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Phys. Chem. Chem. Phys., 2010, 12, 2392
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New insight into N2 adsorption and ion-exchange features of CuMFI with different Si/Al ratios

Atsushi Itadani, Masashi Tanaka, Yasushige Kuroda and Mahiko Nagao

New J. Chem., 2007, 31, 1681
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Advances in theory and their application within the field of zeolite chemistry

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Chem. Soc. Rev., 2015, 44, 7044
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Computational modelling of inorganic solids

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Characterization of Cu-exchanged SSZ-13: a comparative FTIR, UV-Vis, and EPR study with Cu-ZSM-5 and Cu-β with similar Si/Al and Cu/Al ratios

Filippo Giordanino, Peter N. R. Vennestrøm, Lars F. Lundegaard, Frederick N. Stappen, Susanne Mossin, Pablo Beato, Silvia Bordiga and Carlo Lamberti

Dalton Trans., 2013, 42, 12741
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Active sites and mechanism of the direct conversion of methane and carbon dioxide to acetic acid over the zinc-modified H-ZSM-5 zeolite

Peng Zhang, Xuejing Yang, Xiuli Hou, Jianli Mi, Zhizhong Yuan, Jun Huang and Catherine Stampfl

Catal. Sci. Technol., 2019, 9, 6297
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Mechanistic insight into the effect of active site motif structures on direct oxidation of methane to methanol over Cu-ZSM-5

Chengna Dai, Yuchan Zhang, Ning Liu, Gangqiang Yu, Ning Wang, Ruinian Xu and Biaohua Chen

Phys. Chem. Chem. Phys., 2023, 25, 24894
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Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

Angeles Pulido and Petr Nachtigall

Phys. Chem. Chem. Phys., 2009, 11, 1447
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CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA

Michael Fischer, Montserrat Rodríguez Delgado, Carlos Otero Areán and Clara Oliver Duran

Theor Chem Acc, 2015, 134
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Direct Information on Structure and Energetic Features of Cu+−Xe Species Formed in MFI-Type Zeolite at Room Temperature

Hiroe Torigoe, Toshinori Mori, Kazuhiko Fujie, Takahiro Ohkubo, Atsushi Itadani, Kazuma Gotoh, Hiroyuki Ishida, Hiroki Yamashita, Takashi Yumura, Hisayoshi Kobayashi and Yasushige Kuroda

J. Phys. Chem. Lett., 2010, 1, 2642
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Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

Miroslav Rubeš, Lukáš Grajciar, Ota Bludský, Andrew D. Wiersum, Philip L. Llewellyn and Petr Nachtigall

ChemPhysChem, 2012, 13, 488
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Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts

Trunojoyo Anggara, Christopher Paolucci and William F. Schneider

J. Phys. Chem. C, 2016, 120, 27934
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Dual-Copper Catalytic Site Formed in CuMFI Zeolite Makes Effective Activation of Ethane Possible Even at Room Temperature

Atsushi Itadani, Hiroe Torigoe, Takashi Yumura, Takahiro Ohkubo, Hisayoshi Kobayashi and Yasushige Kuroda

J. Phys. Chem. C, 2012, 116, 10680
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Ethene and ethyne molecules interacting with Cu+ sites in zeolites—Quantitative infrared spectroscopic studies

Karolina Anna Tarach, Stanisław Walas, Jerzy Datka and Kinga Góra-Marek

Vibrational Spectroscopy, 2015, 79, 31
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Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations

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J. Am. Chem. Soc., 2007, 129, 11512
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Condition-Dependent Pd Speciation and NO Adsorption in Pd/Zeolites

Keka Mandal, Yuntao Gu, Karl S. Westendorff, Sichi Li, Josh A. Pihl, Lars C. Grabow, William S. Epling and Christopher Paolucci

ACS Catal., 2020, 10, 12801
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Direct methane to methanol stepwise conversion over Cu-oxo species in zeolites – Insights on the Cu-zeolite activation in air or helium from in situ UV-Vis analyses

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NO oxidation: A probe reaction on Cu-SSZ-13

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Computational and Fourier Transform Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on the Zeolites Na-ZSM-5 and K-ZSM-5: Evidence of Dual-Cation Sites

C. Otero Areán, M. Rodríguez Delgado, K. Frolich, R. Bulánek, A. Pulido, G. Fiol Bibiloni and P. Nachtigall

J. Phys. Chem. C, 2008, 112, 4658
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The Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study

Takashi Yumura, Saki Hasegawa, Atsushi Itadani, Hisayoshi Kobayashi and Yasushige Kuroda

Materials, 2010, 3, 2516
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Role of copper and cerium species in Cu/CeZSM catalysts for direct methane to methanol reaction: Insights of structure–activity relationship

Pranay Rajendra Chandewar and Debaprasad Shee

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Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites

Roman Bulanek, Karel Frolich, Pavel Cicmanec, Dana Nachtigallova, Angeles Pulido and Petr Nachtigall

J. Phys. Chem. C, 2011, 115, 13312
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Clarification of copper species over Cu-SAPO-34 catalyst by DRIFTS and DFT study of CO adsorption

Zheng Qu, Ying Li, Shouying Huang, Pengzhen Chen and Xinbin Ma

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Energetic heterogeneity of Cu+-carbonyl complexes in Y zeolites: Kinetics of CO desorption studied by FTIR combined with CO adsorption microcalorimetry

Karel Frolich, Roman Bulanek and Eva Frydova

Microporous and Mesoporous Materials, 2013, 171, 185
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Interaction of CO probe molecules with Cu(+) in MCM-22 zeolite

Karel Frolich, Roman Bulánek and Eva Frýdová

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Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

Florian Göltl and Jürgen Hafner

The Journal of Chemical Physics, 2012, 136
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Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation

Zalfa Nour and Dorothée Berthomieu

Molecular Simulation, 2014, 40, 33
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Spectroscopic Determination of the Site in MFI Zeolite where Cobalt(I) Performs Two-Electron Reduction of O2 at Room Temperature

Akira Oda, Yuki Mamenari, Takahiro Ohkubo and Yasushige Kuroda

J. Phys. Chem. C, 2019, 123, 17842
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Highly effective hydrogen isotope separation through dihydrogen bond on Cu(I)-exchanged zeolites well above liquid nitrogen temperature

Renjin Xiong, Linda Zhang, Peilong Li, Wenhua Luo, Tao Tang, Bingyun Ao, Ge Sang, Changan Chen, Xiayan Yan, Jinfan Chen and Michael Hirscher

Chemical Engineering Journal, 2020, 391, 123485
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Surprising Coordination Chemistry of Cu+Cations in Zeolites: FTIR Study of Adsorption and Coadsorption of CO, NO, N2, and H2O on Cu–ZSM-5

Videlina Zdravkova, Nikola Drenchev, Elena Ivanova, Mihail Mihaylov and Konstantin Hadjiivanov

J. Phys. Chem. C, 2015, 119, 15292
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Thermodynamics of CO probe molecule adsorption on Cu–FER-zeolite comparison of TPD, FTIR, and microcalorimetry results

Pavel Čičmanec, Roman Bulánek and Karel Frolich

J Therm Anal Calorim, 2011, 105, 837
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The quantity of Cu+ ions forming isolated and bridged carbonyl complexes in FER zeolites determined by IR spectroscopy

Karel Frolich, Eva Koudelkova, Eva Frydova and Roman Bulanek

Vibrational Spectroscopy, 2012, 58, 146
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Effects of ZSM-5 Zeolite Confinement on Reaction Intermediates during Dioxygen Activation by Enclosed Dicopper Cations

Takashi Yumura, Mina Takeuchi, Hisayoshi Kobayashi and Yasushige Kuroda

Inorg. Chem., 2009, 48, 508
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