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Nonadiabatic ab initio chemical reaction dynamics for the photoisomerization reaction of 3,5-dimethylisoxazole via the S1 electronic state Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-20 Mizuki Kimura, Shinkoh Nanbu
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The structural and functional impacts of rationally designed cyclic peptides on self-assembly-mediated functionality Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-18 Taichi Kurita, Keiji Numata
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Coverage-dependent stability of RuxSiy on Ru(0001): a comparative DFT and XPS study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-16 Jonathon Cottom, Stefan van Vliet, Jörg Meyer, Roland Bliem, Emilia Olsson
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Early-stage oxidation and subsequent damage of the used nuclear fuel extractant TODGA; electron pulse radiolysis and theoretical insights Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-14 Rupali G. Deokar, Andrew R. Cook
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Insights into the electronic structure of non-steroidal anti-inflammatory drugs: soft X-ray study of fenoprofen, ketoprofen and methyl salicylate in the gas phase Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-14 Hanan Sa’adeh, Assimo Maris, Kevin C. Prince, Oksana Plekan, Cesare Grazioli, Marcello Coreno, Robert Richter
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Finite-field Cholesky decomposed coupled-cluster techniques (ff-CD-CC): theory and application to pressure broadening of Mg by a He atmosphere and a strong magnetic field Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-14 Simon Blaschke, Marios-Petros Kitsaras, Stella Stopkowicz
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Engineering highly efficient porphyrin sensitizers through metal, ligand and bridge modification: a DFT study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-14 Hemjot Kaur, Neetu Goel
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Nanoscopic spontaneous poration as a precursor to protein-based transport in early protocells Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-14 Tai-You Chu, Chia-Hsuan Lee, Minh Thuy Vo, Ian Liau
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Size effects in chemistry & physics of atomic & molecular clusters, nanoparticles & nanostructures Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-13 André Fielicke, Sandra M. Lang, Thorsten M. Bernhardt
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Elucidating the molecular mechanism of noncompetitive inhibition of acetylcholinesterase by an antidiabetic drug chlorpropamide: identification of new allosteric sites Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-13 Abhinandan Das, Krishnendu Sinha, Suman Chakrabarty
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Significant reduction of lattice thermal conductivity observed in CuInTe2–CuAlTe2 solid-solution alloys Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-13 Seungchan Seon, BeomSoo Kim, Okmin Park, Hyungyu Cho, Sang-il Kim
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First principles study of photocatalytic activity in ZnO-Janus van der Waals heterostructures Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-13 Tahir Wahab, Antonio Cammarata, Tomas Polcar
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A composite of pineapple leaf-derived porous carbon integrated with ZnCo-MOF for high-performance supercapacitors Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-12 Xiaoxiao Ma, Yunfan Bai, Shuangli Chen, Zhixian He, Pingping Wu, Yabing Qi, Sijing Zhang
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Structure and dynamics of aqueous VOSO4 solutions in conventional flow through cell design: a molecular dynamics simulation study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-12 Anwesa Karmakar
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Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-07 Eline Desmedt, Michiel Jacobs, Mercedes Alonso, Freija De Vleeschouwer
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Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-11 Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
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High Chern number quantum anomalous Hall effect in monolayer Co3X3SSe (X = Sn, Pb) kagomes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-11 Xiang Yin, Li Deng, Fei Wang, Yanzhao Wu, Junwei Tong, Xianmin Zhang
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Identifying winner-takes-all emergence in random nanowire networks: an inverse problem Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-12 F. R. Duarte, S. Mukim, M. S. Ferreira, C. G. Rocha
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Extraction mechanism of phenolic compounds by a choline chloride/glycerol solvent: DFT and molecular dynamics studies Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-12 Lan Yi, Jinwen Wang, Jixing Liu, Hao Luo, Xiaoqin Wu, Wen-Ying Li
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Uniaxial tensile strain impact on 1T-NbS2 monolayers as cathode material for lithium–sulfur batteries Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-12 Shanling Ren, Xiaocong Tan, Xin Huang, Zhihong Yang, Yunhui Wang
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An annealing approach to form a nanotube from graphdiyne ribbon: a theoretical prediction Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-12 Bo Song, Kun Cai, Jiao Shi, Qing-Hua Qin
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Intermolecular hydrogen bonding delineates the stability of non-canonical adenine base pairs: a first-principles study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-11 Nicholas Adu-Effah, Nabanita Saikia
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Electronic relaxation pathways in thio-acridone and thio-coumarin: two heavy-atom-free photosensitizers absorbing visible light Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-11 Chris Acquah, Sean Hoehn, Sarah Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-Hernández
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Theoretical insights into the vibrational spectra and chemical bonding of Ln(III) complexes with a tripodal N4O3 ligand along the lanthanide series Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-11 Francielle C. Machado, Mateus Quintano, Carlos V. Santos-Jr, Albano N. Carneiro Neto, Elfi Kraka, Ricardo L. Longo, Renaldo T. Moura Jr.
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A comprehensive guide for accurate conformational energies of microsolvated Li+ clusters with organic carbonates Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-11 Arseniy A. Otlyotov, Andrey D. Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury Minenkov
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Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-08 Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
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Effects of oxide platforms on the dynamics and reduction characteristics of hydrogen spillover Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Kazuki Shun, Akihito Fujimoto, Kohsuke Mori, Hiromi Yamashita
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Unveiling distinct bonding patterns in noble gas hydrides via interference energy analysis Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-04 Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe Fantuzzi
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Direct capture of the alanine ghost in alanine-doped triglycine sulfate crystals Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-07 Yukana Terasawa, Toshimichi Shibue, Toru Asahi
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Density scaling and isodynes in glycerol–water mixtures Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-08 David B. Noirat, Bernhard Frick, Bo Jakobsen, Markus Appel, Kristine Niss
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The decisive role of Au in CO diffusion on Pt surfaces: a DFT study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-08 Ana Lucía Reviglio, Paula S. Cappellari, German J. Soldano, Marcelo M. Mariscal, Gabriel A. Planes
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Effects of surface oxygen vacancy on CO2 adsorption and its activation towards C2H4 using metal (Cu, Pd, CuPd) cluster-loaded TiO2 catalysts: a first principles study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-08 Sajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye Li
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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-04 Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
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Molten salt synthesized Tb3+, Pr3+ or Dy3+ single doped CaTa4O11 with persistent luminescence Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-07 Yuhan Fan, Yongze Cao, Meiling Li, Sai Xu, Yichao Wang, Xizhen Zhang, Jinsu Zhang, Baojiu Chen
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Optimization of preparation conditions and design of device configurations for Cu3AsS4 solar cells: a combined study of first-principles calculations and SCAPS-1D device simulations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-07 Yi Huang, Changqing Lin, Yang Xue, Binyuan Huang, Dan Huang
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Correction: Impact of lanthanide ion complexation and temperature on the chemical reactivity of N,N,N′,N′-tetraoctyl diglycolamide (TODGA) with the dodecane radical cation Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Gregory P. Horne, Cristian Celis-Barros, Jacy K. Conrad, Travis S. Grimes, Jeffrey R. McLachlan, Brian M. Rotermund, Andrew R. Cook, Stephen P. Mezyk
Correction for ‘Impact of lanthanide ion complexation and temperature on the chemical reactivity of N,N,N′,N′-tetraoctyl diglycolamide (TODGA) with the dodecane radical cation’ by Gregory P. Horne et al., Phys. Chem. Chem. Phys., 2023, 25, 16404–16413, https://doi.org/10.1039/D3CP01119D.
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I2BODIPY as a new photoswitchable spin label for light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Arnau Bertran, Susanna Ciuti, Daniele Panariti, Ciarán J. Rogers, Haiqing Wang, Jianzhang Zhao, Christiane R. Timmel, Marina Gobbo, Antonio Barbon, Marilena Di Valentin, Alice M. Bowen
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Insights into the photoswitch based on 5-deazaFMN and LOV2 from Avena sativa: a combined absorption and NMR spectroscopy study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Sabrina Panter, Jakob Wörner, Jing Chen, Boris Illarionov, Adelbert Bacher, Markus Fischer, Stefan Weber
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Capturing ultrafast energy flow of a heme protein in crowded milieu Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Shubhangi Majumdar, Ambika Prasad Kar, Jaydeep Basu, Pramit K. Chowdhury
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Fourier-transform microwave spectroscopy of the ClCO radical Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Chin-Hua Chang, Chen-Hand Tsai, Yasuki Endo
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Structure searching and phase relationships in MnN up to 50 GPa: a DFT study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Nursultan E. Sagatov, Aitolkyn S. Omarkhan, Assyl-Dastan B. Bazarbek, Abdirash T. Akilbekov, Dinara N. Sagatova
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Substituent effects on the photophysics of the kaede chromophore Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Anam Fatima, Giovanni Bressan, Eleanor K. Ashworth, Philip C. B. Page, James N. Bull, Stephen R. Meech
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Synergizing between interband and intraband defect states in prolonging the charge carrier lifetime of InSe/SiH heterojunctions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-06 Qi Zhao, Jinlu He
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Structure of Bi2Rh3Se2 above and below charge density wave transition determined by Bi Lα and Lγ X-ray fluorescence holography Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Zhiyan Zhang, Ritsuko Eguchi, Halubai Sekhar, Koji Kimura, Naohisa Happo, Yuki Yamamoto, Masaki Utsumi, Hidenori Goto, Koichi Hayashi, Yoshihiro Kubozono
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The impact of side-chain fluorination on proton-bound phenylalanine dimers: a cryogenic infrared spectroscopic study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Marc Safferthal, Kim Greis, Rayoon Chang, Chun-Wei Chang, Waldemar Hoffmann, Gerard Meijer, Gert von Helden, Kevin Pagel
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Magnetic stability, Fermi surface topology, and spin-correlated dielectric response in monolayer 1T-CrTe2 Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Ahmed Elrashidy, Jia-An Yan
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Threshold photoelectron spectroscopy of organosulfur radicals Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Emil Karaev, Marius Gerlach, Dorothee Schaffner, Sarah E. Dutton, Maggie D. Phillips, Patrick Hemberger, AnGayle K. Vasiliou, Ingo Fischer
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Polarization-resolved resonant Raman excitation of surface and bulk electronic bands and phonons in MBE-grown topological insulator thin films Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 N. Kumar, D. V. Ishchenko, I. A. Milekhin, P. A. Yunin, E. D. Kyrova, A. V. Korsakov, O. E. Tereshchenko
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Particle swarm optimization for a variational quantum eigensolver Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Hao Mei, Jianyu Zhao, Qing-Song Li, Zhao-Yun Chen, Jing-Jing Zhang, Qingchun Wang, Yu-Chun Wu, Guo-Ping Guo
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Improved perovskite crystallization by antisolvent engineering in tin-perovskite photovoltaics Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Xin Zhang, Yu Liu, Xinyao Chen, Chunqian Zhang, Jigang Wang, Jin Cheng, Junming Li
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Data-driven molecular dynamics simulation of water isotope separation using a catalytically active ultrathin membrane Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-05 Jinu Jeong, Chenxing Liang, Narayana R. Aluru
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A molecular dynamics simulation study of thermal conductivity of plumbene Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-10-31 Rafat Mohammadi, Behrad Karimi, John Kieffer, Daniel Hashemi
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Radiolytic degradation of selective actinide extractants from the bis-1,2,4-triazine family in cyclohexanone solutions Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-04 Adrian Sulich, Jan Grodkowski, Krzysztof Bobrowski
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Quantum effects in CH activation with [Cu2O2]2+ complexes Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-04 Selin Bac, Shaama Mallikarjun Sharada
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Ballistic transport in sub-10 nm monolayer InAs transistors for high-performance applications Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-04 Tianruo Xie, Yuliang Mao
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Solvent-dependent ultrafast deactivation processes with phenylpropyl indigo derivatives: a step forward in the understanding of indigo decay mechanisms Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-01 Daniela Pinheiro, Carla Cunha, Marta Pineiro, Adelino M. Galvão, J. Sérgio Seixas de Melo
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Understanding the infrared spectrum of the protic ionic liquid [DEMA][TfO] by atomistic simulations Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-10-28 Federico Parisi, Yingzhen Chen, Klaus Wippermann, Carsten Korte, Piotr M. Kowalski, Michael Eikerling, Christian Rodenbücher
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Thermoelectric behavior of (Ba0.2Sr0.2Ca0.2La0.2Na0.2)CoO3 high entropy cobaltate-based perovskite Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-02 Tathagata Bhattacharya, Ritwik Banerjee, Tanmoy Maiti
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Correction: Spin-dependent Seebeck effect in zigzag-edge antimonene nanoribbons Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-01 Liyan Lin, Yue Jiang, Xinyi Gao, Yandong Guo, Hongli Zeng, Xiaohong Yan
Correction for ‘Spin-dependent Seebeck effect in zigzag-edge antimonene nanoribbons’ by Liyan Lin et al., Phys. Chem. Chem. Phys., 2024, 26, 25599–25606, https://doi.org/10.1039/D4CP02713B.
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Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study Phys. Chem. Chem. Phys. (IF 2.9) Pub Date : 2024-11-01 Paulo Roberto Garcês Gonçalves, Heitor Avelino De Abreu, Luciano Andrey Montoro, Gabriela Cordeiro Silva, Angela de Mello Ferreira, Hélio Anderson Duarte
更新日期：2024-11-12
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