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RESEARCH PAPER · Angewandte Chemie · 2016

Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe

David Bende, Frank Richard Wagner, Olga Sichevych, Yuri Grin

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Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGeOriginalLocal magnetism in MnSiPt rules the chemical bond3Efficiency of Generalized Regular k -point grids61Interplay of Atomic Interactions in the Intermetallic Semiconductor Be 5 Pt43Interplay of Atomic Interactions in the Intermetallic Semiconductor Be5Pt6Generalized regular k-point grid generation on the fly30Messungen an μm‐Proben – ein alternativer Weg zur Untersuchung intrinsischer Eigenschaften von Festkörper‐Materialien am Beispiel des Halbleiters TaGeIr1Micro‐Scale Device—An Alternative Route for Studying the Intrinsic Properties of Solid‐State Materials: The Case of Semiconducting TaGeIr15Role of geometry, charge and fluxionality of clusters in CO2 activation on supported sub-nanometer metal clusters: The case of Cu tetramers on pristine and O-terminated MXene19Superconductivity in an intermetallic oxide Hf3Pt4Ge2O*2New intermetallics R1+xZr1−xNi (R = Er–Tm, x ~ 0.5) with the TiNiSi type of structure1Synthesis, Structure, and Thermoelastic Properties of LiSn2Br3(CN2) and Sn4Br2(CN2)32Enhanced Charge Transport by Regulating the Electronic Structure in 2D Tin-Based Perovskite Solar Cells12Evaluating the detection and trapping of small gas molecules on hydrogenated siligene3Search for semiconducting materials among 18-electron half-Heusler alloys17Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study110Separation of high-purity propylene through propane-selective CAU-3 isomorphs5Experimental and theoretical analysis of doping methylammonium lead iodide perovskite thin films with barium and magnesium2Tailoring the selective adsorption sites of NiMoO by Ni particles for biomass upgrading assisted hydrogen production85Combined experimental and first-principles investigation of the delafossite structure AgCoO215Positron unveiling high mobility graphene stack interfaces in Li-ion cathodes6Investigating base-catalyzed aldol condensation reactions on alkali-free hydrotalcites and the role of thermal decomposition8Ab Initio Study of Structural, Elastic, Dynamical and Optoelectronic Properties of Half‐Heusler BaCaZ (Z = Si, Ge, Sn) Alloys12First-principles study of positron interface states in graphene-stacked LiCoO2 Cathodes6Synergistic effect of Ag(111) and transition metal promoters toward optimization of catalytic ethylene epoxidation selectivity1Multi-Scale Modeling of Doped Magnesium Hydride Nanomaterials for Hydrogen Storage Applications5Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study4Probing Electron Transfer Orbitals Selectively at LiCoO 2 / C Cathode Interfaces via Positron Annihilation Spectroscopy0

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27 direct citing papers saved.

  1. Local magnetism in MnSiPt rules the chemical bond

    Proceedings of the National Academy of Sciences · 2018-07-09

    Helge Rosner, Andreas Leithe‐Jasper, Wilder German Carrillo‐Cabrera, Walter Schnelle, Sarah Ackerbauer, Monika Gamża, Yuri Grin

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  2. Efficiency of Generalized Regular k -point grids

    Computational Materials Science · 2018-07-20

    Wiley S. Morgan, Jeremy J. Jorgensen, Bret C. Hess, Gus L. W. Hart

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  3. Interplay of Atomic Interactions in the Intermetallic Semiconductor Be 5 Pt

    Angewandte Chemie International Edition · 2019-09-04

    Alfred Amon, Eteri Svanidze, Alim Ormeci, Marcus König, Deepa Kasinathan, Daisuke Takegami, Yurii M. Prots', Yen‐Fa Liao, Ku‐Ding Tsuei, Liu Hao Tjeng, Andreas Leithe‐Jasper, Yuri Grin

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  4. Interplay of Atomic Interactions in the Intermetallic Semiconductor Be5Pt

    Angewandte Chemie · 2019-09-04

    Alfred Amon, Eteri Svanidze, Alim Ormeci, Marcus König, Deepa Kasinathan, Daisuke Takegami, Yurii M. Prots', Yen‐Fa Liao, Ku‐Ding Tsuei, Liu Hao Tjeng, Andreas Leithe‐Jasper, Yuri Grin

    Read original paper ↗ ·

  5. Generalized regular k-point grid generation on the fly

    Computational Materials Science · 2019-12-02

    Wiley S. Morgan, John Eric Christensen, Parker K. Hamilton, Jeremy J. Jorgensen, Branton J. Campbell, Gus L. W. Hart, Rodney W. Forcade

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  6. Messungen an μm‐Proben – ein alternativer Weg zur Untersuchung intrinsischer Eigenschaften von Festkörper‐Materialien am Beispiel des Halbleiters TaGeIr

    Angewandte Chemie · 2020-03-23

    Iryna Antonyshyn, Frank Richard Wagner, Matej Bobnar, Olga Sichevych, Ulrich Burkhardt, M. Schmidt, Markus König, Kenneth Reinhard Poeppelmeier, Andrew Peter Mackenzie, Eteri Svanidze, Yuri Grin

    Read original paper ↗ ·

  7. Micro‐Scale Device—An Alternative Route for Studying the Intrinsic Properties of Solid‐State Materials: The Case of Semiconducting TaGeIr

    Angewandte Chemie International Edition · 2020-03-23

    Iryna Antonyshyn, Frank Richard Wagner, Matej Bobnar, Olga Sichevych, Ulrich Burkhardt, M. Schmidt, M. König, Kenneth Reinhard Poeppelmeier, Andrew Peter Mackenzie, Eteri Svanidze, Yuri Grin

    Read original paper ↗ ·

  8. Role of geometry, charge and fluxionality of clusters in CO2 activation on supported sub-nanometer metal clusters: The case of Cu tetramers on pristine and O-terminated MXene

    Catalysis Today · 2020-09-18

    Unmesh Mondal, Prasenjit Ghosh

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  9. Superconductivity in an intermetallic oxide Hf3Pt4Ge2O*

    Chinese Physics B · 2021-04-26

    Chengchao Xu, Hong Wang, Huanfang Tian, Youguo Shi, Zian Li, Ruoxiu Xiao, Honglong Shi, Huaixin Yang, Jianqi Li

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  10. New intermetallics R1+xZr1−xNi (R = Er–Tm, x ~ 0.5) with the TiNiSi type of structure

    Intermetallics · 2021-07-08

    Volodymyr Babizhetskyy, Jürgen Köhler, Oksana Myakush, Volodymyr Smetana, Volodymyr Levytskyy, Anja‐Verena Mudring

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  11. Synthesis, Structure, and Thermoelastic Properties of LiSn2Br3(CN2) and Sn4Br2(CN2)3

    European Journal of Inorganic Chemistry · 2021-11-15

    Manuel Löber, Markus Ströbele, Carl P. Romao, Hans‐Jürgen Meyer

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  12. Enhanced Charge Transport by Regulating the Electronic Structure in 2D Tin-Based Perovskite Solar Cells

    The Journal of Physical Chemistry C · 2022-05-27

    Yang Guo, Mingyuan Sun, Wenjian Yang, Songyang Yuan, Hui Xiong, Ziyu Tan, Jiandong Fan, Wenzhe Li

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  13. Evaluating the detection and trapping of small gas molecules on hydrogenated siligene

    Physica Scripta · 2022-11-11

    L G Villarreal-Franco, Hector Noe Fernandez‐Escamilla, J. I. Páez-Ornelas, Rodrigo Ponce-Pérez, J. J. Quijano-Briones, Eduardo Gerardo Perez-Tijerina, Noboru Takeuchi, J. Guerrero-Sánchez

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  14. Search for semiconducting materials among 18-electron half-Heusler alloys

    Solid State Communications · 2023-03-13

    Kaja Bilińska, Maciej J. Winiarski

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  15. Thermodynamic, optical, and morphological studies of the Cs2AgBiX6 double perovskites (X = Cl, Br, and I): Insights from DFT study

    Journal of Alloys and Compounds · 2023-05-19

    Younes Chrafih, Mohamed Al-Hattab, Khalid Rahmani

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  16. Separation of high-purity propylene through propane-selective CAU-3 isomorphs

    Chemical Physics Letters · 2023-06-22

    Sachin K. Chitale, Donghui Jo, Ji Wong Yoon, Su‐Kyung Lee, Kyung Ho Cho, U‐Hwang Lee

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  17. Experimental and theoretical analysis of doping methylammonium lead iodide perovskite thin films with barium and magnesium

    Journal of Materials Science Materials in Electronics · 2023-07-01

    Stephen C. Nnochin, Timothy C. Chibueze, Agnes Chinecherem Nkele, Sabastine Chukwuemeka Ezugwu, Paul U. Asogwa, A.T. Raji, Chinedu E. Ekuma, Fabian Ifeanyichukwu Ezema

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  18. Tailoring the selective adsorption sites of NiMoO by Ni particles for biomass upgrading assisted hydrogen production

    Journal of Energy Chemistry · 2023-08-19

    Jia Wu, Zhixiang Zhai, Tianqi Yu, Xizi Wu, Shuaiqin Huang, Wenqing Cao, Yixuan Jiang, Jinge Pei, Shibin Yin

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  19. Combined experimental and first-principles investigation of the delafossite structure AgCoO2

    Vacuum · 2024-03-01

    Mohamed Khedidji, F. Saib, Mohamed Trari

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  20. Positron unveiling high mobility graphene stack interfaces in Li-ion cathodes

    Communications Materials · 2024-07-27

    Meiying Zheng, J. Kuriplach, Ilja Makkonen, R. Ferragut, Vito Di Noto, Gioele Pagot, Ekaterina O. Fedorovskaya, B. Barbiellini

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  21. Investigating base-catalyzed aldol condensation reactions on alkali-free hydrotalcites and the role of thermal decomposition

    Chemical Engineering Journal · 2024-10-30

    Davi Domingos Petrolini, Ho Yi Lam, Lawrence F. Reardon, Erxun Hu, Aiden Woodard, Prashant Deshlahra, Nathaniel M. Eagan

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  22. Ab Initio Study of Structural, Elastic, Dynamical and Optoelectronic Properties of Half‐Heusler BaCaZ (Z = Si, Ge, Sn) Alloys

    physica status solidi (b) · 2025-01-29

    Hayat Sediki, Fadila Belkharroubi, Yarub Al-Douri, N.E.H. Djezzar, Friha Khelfaoui, Amar Benmoussa, Amel Slamani, Rabea Rahmani, Keltouma Boudia, Abdellah El Hadj Adel, Abdelmajid Bouhemadou

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  23. First-principles study of positron interface states in graphene-stacked LiCoO2 Cathodes

    Electrochimica Acta · 2025-04-06

    Meiying Zheng, Ilja Makkonen, R. Ferragut, J. Kuriplach, Ekaterina Laakso, Vito Di Noto, Gioele Pagot, B. Barbiellini

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  24. Synergistic effect of Ag(111) and transition metal promoters toward optimization of catalytic ethylene epoxidation selectivity

    Scientific Reports · 2025-04-17

    Farhad Keivanimehr, Maryam Mokhtarian, Sajjad Habibzadeh

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  25. Multi-Scale Modeling of Doped Magnesium Hydride Nanomaterials for Hydrogen Storage Applications

    Nanomaterials · 2025-09-25

    Younes Chrafih, Rubayyi T. Alqahtani, Abdelhamid Mohamed Ajbar, Bilal Lamrani

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  26. Impact of spin–orbit coupling on structural, mechanical, electronic, thermoelectric and thermodynamic properties of VIr-based half-Heusler compounds: Ab initio study

    Materials Today Communications · 2025-12-02

    Fatima Sidjilani, Fadila Belkharroubi, Yarub Al-Douri, F. Hamdache, Friha Khelfaoui, H. Benaissa, Mokhtar Bourdim, Toufik Nouri, Samia Bahlouli, Sid Ahmed Bendella, Anis Samy Amine Dib

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  27. Probing Electron Transfer Orbitals Selectively at LiCoO 2 / C Cathode Interfaces via Positron Annihilation Spectroscopy

    Physical Review Letters · 2026-01-20

    Meiying Zheng, J. Kuriplach, Ilja Makkonen, Rafael Omar Ferragut, Ekaterina Laakso, Gioele Pagot, Vito Di Noto, B. Barbiellini

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