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RESEARCH PAPER · The Journal of Chemical Physics · 2020

Matching crystal structures atom-to-atom

Félix Therrien, Peter Graf, Vladan Stevanović

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29 direct citing papers in this saved network. Explore the next layer with second-order citations.

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Matching crystal structures atom-to-atomOriginalMinimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation16First-principles study of tensile and shear strength of an Fe2Al5//Fe interface27Metastable materials discovery in the age of large-scale computation53Theoretical study of stability, epitaxial formation, and phase transformations of two-dimensional pnictogen allotropes10Theoretical Insights for Improving the Schottky-Barrier Height at the Ga2O3/Pt Interface13Crystal Structure Deduplication Algorithm Based on Interatomic Potential and Its Applications0Stabilization of hexazine rings in potassium polynitride at high pressure80Probing exotic, magnetic states of matter using nonmagnetic two-dimensional molecular lattices0Tunable properties and composition of ZnO films supported on metal surfaces11A method to computationally screen for tunable properties of crystalline alloys6Polymorphism of group-IV carbides: Structures, (meta)stability, electronic, and transport properties11A Linear Strain-Free Matching Algorithm for Twisted Two-Dimensional Materials0Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO 4 (010)/FeOOH Photoanodes62Breakdown of rotational invariance in cube-on-cube epitaxy of rock-salt oxides on Si and Ge1Predicting Phase Stability at Interfaces7Pathway for a martensitic quartz–coesite transition6Crystal-Structure Matches in Solid-Solid Phase Transitions9On the Design of the Metal–Support Interface in Methanol Electrocatalytic Oxidation3First-principles calculations of quartz–coesite interfaces0Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites15Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes38Pathways for martensitic high-pressure phase transitions in bismuth4Stability, growth, and doping of In2(Si, Ge)2O7: Promising n-type wide-bandgap semiconductors3Classification and enumeration of solid-solid phase transition mechanisms2First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries1Understanding the Thermodynamic Role of Cation Substitution in P2-Na 0.67 Mn 0.8 M 0.2 O 2 Cathodes via Atomistic Calculations0Connecting lattice compatibility conditions to transformation energy barriers in shape memory materials06.1% Volumetric Negative Thermal Expansion Induced by the Reversible Reconstructive Phase Transition in Pb‐Free Bi 1− x Ln x CoO 3 ( Ln : Lanthanoid)0From global optimization to transition state search: an automated workflow for surface reaction barriers0

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29 direct citing papers saved.

  1. Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation

    Physical Review Letters · 2020-09-16

    Félix Therrien, Vladan Stevanović

    Read original paper ↗ ·

  2. First-principles study of tensile and shear strength of an Fe2Al5//Fe interface

    Computational Materials Science · 2021-02-19

    Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, Knut Marthinsen, Inga Gudem Ringdalen, A. Strandlie

    Read original paper ↗ ·

  3. Metastable materials discovery in the age of large-scale computation

    Applied Physics Reviews · 2021-08-25

    Félix Therrien, Eric B. Jones, Vladan Stevanović

    Read original paper ↗ ·

  4. Theoretical study of stability, epitaxial formation, and phase transformations of two-dimensional pnictogen allotropes

    Physical review. B./Physical review. B · 2021-12-20

    Conor Hogan, Pierre Lechifflart, Simone Brozzesi, S. Voronovich, Alexander V. Melnikov, R. Flammini, Simone Sanna, Kris Holtgrewe

    Read original paper ↗ ·

  5. Theoretical Insights for Improving the Schottky-Barrier Height at the Ga2O3/Pt Interface

    Physical Review Applied · 2021-12-28

    Félix Therrien, Andriy Zakutayev, Vladan Stevanović

    Read original paper ↗ ·

  6. Crystal Structure Deduplication Algorithm Based on Interatomic Potential and Its Applications

    Computer Science and Application · 2022-01-01

    艳婷 孔

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  7. Stabilization of hexazine rings in potassium polynitride at high pressure

    Nature Chemistry · 2022-04-21

    Yu Wang, Maxim Bykov, Ilya V. Chepkasov, Artem I. Samtsevich, Elena A. Bykova, Xiao Zhang, Shu-qing Jiang, Eran Greenberg, Stella Chariton, Vitali B. Prakapenka, Артем Ромаевич Оганов, Alexander F. Goncharov

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  8. Probing exotic, magnetic states of matter using nonmagnetic two-dimensional molecular lattices

    Unknown journal · 2022-12-15

    María Alfonso Moro

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  9. Tunable properties and composition of ZnO films supported on metal surfaces

    Journal of Materials Chemistry A · 2023-01-01

    Yizhen Song, Paulo C. D. Mendes, Sergey M. Kozlov

    Read original paper ↗ ·

  10. A method to computationally screen for tunable properties of crystalline alloys

    Patterns · 2023-04-07

    Rachel Woods‐Robinson, Matthew K. Horton, Kristin Aslaug Persson

    Read original paper ↗ ·

  11. Polymorphism of group-IV carbides: Structures, (meta)stability, electronic, and transport properties

    Physical Review Materials · 2023-05-12

    Matthew Jankousky, Emily M. Garrity, Vladan Stevanović

    Read original paper ↗ ·

  12. A Linear Strain-Free Matching Algorithm for Twisted Two-Dimensional Materials

    Crystals · 2023-09-17

    Chunyu Wang, Xujie Jin, Rongyao Wu, Yang Gao, Xiaoyuan Wang

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  13. Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO 4 (010)/FeOOH Photoanodes

    Journal of the American Chemical Society · 2023-10-18

    Adam M. Hilbrands, Shenli Zhang, Chenyu Zhou, Giacomo Melani, Dae Han Wi, Dongho Lee, Zhaoyi Xi, Ashley R. Head, Mingzhao Liu, Giulia Galli, Kyoung‐Shin Choi

    Read original paper ↗ ·

  14. Breakdown of rotational invariance in cube-on-cube epitaxy of rock-salt oxides on Si and Ge

    Surfaces and Interfaces · 2024-01-17

    Dmitry V. Averyanov, Ivan S. Sokolov, Alexander N. Taldenkov, Oleg A. Kondratev, S. N. Yakunin, Oleg E. Parfenov, Andrey M. Tokmachev, Vyacheslav G. Storchak

    Read original paper ↗ ·

  15. Predicting Phase Stability at Interfaces

    Physical Review Letters · 2024-02-07

    Joe Pitfield, Ned Thaddeus Taylor, Steven Paul Hepplestone

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  16. Pathway for a martensitic quartz–coesite transition

    Scientific Reports · 2024-02-14

    Tim Schaffrinna, Victor Milman, Björn Winkler

    Read original paper ↗ ·

  17. Crystal-Structure Matches in Solid-Solid Phase Transitions

    Physical Review Letters · 2024-02-20

    Fang-Cheng Wang, Qi-Jun Ye, Yucheng Zhu, Xin-Zheng Li

    Read original paper ↗ ·

  18. On the Design of the Metal–Support Interface in Methanol Electrocatalytic Oxidation

    Crystal Growth & Design · 2024-10-11

    Bartłomiej M. Szyja, Joanna Zasada

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  19. First-principles calculations of quartz–coesite interfaces

    Journal of Applied Crystallography · 2025-01-16

    Tim Schaffrinna, Victor Milman, Björn Winkler

    Read original paper ↗ ·

  20. Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites

    ACS Nano · 2025-02-02

    Stefano Toso, Derek Dardzinski, Liberato Manna, Noa Marom

    Read original paper ↗ ·

  21. Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes

    ACS Energy Letters · 2025-02-06

    Aniello Langella, Arianna Massaro, Ana Belen Muñoz-García, Michele Pavone

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  22. Pathways for martensitic high-pressure phase transitions in bismuth

    Physical review. B./Physical review. B · 2025-05-19

    Tim Schaffrinna, Christopher Schröck, Victor Milman, B. Winkler

    Read original paper ↗ ·

  23. Stability, growth, and doping of In2(Si, Ge)2O7: Promising n-type wide-bandgap semiconductors

    APL Materials · 2025-07-01

    Cheng‐Wei Lee, Kingsley O. Egbo, Emily M. Garrity, Matthew Jankousky, Henry Garland, Andriy Zakutayev, Vladan Stevanović

    Read original paper ↗ ·

  24. Classification and enumeration of solid-solid phase transition mechanisms

    Physical review. B./Physical review. B · 2025-09-30

    Fang-Cheng Wang, Qi-Jun Ye, Yucheng Zhu, Xin-Zheng Li

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  25. First-principles modeling of structural and RedOx processes in high-voltage Mn-based cathodes for sodium-ion batteries

    Pure and Applied Chemistry · 2025-10-16

    Aniello Langella, Arianna Massaro, Francesca Fasulo, Ana Belen Muñoz-García, Michele Pavone

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  26. Understanding the Thermodynamic Role of Cation Substitution in P2-Na 0.67 Mn 0.8 M 0.2 O 2 Cathodes via Atomistic Calculations

    Chemistry of Materials · 2025-10-16

    Shisheng Wang, Ruishan Zhang, Yanzhao Niu, Feng Ming Pan, Wei Deng, Bingkai Zhang

    Read original paper ↗ ·

  27. Connecting lattice compatibility conditions to transformation energy barriers in shape memory materials

    Physical Review Materials · 2026-07-06

    Owen Rettenmaier, Srikanth Patala, Christopher Allan Schuh

    Read original paper ↗ ·

  28. 6.1% Volumetric Negative Thermal Expansion Induced by the Reversible Reconstructive Phase Transition in Pb‐Free Bi 1− x Ln x CoO 3 ( Ln : Lanthanoid)

    Advanced Science · 2026-09-03

    Yuki Sakai, Kazuki Takahashi, Shogo Wakazaki, Takumi Nishikubo, Jun Miyake, Takehiro Koike, Teppei Nagase, Takafumi Yamamoto, Kano Hatayama, Masaichiro Mizumaki, Masaki Azuma

    Read original paper ↗ ·

  29. From global optimization to transition state search: an automated workflow for surface reaction barriers

    npj Computational Materials · 2026-09-04

    Hyunwook Jung, Emanuel Colombi Manzi, Tiago J. Goncalves, Vanessa J. Bukas, Sandip De, Johannes T. Margraf, Karsten Reuter, Hendrik H. Heenen

    Read original paper ↗ ·
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