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Start Over Author "Zeyin, Yan" Topic 0104 chemical sciences
4 results on '"Zeyin, Yan"'

1. Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na+/K+-ATPase: A combined 31P NMR study, ab initio calculations and crystallographic analysis

Author

Anne Spasojevic de Biré, Joanna Zakrzewska, Zeyin Yan, Ivanka Holclajtner-Antunović, Nada Bošnjaković-Pavlović, Jean-Michel Gillet, Danica Bajuk-Bogdanović, faculty of physical, université de belgrade, Institute of general and physical chemistry, institut of general and physical chemistry, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), and Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)

Subjects
12-tungstophosphoric acid, Inorganic Crystal Structure Database, ATPase, Protein Data Bank (RCSB PDB), Protonation, 010402 general chemistry, 01 natural sciences, Biochemistry, Inorganic Chemistry, Ab initio quantum chemistry methods, Molecule, Reactivity (chemistry), [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], [PHYS]Physics [physics], P nuclear magnetic resonance, biology, Na+/K+-ATPase, 010405 organic chemistry, Chemistry, Polyoxometalates, Nuclear magnetic resonance spectroscopy, 0104 chemical sciences, Cambridge structural data base analysis, Crystallography, Density functional theory, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], biology.protein
Abstract

International audience; Influence of 12-tungstophosphoric acid (WPA) on conversion of adenosine triphosphate (ATP) to adenosine diphosphate (ADP) in the presence of Na + /K +-ATPase was monitored by 31 P NMR spectroscopy. It was shown that WPA exhibits inhibitory effect on Na + /K +-ATPase activity. In order to study WPA reactivity and inter-molecular interactions between WPA oxygen atoms and different proton donor types (D = O, N, C), we have considered data for WPA based compounds from the Cambridge Structural Database (CSD), the Crystallographic Open Database (COD) and the Inorganic Crystal Structure Database (ICSD). Binding properties of Keggin's anion in biological systems are illustrated using Protein Data Bank (PDB). This work constitutes the first determination of theoretical Bader charges on polyoxotungstate compound via the Atom In Molecule theory. An analysis of electrostatic potential maps at the molecular surface and charge of WPA, resulting from DFT calculations, suggests that the preferred protonation site corresponds to WPA bridging oxygen. These results enlightened WPA chemical reactivity and its potential biological applications such as the inhibition of the ATPase activity.

Published
2017
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2. Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO 3 using magnetic structure factors and magnetic Compton profiles data

Author

Saber Gueddida, Jean-Michel Gillet, Nicolas Claiser, Ariste Bolivard Voufack, Béatrice Gillon, Zeyin Yan, Iurii Kibalin, Mohamed Souhassou, Claude Lecomte, Laboratoire Structures, Propriétés et Modélisation des solides ( SPMS ), CentraleSupélec-Centre National de la Recherche Scientifique ( CNRS ), Cristallographie, Résonance Magnétique et Modélisations ( CRM2 ), Centre National de la Recherche Scientifique ( CNRS ) -Université de Lorraine ( UL ), Laboratoire Léon Brillouin ( LLB - UMR 12 ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Léon Brillouin (LLB - UMR 12), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, LLB - Nouvelles frontières dans les matériaux quantiques (NFMQ), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)

Subjects
Physics, Density matrix, Electron density, education.field_of_study, [ PHYS ] Physics [physics], Magnetic structure, Population, [ PHYS.COND.CM-MS ] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], General Physics and Astronomy, Basis function, Electron, 010403 inorganic & nuclear chemistry, 01 natural sciences, 0104 chemical sciences, Computational physics, Matrix (mathematics), 0103 physical sciences, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Physical and Theoretical Chemistry, 010306 general physics, education, [ PHYS.COND ] Physics [physics]/Condensed Matter [cond-mat], Spin-½
Abstract

International audience; In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO3 crystal along the Ti–O1–Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

Published
2018
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3. Development of a joint refinement model for the spin-resolved one-electron reduced density matrix using different data sets

Author

Jean Michel Gillet, Saber Gueddida, Zeyin Yan, Laboratoire Structures, Propriétés et Modélisation des solides ( SPMS ), CentraleSupélec-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), and Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS)

Subjects
Diagonal, Population, [ PHYS.COND.CM-MS ] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Basis function, 010403 inorganic & nuclear chemistry, 01 natural sciences, Biochemistry, Inorganic Chemistry, Matrix (mathematics), Atomic orbital, Structural Biology, 0103 physical sciences, General Materials Science, Statistical physics, Physical and Theoretical Chemistry, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], 010306 general physics, education, Spin-½, Physics, [PHYS]Physics [physics], education.field_of_study, [ PHYS ] Physics [physics], Basis (linear algebra), Magnetic structure, Condensed Matter Physics, 0104 chemical sciences, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], [ PHYS.COND ] Physics [physics]/Condensed Matter [cond-mat]
Abstract

International audience; The paper describes a joint refinement model of the spin-resolved one-electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo-data. In particular, magnetic Compton profiles have a strong effect not only on the off-diagonal elements of the spin-resolved one-electron reduced density matrix but also on its diagonal elements.

Published
2018
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4. When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical

Author

Mohamed Souhassou, Alessandro Genoni, Claude Lecomte, Béatrice Gillon, Sébastien Pillet, Jean Michel Gillet, Nicolas Claiser, Ariste Bolivard Voufack, Yves Pontillon, Zeyin Yan, Marco Marazzi, Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Laboratoire Léon Brillouin (LLB - UMR 12), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Centre National de la Recherche Scientifique (CNRS), Structure et Réactivité des Systèmes Moléculaires Complexes (SRSMC), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)

Subjects
Diffraction, Electron density, Nitroxide mediated radical polymerization, Field (physics), Chemistry, Neutron diffraction, Metals and Alloys, Charge density, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 7. Clean energy, 01 natural sciences, Molecular physics, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Crystallography, Materials Chemistry, [CHIM.CRIS]Chemical Sciences/Cristallography, Density functional theory, 0210 nano-technology, Spin-½
Abstract

International audience; Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitro­nyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

Published
2017
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