يعرض 1 - 10 نتائج من 232 نتيجة بحث عن '"Patrick Bultinck"', وقت الاستعلام: 1.18s تنقيح النتائج
  1. 1
    دورية أكاديمية
    Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning

    المؤلفون: Tom Vermeyen, Ana Cunha, Patrick Bultinck, Wouter Herrebout

    المصدر: Communications Chemistry, Vol 6, Iss 1, Pp 1-9 (2023)

    مصطلحات موضوعية: Chemistry, QD1-999

    وصف الملف: electronic resource

    Relation: https://doaj.org/toc/2399-3669

    URL الوصول: https://doaj.org/article/907f93acdeea489dae109da1320798ac

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  2. 2
    دورية أكاديمية
    Comparative Study of the Vibrational Optical Activity Techniques in Structure Elucidation: The Case of Galantamine

    المؤلفون: Ewoud De Gussem, Kourosch Abbaspour Tehrani, Wouter A. Herrebout, Patrick Bultinck, Christian Johannessen

    المصدر: ACS Omega, Vol 4, Iss 9, Pp 14133-14139 (2019)

    مصطلحات موضوعية: Chemistry, QD1-999

    وصف الملف: electronic resource

    Relation: https://doaj.org/toc/2470-1343

    URL الوصول: https://doaj.org/article/654c84e610d34476a8cec229a2097e5f

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  3. 3
    دورية أكاديمية
    Conformational Disorder and Dynamics of Proteins Sensed by Raman Optical Activity

    المؤلفون: Carl Mensch, Patrick Bultinck, Christian Johannessen

    المصدر: ACS Omega, Vol 3, Iss 10, Pp 12944-12955 (2018)

    مصطلحات موضوعية: Chemistry, QD1-999

    وصف الملف: electronic resource

    Relation: https://doaj.org/toc/2470-1343

    URL الوصول: https://doaj.org/article/fd92c43532554641b20b7f37c99e86ff

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  4. 4
    Chemical Response Functions in (Quasi‐)Degenerate States

    المؤلفون: Patrick Bultinck, Carlos Cárdenas

    المصدر: Conceptual Density Functional Theory. :93-109

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::9e793f5a9a8f3925ffd15d197f5af786
    https://doi.org/10.1002/9783527829941.ch6

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  5. 5
    Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions

    المؤلفون: Daria Van Hende, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke

    المصدر: JOURNAL OF COMPUTATIONAL CHEMISTRY

    مصطلحات موضوعية: Chemistry, Maximum Probability Domain Partitions, Computational Mathematics, Hubbard model, DEFINITION, Clar's rule, NESTED SUMMATION SYMBOLS, aromaticity, General Chemistry, HYDROCARBONS, QUANTUM-CHEMICAL APPLICATIONS, INDEX, DIELS-ALDER REACTIVITY

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b94e8d1471824f89632518e52581113e
    https://doi.org/10.1002/jcc.26806

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  6. 6
    Quantifying Delocalization and Static Correlation Errors by Imposing (Spin)Population Redistributions through Constraints on Atomic Domains

    المؤلفون: Laurent Lemmens, Xeno De Vriendt, Patrick Bultinck, Guillaume Acke, Stijn De Baerdemacker

    المصدر: Journal of Chemical Theory and Computation. 17:6808-6818

    مصطلحات موضوعية: education.field_of_study, Delocalized electron, Plane (geometry), Population, Statistical physics, Limit (mathematics), Physical and Theoretical Chemistry, education, Wave function, Measure (mathematics), Full configuration interaction, Computer Science Applications, Spin-½

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::695babc1aea5c41818073cb925334936
    https://doi.org/10.1021/acs.jctc.1c00326

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  7. 7
    Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states

    المؤلفون: Xeno De Vriendt, John De Vos, Stijn De Baerdemacker, Patrick Bultinck, Guillaume Acke

    المصدر: Molecular Physics.

    مصطلحات موضوعية: Biophysics, Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f762a4f86cfdc26ce2706d446798b38c
    https://doi.org/10.1080/00268976.2022.2134831

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  8. 8
    Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field

    المؤلفون: Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset, Jérémy Boulay, Patrick Bultinck, Alexandre Faribault, Paul A. Johnson

    المصدر: JOURNAL OF CHEMICAL PHYSICS

    مصطلحات موضوعية: Chemical Physics (physics.chem-ph), DIATOMIC-MOLECULES, Strongly Correlated Electrons (cond-mat.str-el), QUANTUM-MECHANICS, SEPARATED PAIR APPROXIMATION, General Physics and Astronomy, FOS: Physical sciences, CONFIGURATION-INTERACTION METHOD, Condensed Matter - Strongly Correlated Electrons, Chemistry, ANTISYMMETRIC PRODUCTS, Physics and Astronomy, ORBITAL EXPANSION, Physics - Chemical Physics, WAVE-FUNCTIONS, MATRIX RENORMALIZATION-GROUP, ELECTRON, Physical and Theoretical Chemistry, GENERALIZED PRODUCT FUNCTIONS, REDUCED DENSITY-MATRICES

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6aad6b6b93a3089909a98af2de0b7783
    https://pubmed.ncbi.nlm.nih.gov/35597662

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  9. 9
    Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D?

    المؤلفون: Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Solà, Henrik Ottosson

    المساهمون: Agencia Estatal de Investigación

    المصدر: Journal of the American Chemical Society, 2022, vol. 144, núm. 19, p. 8560-8575
    Articles publicats (D-Q)
    El Bakouri, Ouissam Szczepanik, Dariusz W. Jorner, Kjell Ayub, Rabia Bultinck, Patrick Solà i Puig, Miquel Ottosson, Henrik 2022 Three-Dimensional Fully pi-Conjugated Macrocycles: When 3D-Aromatic and when 2D-Aromatic-in-3D? Journal of the American Chemical Society 144 19 8560 8575
    DUGiDocs – Universitat de Girona
    instname
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

    مصطلحات موضوعية: INDEPENDENT CHEMICAL-SHIFTS, Molecular Conformation, Electrons, RING CURRENTS, SIGMA-AROMATICITY, Biochemistry, Physical Chemistry, Aromaticity (Chemistry), Catalysis, ORGANIC-PHOTOCHEMISTRY, Colloid and Surface Chemistry, Aromaticitat (Química), Química quàntica, AROMATICITY, Fysikalisk kemi, LOCAL, Organisk kemi, SPHERICAL AROMATICITY, Organic Chemistry, DELOCALIZATION, General Chemistry, Chemistry, EXCITED-STATE AROMATICITY, DENSITY, Quantum Theory, ELECTRON, Quantum chemistry, MOLECULAR-STRUCTURE

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68846d4395cc4a25037b0d18a48b9543
    http://hdl.handle.net/10256/21205

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  10. 10
    Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states

    المؤلفون: Laurent Lemmens, Xeno De Vriendt, Patrick Bultinck, Guillaume Acke

    المصدر: JOURNAL OF CHEMICAL THEORY AND COMPUTATION

    مصطلحات موضوعية: CURRENTS, Chemistry, Physics and Astronomy, COUPLED-CLUSTER, MOLECULAR INTEGRALS, HARTREE-FOCK THEORY, ELECTRON, Physical and Theoretical Chemistry, Computer Science Applications

    وصف الملف: application/pdf

    URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::573246f0408488c8c221a4202dead6e3
    https://biblio.ugent.be/publication/8760342/file/8771316

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