Search Results - "Yan, Zeyin"

Accelerating reliable multiscale quantum refinement of protein–drug systems enabled by machine learning by Yan, Zeyin, Wei, Dacong, Li, Xin, Chung, Lung Wa

“…Biomacromolecule structures are essential for drug development and biocatalysis. Quantum refinement (QR) methods, which employ reliable quantum mechanics (QM)…”
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Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets by Gueddida, Saber, Yan, Zeyin, Gillet, Jean-Michel

“…The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and…”
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Structure-property relationships of photofunctional diiridium(II) complexes with tetracationic charge and an unsupported Ir–Ir bond by Zheng, Fangrui, Yang, Yuhong, Wu, Siye, Zhao, Shunan, Zhu, Yifan, Su, Huimin, Dai, Jun-Feng, Yan, Zeyin, Chung, Lung Wa, Wong, Keith Man-Chung

“…In contrast to the extensively studied dirhodium(II) complexes and iridium(III) complexes, neutral or dicationic dinuclear iridium(II) complexes with an…”
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Spin resolved electron density study of YTiO3 in its ferromagnetic phase: signature of orbital ordering by Voufack, Ariste Bolivard, Kibalin, Iurii, Zeyin Yan, Claiser, Nicolas, Saber Gueddida, Gillon, Béatrice, Porcher, Florence, Gukasov, Arsen, Sugimoto, Kunishisa, Lecomte, Claude, Dahaoui, Slimane, Gillet, Jean-Michel, Souhassou, Mohamed

“…The present work reports on the charge and spin density modelling of YTiO3 in its ferromagnetic state (TC = 27 K). Accurate polarized neutron diffraction and…”
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Multiscale Quantum Refinement Approaches for Metalloproteins by Yan, Zeyin, Li, Xin, Chung, Lung Wa

“…Biomolecules with metal ion(s) (e.g., metalloproteins) play many important biological roles. However, accurate structural determination of metalloproteins,…”
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Quantum Tunneling in Reactions Modulated by External Electric Fields: Reactivity and Selectivity by Ma, Zhifeng, Yan, Zeyin, Li, Xin, Chung, Lung Wa

“…Quantum tunneling and external electric fields (EEFs) can promote some reactions. However, the synergetic effect of an EEF on a tunneling-involving reaction…”
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Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na + /K + -ATPase: A combined 31 P NMR study, ab initio calculations and crystallographic analysis by Bošnjaković-Pavlović, Nada, Bajuk-Bogdanović, Danica, Zakrzewska, Joanna, Yan, Zeyin, Holclajtner-Antunović, Ivanka, Gillet, Jean-Michel, Spasojević-de Biré, Anne

“…Influence of 12-tungstophosphoric acid (WPA) on conversion of adenosine triphosphate (ATP) to adenosine diphosphate (ADP) in the presence of Na /K -ATPase was…”
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Possible quantum crystallography solutions for N -representable one-electron reduced-density matrices reconstruction by Gillet, Jean-Michel, Gueddida, Saber, de Bruyne, Benjamin, Yan, Zeyin, Kibalin, Iuri, Souhassou, Mohamed, Claiser, Nicolas, Lecomte, Claude, Cortona, Pietro, Gillon, Beatrice

“…Abstract only…”
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Joint refinement of spin and charge densities of organic radicals by Souhassou, Mohamed, Voufack, Ariste Bolivard, Claiser, Nicolas, Lecomte, Claude, Gillon, Béatrice, Yan, Zeyin, Gillet, Jean-Michel, Marazzi, Marco, Genoni, Alessandro

“…Abstract only…”
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Reactivity of 12-tungstophosphoric acid and its inhibitor potency toward Na+/K+-ATPase: A combined 31P NMR study, ab initio calculations and crystallographic analysis by Bošnjaković-Pavlović, Nada, Bajuk-Bogdanović, Danica, Zakrzewska, Joanna, Yan, Zeyin, Holclajtner-Antunović, Ivanka, Gillet, Jean-Michel, Spasojević-de Biré, Anne

“…Influence of 12-tungstophosphoric acid (WPA) on conversion of adenosine triphosphate (ATP) to adenosine diphosphate (ADP) in the presence of Na+/K+-ATPase was…”
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YTiO 3 charge densities: comparison of synchrotron and laboratory diffraction data by Claiser, Nicolas, Voufack, Ariste Bolivard, Souhassou, Mohamed, Wenger, Emmanuel, Dahaoui, Slimane, Yan, Zeyin, Gillet, Jean-Michel, Sugimoto, Kunihisa, Ito, Masahisa, Ott, Holger

“…Abstract only…”
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Spin resolved electron density study of YTi[O.sub.3] in its ferromagnetic phase: signature of orbital ordering by Voufack, Ariste Bolivard, Kibalin, Iurii, Yan, Zeyin, Claiser, Nicolas, Gueddida, Saber, Gillon, Beatrice, Porcher, Florence, Gukasov, Arsen, Sugimoto, Kunishisa, Lecomte, Claude, Dahaoui, Slimane, Gillet, Jean-Michel, Souhassou, Mohamed

“…The present work reports on the charge and spin density modelling of YTi[O.sub.3] in its ferromagnetic state ([T.sub.C] = 27 K). Accurate polarized neutron…”
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Spin resolved electron density study of YTiO 3 in its ferromagnetic phase: signature of orbital ordering by Voufack, Ariste Bolivard, Kibalin, Iurii, Yan, Zeyin, Claiser, Nicolas, Gueddida, Saber, Gillon, Béatrice, Porcher, Florence, Gukasov, Arsen, Sugimoto, Kunishisa, Lecomte, Claude, Dahaoui, Slimane, Gillet, Jean-Michel, Souhassou, Mohamed

“…The present work reports on the charge and spin density modelling of YTiO 3 in its ferromagnetic state ( T C = 27 K). Accurate polarized neutron diffraction…”
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When combined X‐ray and polarized neutron diffraction data challenge high‐level calculations: spin‐resolved electron density of an organic radical by Voufack, Ariste Bolivard, Claiser, Nicolas, Lecomte, Claude, Pillet, Sébastien, Pontillon, Yves, Gillon, Béatrice, Yan, Zeyin, Gillet, Jean-Michel, Marazzi, Marco, Genoni, Alessandro, Souhassou, Mohamed

“…Joint refinement of X‐ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions…”
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Probability densities in different spaces: when multipolar-atom model is just not enough by Gillet, Jean-Michel, Yan, Zeyin, Kibalin, Iurii, Voufack, Bolivard, Claiser, Nicolas, Deutsch, Maxime, Gillon, Beatrice, Lecomte, Claude, Cortona, Pietro, Genoni, Alessandro, Sakurai, Yoshiharu, Itou, Masayoshi, Itoh, Masahisa, Brancewicz, Marek, Tsuji, Naruki, Gukasov, Arsen, Porcher, Florence, Souhassou, Mohamed

“…Abstract only…”
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Spin, charge and momentum densities of YTiO 3 perovskyte by Souhassou, Mohamed, Bolivard, Voufack, Claiser, Nicolas, Deutsch, Maxime, Lacomte, Claude, Gillet, Jean Michel, Cortona, Pietro, Yan, Zeyin, Kibalin, Iurii, Gillon, Béatrice, Porcher, Florence, Gukasov, Arsen, Sakurai, Yoshiharu, Itou, Masayoshi, Itoh, Masahisa

“…Abstract only…”
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