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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 17: 58th Sanibel Symposium Proceedings
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58th Sanibel Symposium

Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts

Kohei TadaResearch Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, JapanCorrespondence[email protected]
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Hiroaki KogaElements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Nishikyo, JapanView further author information
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Yoshinori AtoDepartment of Chemistry, Graduate School of Science, Osaka University, Toyonaka, JapanView further author information
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Akihide HayashiDepartment of Chemistry, Graduate School of Science, Osaka University, Toyonaka, JapanView further author information
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Mitsutaka OkumuraElements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Nishikyo, Japan;Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, JapanView further author information
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Shingo TanakaResearch Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, JapanView further author information
Pages 2251-2259 | Received 27 Apr 2018, Accepted 20 Aug 2018, Published online: 16 Sep 2018

Citations (22)

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Wenyuan Xu, Siqi Liu, Junjie Fan, Yu Xu, Jiaxi Peng, Rong Bin Zhang, Xi Chen & Zhili Fang. (2024) Mechanism of disproportionation of methylchlorosilanes by ZSM-5(3T)@MIL-53(Al) core–shell catalyst. Molecular Physics 122:6.
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Kohei Tada, Akihide Hayashi, Tomohiro Maruyama, Hiroaki Koga, Shusuke Yamanaka, Mitsutaka Okumura & Shingo Tanaka. (2021) Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems. Molecular Physics 119:13.
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Articles from other publishers (20)

Muhammad Isa Khan, Muhammad Hassan, Abdul Majid, Muhammad Shakil & Muhammad Rafique. (2023) DFT perspective of gas sensing properties of Fe-decorated monolayer antimonene. Applied Surface Science 616, pages 156520.
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Koji Fujimaru, Kohei Tada, Hiroyuki Ozaki, Mitsutaka Okumura & Shingo Tanaka. (2022) Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface. Surfaces and Interfaces 33, pages 102206.
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Kohei TadaHiroyuki OzakiKoji FujimaruYasutaka Kitagawa, Takashi Kawakami & Mitsutaka Okumura. (2022) Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001). e-Journal of Surface Science and Nanotechnology 20:2, pages 59-67.
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Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami & Mitsutaka Okumura. (2021) Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices. Physical Chemistry Chemical Physics 23:44, pages 25024-25028.
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Zhisong Liu, Feng Yu, Keke Pan, Xia Zhou, Ruobing Sun, Junqi Tian, Yinji Wan, Jianming Dan & Bin Dai. (2021) Two-dimensional vermiculite carried CuCoCe catalysts for CO-SCR in the presence of O2 and H2O: Experimental and DFT calculation. Chemical Engineering Journal 422, pages 130099.
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D. A. Ovchinnikov, S. F. Ruzankin, V. Yu. Kovalskii & I. L. Zilberberg. (2021) PROJECTION OF SINGLE-DETERMINANT SOLUTIONS OF SPIN-POLARIZED SELF-CONSISTENT FIELD EQUATIONS IN THE BASIS SET OF SPIN-PAIRED ORBITALS. Journal of Structural Chemistry 62:8, pages 1147-1166.
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Kohei Tada, Masahiro Mori & Shingo Tanaka. (2021) Spin Contamination Errors in DFT+ U /Plane-wave Calculations for Li x FeF 3 Systems (x = 0–1) . Chemistry Letters 50:5, pages 1057-1061.
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Wei Song, Kun Xie, Jinlong Wang, Yongliang Guo, Chaozheng He & Ling Fu. (2021) Density functional theory study of transition metal single-atoms anchored on graphyne as efficient electrocatalysts for the nitrogen reduction reaction. Physical Chemistry Chemical Physics 23:17, pages 10418-10428.
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Kohei Tada, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi & Shingo Tanaka. (2021) Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme. Chemical Physics Letters 765, pages 138291.
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Yan Zhang, Yi-Fan Yao, Yuan-Yuan Qiao & Gui-Chang Wang. (2021) First-principles theoretical study on dry reforming of methane over perfect and boron-vacancy-containing h-BN sheet-supported Ni catalysts. Physical Chemistry Chemical Physics 23:1, pages 617-627.
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Andrew J. Pohlman, Danil S. Kaliakin, Sergey A. Varganov & Sean M. Casey. (2020) Spin controlled surface chemistry: alkyl desorption from Si(100)-2×1 by nonadiabatic hydrogen elimination. Physical Chemistry Chemical Physics 22:29, pages 16641-16647.
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Kohei Tada, Takashi Kawakami, Shingo Tanaka, Mitsutaka Okumura & Kizashi Yamaguchi. (2020) Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations. Advanced Theory and Simulations 3:7.
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Hiroaki Koga, Akihide Hayashi, Yoshinori Ato, Kohei Tada, Saburo Hosokawa, Tsunehiro Tanaka & Mitsutaka Okumura. (2020) Facile NO-CO elimination over zirconia-coated Cu(1 1 0) surfaces: Further evidence from DFT + U calculations. Applied Surface Science 508, pages 145252.
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Kohei Tada, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi & Shingo Tanaka. (2020) Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study. Chemistry Letters 49:2, pages 137-140.
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Huilong Dong, Yujin Ji, Lifeng Ding & Youyong Li. (2019) Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications. Physical Chemistry Chemical Physics 21:46, pages 25535-25547.
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Kohei Tada, Shingo Tanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura & Kizashi Yamaguchi. (2019) Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials. Applied Physics Express 12:11, pages 115506.
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Nan Zhang, Fuyi Chen & Longfei Guo. (2019) Catalytic activity of palladium-doped silver dilute nanoalloys for formate oxidation from a theoretical perspective. Physical Chemistry Chemical Physics 21:40, pages 22598-22610.
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Turbasu Sengupta, Jin Suk Chung & Sung Gu Kang. (2019) Account of chemical bonding and enhanced reactivity of vanadium-doped rhodium clusters toward C–H activation: a DFT investigation. Physical Chemistry Chemical Physics 21:19, pages 9935-9948.
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Kohei Tada, Tomohiro Maruyama, Hiroaki Koga, Mitsutaka Okumura & Shingo Tanaka. (2019) Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface. Molecules 24:3, pages 505.
Crossref
Hiroaki KOGA, Kohei TADA, Akihide HAYASHI, Yoshinori ATO & Mitsutaka OKUMURA. (2019) NO-CO Reaction Over Metal-supported Ultrathin Oxide Films: Evaluating Novel Catalysts by Density-functional Theory Calculations金属表面に担持した酸化物超薄膜のNO-CO反応活性. Journal of Computer Chemistry, Japan 18:1, pages 1-8.
Crossref

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