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New insight into the interaction between divacancy and H/He impurity in Ti3AlC2 using first-principles studies Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-08-05 Zhaocang Meng; Canglong Wang; Jitao Liu; Yinlong Wang; Xiaolu Zhu; Lei Yang; Liang Huang
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Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-08-05 Puja Adhikari; Neng Li; Matthew Shin; Nicole F. Steinmetz; Reidun Twarock; Rudolf Podgornik; Wai-Yim Ching
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A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-29 Jonathan Bogaerts; Filip Desmet; Roy Aerts; Patrick Bultinck; Wouter Herrebout; Christian Johannessen
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Correction: Citrate combustion synthesized Al-doped CaCu3Ti4O12 quadruple perovskite: synthesis, characterization and multifunctional properties Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-24 Kamalesh Pal; Arka Dey; Rajkumar Jana; Partha P. Ray; Parthasarathi Bera; Lalit Kumar; Tapas Kumar Mandal; Paritosh Mohanty; Md. Motin Seikh; Arup Gayen
Correction for ‘Citrate combustion synthesized Al-doped CaCu3Ti4O12 quadruple perovskite: synthesis, characterization and multifunctional properties’ by Kamalesh Pal et al., Phys. Chem. Chem. Phys., 2020, 22, 3499–3511, DOI: 10.1039/C9CP05005A.
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Size-dependent interaction of plasma with anatase TiO2 nanoparticles Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-24 Saeid Asgharizadeh; Sirous Khorram; Masoud Lazemi; Alireza Hosseinzadeh; Marc Malfois
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Sequential growth of iridium cluster anions based on simple cubic packing Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-23 Kiichirou Koyasu; Ryohei Tomihara; Toshiaki Nagata; Jenna W. J. Wu; Motoyoshi Nakano; Keijiro Ohshimo; Fuminori Misaizu; Tatsuya Tsukuda
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Ground state of the Fe(II)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-21 Andrej Antalík; Dana Nachtigallová; Rabindranath Lo; Mikuláš Matoušek; Jakub Lang; Örs Legeza; Jiří Pittner; Pavel Hobza; Libor Veis
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Ultrafast dynamics of exciton formation and decay in two-dimensional tungsten disulfide (2D-WS2) monolayers Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-20 Zeynep Ezgi Eroglu; Olivia Comegys; Leo S. Quintanar; Nurul Azam; Salah Elafandi; Masoud Mahjouri-Samani; Abdelaziz Boulesbaa
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The specific features of phononic and magnetic subsystems of type-VII clathrate EuNi2P4 Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-16 V. V. Novikov; S. L. Bud’ko; A. V. Matovnikov; N. V. Mitroshenkov; K. S. Pilipenko; N. A. Konoplin; I. V. Plokhikh; A. Pfitzner; A. V. Shevelkov
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Structures of self-assembled n-alkanethiols on gold by reflection high-energy electron diffraction Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-16 Mithun Ghosh; Ding-Shyue Yang
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Structural effects of alkali-metals on the B12 skeleton Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-16 Gerardo Hernández-Juárez; Estefanía Ravell; Jessica Arcudia; Ximena Zarate; Zhong-hua Cui; Gabriel Merino; Jorge Barroso
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Intrinsic ultra-wide completely spin-polarized state realized in a new CrO2 monolayer Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-14 Xiaohui Deng; Zhenyu Li
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Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-14 Junyi Gong; Jacky W. Y. Lam; Ben Zhong Tang
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Thermal dissociation of anthracene photodimers in the condensed state: kinetic evaluation and complex phase behaviour Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-14 Joost Brancart; Jonas Van Damme; Filip Du Prez; Guy Van Assche
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A simulation study of the low temperature phase diagram of the methane monolayer on graphite: a test of potential energy functions Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-14 Han Zhang; Shiliang (Johnathan) Tan; Luisa Prasetyo; D. D. Do; D. Nicholson
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On the mechanism of predominant urea formation from thermal degradation of CO2-loaded aqueous ethylenediamine Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-13 Bohak Yoon; Gyeong S. Hwang
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Magnetism and spin exchange coupling in strained monolayer CrOCl Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-13 Xiaomei Qing; Hua Li; Chonggui Zhong; Pengxia Zhou; Zhengchao Dong; Junming Liu
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Influence of local microenvironment on the double hydrogen transfer in porphycene Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-13 Piotr Kasprzycki; Przemysław Kopycki; Arkadiusz Listkowski; Aleksander Gorski; Czesław Radzewicz; David J. S. Birch; Jacek Waluk; Piotr Fita
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New insights into the radiolytic stability of metal(IV) phosphonate hybrid adsorbent materials Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-11 Vittorio Luca; Jessica Veliscek-Carolan
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A DFT study for CO2 hydrogenation on W(111) and Ni-doped W(111) surfaces Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-10 Minhua Zhang; Song Yin; Yifei Chen
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In search of molecular ions for optical cycling: a difficult road Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 Maxim V. Ivanov; Thomas-C. Jagau; Guo-Zhu Zhu; Eric R. Hudson; Anna I. Krylov
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The unique catalytic role of water in aromatic C–H activation at neutral pH: a combined NMR and DFT study of polyphenolic compounds Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 Aneela Fayaz; Michael G. Siskos; Panayiotis C. Varras; M. Iqbal Choudhary; Atia-tul-Wahab; Gerothanassis P. Ioannis
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Colloidal particle deposition on microchannel walls, for attractive and repulsive surface potentials Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 Tatiana Porto Santos; Rosiane Lopes Cunha; Patrick Tabeling; Cesare M. Cejas
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Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC–FEG method Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 Idney Brandão; Tertius L. Fonseca; Herbert C. Georg; Marcos A. Castro; Renato B. Pontes
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PtSe2/SiH van der Waals type-II heterostructure: a high efficiency photocatalyst for water splitting Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 Shuaicheng Han; Yuee Li; Zhong Wang
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Structural properties of possible interstellar valence anions of the series HCnN− (n = 3, 5, 7, 9) Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 Stanka Jerosimić; Milan Milovanović; David Koprivica; Roland Wester; Franco A. Gianturco
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Polarization-dependent vibrational shifts on dielectric substrates Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-09 C. Yang; W. Wang; A. Nefedov; Y. Wang; T. G. Mayerhöfer; C. Wöll
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Probing the impact of the N3-substituted alkyl chain on the electronic environment of the cation and the anion for 1,3-dialkylimidazolium ionic liquids Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Shuang Men; Yujuan Jin; Peter Licence
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The simulation of NMR data of flexible molecules: sagittamide A as an example for MD simulations with orientational constraints Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Ulrich Sternberg; Pavleta Tzvetkova; Claudia Muhle-Goll
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On the mechanism of soot nucleation. II. E-bridge formation at the PAH bay Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Alexander S. Semenikhin; Anna S. Savchenkova; Ivan V. Chechet; Sergey G. Matveev; Michael Frenklach; Alexander M. Mebel
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Ionic self-diffusion and the glass transition anomaly in aluminosilicates Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Achraf Atila; Said Ouaskit; Abdellatif Hasnaoui
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Understanding alcohol aggregates and the water hydrogen bond network towards miscibility in alcohol solutions: graph theoretical analysis Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Seungeui Choi; Saravanan Parameswaran; Jun-Ho Choi
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Two-dimensional CaFCl: ultra-wide bandgap, strong interlayer quantum confinement, and n-type doping Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Xiao-Juan Ye; Zhen-Xue Zhu; Lan Meng; Chun-Sheng Liu
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Electrically precise control of the spin polarization of electronic transport at the single-molecule level Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-08 Yan-Dong Guo; Jin-Jie Wang; Hong-Li Zeng; Yu-Rong Yang; Xin-Xin Xu; Xiao-Hong Yan
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Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-07 Kuntal Chatterjee; Otto Dopfer
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Advancing predictions of protein stability in the solid state Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-07 Maarten Batens; Talia A. Shmool; Jan Massant; J. Axel Zeitler; Guy Van den Mooter
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Photoluminescence spectral broadening, chirality transfer and amplification of chiral perovskite materials (R-X-p-mBZA)2PbBr4 (X = H, F, Cl, Br) regulated by van der Waals and halogen atoms interactions Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-07 Chenyang Zhou; Ya Chu; Linlin Ma; Yingqian Zhong; Chao Wang; Yalan Liu; Haoyue Zhang; Beibei Wang; Xia Feng; Xi Yu; Xiaotao Zhang; Yan Sun; Xiaozeng Li; Guangjiu Zhao
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The structural elucidation of aqueous H3BO3 solutions by DFT and neutron scattering studies Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-07 Yongquan Zhou; Toshio Yamaguchi; Wenqian Zhang; Kazutaka Ikeda; Koji Yoshida; Fayan Zhu; Hongyan Liu
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Study of persistent luminescence and thermoluminescence in SrSi2N2O2:Eu2+,M3+ (M = Ce, Dy, and Nd) Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-06 Natalia Majewska; Tadeusz Leśniewski; Sebastian Mahlik; Marek Grinberg; Alicja Chruścińska; Daniel Michalik; Małgorzata Sopicka-Lizer
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Strain modulated ferromagnetic phase transitions in monolayer FeCl2 through exchange competitions: the first-principle and Monte Carlo simulations Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-03 Ya Yang; Peiyin Guo; Yongsong Luo
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Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-02 Lúcio Renan Vieira; Sandro Francisco de Brito; Mateus Rodrigues Barbosa; Thiago Oliveira Lopes; Daniel Francisco Scalabrini Machado; Heibbe Cristhian B. de Oliveira
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Sulfur doped Li1.3Al0.3Ti1.7(PO4)3 solid electrolytes with enhanced ionic conductivity and a reduced activation energy barrier Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-02 Abdulkadir Kızılaslan; Mine Kırkbınar; Tugrul Cetinkaya; Hatem Akbulut
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Characterization of the simplest sulfenyl thiocyanate: isomers, spectroscopy and implications of astrophysical and biological relevance Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-06-29 Aicha Benabdelkrim; Ala Eddine Tourchi; Dalila Hammoutène; Saida Ben Yaghlane; Hassan H. Abdallah; Roberto Linguerri; Majdi Hochlaf
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Optical-electrical-thermal optimization of plasmon-enhanced perovskite solar cells Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-06-25 Hao Ren; Xingang Ren; Kaikun Niu; Siliang Wang; Zhixiang Huang; Xianliang Wu
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Ultrafast dynamics in LMCT and intraconfigurational excited states in hexahaloiridates(IV), models for heavy transition metal complexes and building blocks of quantum correlated materials Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-06-22 Darya S. Budkina; Firew T. Gemeda; Sergey M. Matveev; Alexander N. Tarnovsky
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Non-adiabatic quantum dynamics of the electronic quenching OH(A2Σ+) + Kr Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-06-18 Pablo Gamallo; Alexandre Zanchet; F. Javier Aoiz; Carlo Petrongolo
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Influence of stepwise oxidation on the structure, stability, and properties of planar pentacoordinate carbon species CAl5. Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-06-08 Rui Sun,Xue-Feng Zhao,Bo Jin,Bin Huo,Jian-Hong Bian,Xiao-Ling Guan,Caixia Yuan,Yan-Bo Wu
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Benchmarking a new segmented K-band chirped-pulse microwave spectrometer and its application to the conformationally rich amino alcohol isoleucinol. Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-06-01 Mariyam Fatima,Cristóbal Pérez,Benjamin E Arenas,Melanie Schnell,Amanda L Steber
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Extending the vibrational lifetime of azides with heavy atoms Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-08-04 Farzaneh Chalyavi; Andrew J. Schmitz; Natalie R. Fetto; Matthew J. Tucker; Scott H. Brewer; Edward E. Fenlon
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Kinetic modeling of methyl pentanoate pyrolysis based on ab initio calculations Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-30 Yanlei Shang; Hongbo Ning; Jinchun Shi; Sheng-Nian Luo
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Photodissociation of iso-propoxy (i-C3H7O) radical at 248 nm Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-27 Erin N. Sullivan; Steven Saric; Daniel M. Neumark
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Strain-driven half-metallicity in a ferri-magnetic Mott-insulator Lu2NiIrO6: a first-principles perspective Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-20 Safdar Nazir
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Conformational analysis and molecular dynamics of glass-forming aromatic thiacrown ethers Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-17 Hubert Hellwig; Andrzej Nowok; Jan Grzegorz Małecki; Piotr Kuś; Agnieszka Jędrzejowska; Katarzyna Grzybowska; Sebastian Pawlus
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Mechanistic studies of atomic layer deposition on oxidation catalysts – AlOx and POx deposition Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-15 Kristian Knemeyer; Mar Piernavieja Hermida; Piyush Ingale; Johannes Schmidt; Jutta Kröhnert; Raoul Naumann d’Alnoncourt; Matthias Driess; Frank Rosowski
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Adsorption energy scaling relation on bimetallic magnetic surfaces: role of surface magnetic moments Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-15 Swetarekha Ram; Seung-Cheol Lee; Satadeep Bhattacharjee
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Extending scaled-interaction adaptive-partitioning QM/MM to covalently bonded systems Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-10 Zeng-hui Yang
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Decomposing anharmonicity and mode-coupling from matrix effects in the IR spectra of matrix-isolated carbon dioxide and methane Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-08-03 Dennis F. Dinu; Maren Podewitz; Hinrich Grothe; Thomas Loerting; Klaus R. Liedl
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Length-scales of dynamic heterogeneity in a driven binary colloid Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-08-03 Suman Dutta; J. Chakrabarti
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Light and electric field induced unusual large-scale charge separation in hybrid semiconductor objects Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-28 Ambrose A. Melvin; Eric Lebraud; Patrick Garrigue; Alexander Kuhn
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A coil-to-globule transition capable coarse-grained model for poly(N-isopropylacrylamide) Phys. Chem. Chem. Phys. (IF 3.43) Pub Date : 2020-07-24 H. A. Pérez-Ramírez; G. Odriozola
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