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المؤلفون: Lucas J. Gutiérrez, Rodrigo D. Tosso, M. Natalia C. Zarycz, Ricardo D. Enriz, Héctor A. Baldoni
المصدر: Molecular Simulation. 48:1616-1626
مصطلحات موضوعية: General Chemical Engineering, Modeling and Simulation, General Materials Science, General Chemistry, Condensed Matter Physics, Information Systems
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المؤلفون: Rodrigo D. Tosso, M. Natalia C. Zarycz, Ayelén Schiel, Luisa Goicoechea Moro, Héctor A. Baldoni, Emilio Angelina, Ricardo D. Enriz
المصدر: Journal of Computational Chemistry. 43:1298-1312
مصطلحات موضوعية: Computational Mathematics, General Chemistry
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المؤلفون: Rodrigo D, Tosso, M Natalia C, Zarycz, Ayelén, Schiel, Luisa, Goicoechea Moro, Héctor A, Baldoni, Emilio, Angelina, Ricardo D, Enriz
المصدر: Journal of computational chemistryREFERENCES. 43(19)
مصطلحات موضوعية: Molecular Docking Simulation, Binding Sites, Catalytic Domain, Dopamine, Quantum Theory, Ligands, Protein Binding
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المؤلفون: Emilio Angelina, Marcela Cristina Vettorazzi, Sebastian A. Andujar, Rodrigo D. Tosso, M. Natalia C. Zarycz, Oscar Parravicini, Ricardo D. Enriz, Nelida Maria Peruchena
مصطلحات موضوعية: 010402 general chemistry, 01 natural sciences, DOPAMINE, Computational chemistry, Dopamine, 0103 physical sciences, medicine, Aqueous solution, 010304 chemical physics, biology, NMR CALCULATIONS, Chemistry, Otras Ciencias Químicas, Atoms in molecules, Ciencias Químicas, Active site, BIOLOGICALLY RELEVANT CONFORMATION, General Chemistry, QTAIM ANALYSIS, Ligand (biochemistry), Potential energy, 0104 chemical sciences, Computational Mathematics, POTENTIAL ENERGY SURFACE, Dopamine receptor, Potential energy surface, MOLECULAR INTERACTIONS, biology.protein, CIENCIAS NATURALES Y EXACTAS, medicine.drug
وصف الملف: application/pdf
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المؤلفون: Rodrigo D, Tosso, Oscar, Parravicini, M Natalia C, Zarycz, Emilio, Angelina, Marcela, Vettorazzi, Nélida, Peruchena, Sebastián, Andujar, Ricardo D, Enriz
المصدر: Journal of computational chemistryREFERENCES. 41(21)
مصطلحات موضوعية: Molecular Docking Simulation, Receptors, Dopamine D2, Dopamine, Molecular Conformation, Humans, Electrons, Molecular Dynamics Simulation, Density Functional Theory
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المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: NMR CALCULATIONS, Hydrogen bond, Chemistry, Atoms in molecules, General Physics and Astronomy, Aromaticity, QTAIM ANALYSIS, Resonance (chemistry), Tautomer, purl.org/becyt/ford/1 [https], Delocalized electron, Crystallography, Covalent bond, Intramolecular force, purl.org/becyt/ford/1.4 [https], MOLECULAR MODELING, Physical and Theoretical Chemistry
وصف الملف: application/pdf
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المؤلفون: Célia Fonseca Guerra, M. Natalia C. Zarycz
المساهمون: AIMMS, Theoretical Chemistry
المصدر: Zarycz, M N C & Fonseca Guerra, C 2018, ' NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle ', Journal of Physical Chemistry Letters, vol. 9, no. 13, pp. 3720-3724 . https://doi.org/10.1021/acs.jpclett.8b01502
Journal of Physical Chemistry Letters, 9(13), 3720-3724
The Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 9(13), 3720-3724. American Chemical Society
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: Física Atómica, Molecular y Química, Materials science, Letter, Ciencias Físicas, Electron, 010402 general chemistry, 01 natural sciences, DFT, purl.org/becyt/ford/1 [https], symbols.namesake, Hydrogen Bond, Pauli exclusion principle, Molecule, General Materials Science, Physical and Theoretical Chemistry, 010405 organic chemistry, Hydrogen bond, Charge (physics), purl.org/becyt/ford/1.3 [https], Hydrogen atom, Nuclear magnetic resonance spectroscopy, SDG 10 - Reduced Inequalities, NMR, 0104 chemical sciences, Deformation Density, symbols, Physical chemistry, Voronoi deformation density, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المؤلفون: Patricio Federico Provasi, M. Natalia C. Zarycz
المصدر: Magnetic Resonance in Chemistry. 53:120-129
مصطلحات موضوعية: Coupling constant, Crystallography, Hydrogen bond, Chemistry, Computational chemistry, General Materials Science, Molecular orbital, General Chemistry, Localized molecular orbitals, Resonance-assisted hydrogen bond, Spin (physics)
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المؤلفون: M Natalia C, Zarycz, Patricio F, Provasi
المصدر: Magnetic resonance in chemistry : MRC. 53(2)
مصطلحات موضوعية: Models, Molecular, Magnetic Resonance Spectroscopy, Hydrogen Bonding, Ketones
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المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: Física Atómica, Molecular y Química, LOCALIZED MOLECULAR ORBITALS, Coupling constant, Chemistry, Ciencias Físicas, MAGNETIC RESONANCE, General Physics and Astronomy, Propagator, purl.org/becyt/ford/1.3 [https], Localized molecular orbitals, Polarization (waves), purl.org/becyt/ford/1 [https], Atomic orbital, Quantum mechanics, Excited state, Density functional theory, Physical and Theoretical Chemistry, Atomic physics, CIENCIAS NATURALES Y EXACTAS, SUM OVER STATES, SERIES TRUNCATION, Basis set
وصف الملف: application/pdf
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المصدر: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: Física Atómica, Molecular y Química, Coupling constant, Spin-Spin Couplig Constant, Electronic correlation, Chemistry, Ciencias Físicas, General Physics and Astronomy, Localized Molecular Orbital, purl.org/becyt/ford/1.3 [https], Localized molecular orbitals, Nmr, purl.org/becyt/ford/1 [https], Coupled cluster, Chemical bond, Non-bonding orbital, Molecular orbital, Density functional theory, Astrophysics::Earth and Planetary Astrophysics, Anomalous Isotope Effect, Physical and Theoretical Chemistry, Atomic physics, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf