: STAMPA

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::49d3d6b2f9633f76be45523a2139b224
http://hdl.handle.net/11368/2626036