Statistical Analysis of Coordination Environments in Oxides
Waroquiers, David, Gonze, Xavier, Rignanese, Gian-Marco, Welker-Nieuwoudt, Cathrin, Rosowski, Frank, Göbel, Michael, Schenk, Stephan, Degelmann, Peter, André, Rute, Glaum, Robert, Hautier, Geoffroy
Published in Chemistry of materials (10.10.2017)
Published in Chemistry of materials (10.10.2017)
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Journal Article
Variations on the “exact factorization” theme
Gonze, Xavier, Zhou, Jianqiang Sky, Reining, Lucia
Published in The European physical journal. B, Condensed matter physics (01.10.2018)
Published in The European physical journal. B, Condensed matter physics (01.10.2018)
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Journal Article
High-Mobility Bismuth-based Transparent p‑Type Oxide from High-Throughput Material Screening
Bhatia, Amit, Hautier, Geoffroy, Nilgianskul, Tan, Miglio, Anna, Sun, Jingying, Kim, Hyung Joon, Kim, Kee Hoon, Chen, Shuo, Rignanese, Gian-Marco, Gonze, Xavier, Suntivich, Jin
Published in Chemistry of materials (12.01.2016)
Published in Chemistry of materials (12.01.2016)
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Journal Article
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
Gillet, Yannick, Kontur, Stefan, Giantomassi, Matteo, Draxl, Claudia, Gonze, Xavier
Published in Scientific reports (04.08.2017)
Published in Scientific reports (04.08.2017)
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Journal Article
Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap
Miglio, Anna, Brousseau-Couture, Véronique, Godbout, Emile, Antonius, Gabriel, Chan, Yang-Hao, Louie, Steven G., Côté, Michel, Giantomassi, Matteo, Gonze, Xavier
Published in npj computational materials (06.11.2020)
Published in npj computational materials (06.11.2020)
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Journal Article
High-throughput density-functional perturbation theory phonons for inorganic materials
Petretto, Guido, Dwaraknath, Shyam, P.C. Miranda, Henrique, Winston, Donald, Giantomassi, Matteo, van Setten, Michiel J., Gonze, Xavier, Persson, Kristin A., Hautier, Geoffroy, Rignanese, Gian-Marco
Published in Scientific data (01.05.2018)
Published in Scientific data (01.05.2018)
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Journal Article
Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems
Grüning, Myrta, Marini, Andrea, Gonze, Xavier
Published in Computational materials science (01.05.2011)
Published in Computational materials science (01.05.2011)
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Journal Article
Kinked silicon nanowires-enabled interweaving electrode configuration for lithium-ion batteries
Sandu, Georgiana, Coulombier, Michael, Kumar, Vishank, Kassa, Hailu G., Avram, Ionel, Ye, Ran, Stopin, Antoine, Bonifazi, Davide, Gohy, Jean-François, Leclère, Philippe, Gonze, Xavier, Pardoen, Thomas, Vlad, Alexandru, Melinte, Sorin
Published in Scientific reports (28.06.2018)
Published in Scientific reports (28.06.2018)
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Journal Article
Surface enhanced infrared absorption mechanism and modification of the plasmonic response
Colleu, Tanguy, Fekete, Adam, Gonze, Xavier, Cloots, Alexandre, Liégeois, Vincent, Rignanese, Gian-Marco, Henrard, Luc
Published in JPhys photonics (01.04.2024)
Published in JPhys photonics (01.04.2024)
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Journal Article
ChemEnv: a fast and robust coordination environment identification tool
Waroquiers, David, George, Janine, Horton, Matthew, Schenk, Stephan, Persson, Kristin A., Rignanese, Gian-Marco, Gonze, Xavier, Hautier, Geoffroy
Published in Acta crystallographica Section B, Structural science, crystal engineering and materials (01.08.2020)
Published in Acta crystallographica Section B, Structural science, crystal engineering and materials (01.08.2020)
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Journal Article
High-throughput analysis of Fröhlich-type polaron models
de Melo, Pedro Miguel M. C., de Abreu, Joao C., Guster, Bogdan, Giantomassi, Matteo, Zanolli, Zeila, Gonze, Xavier, Verstraete, Matthieu J.
Published in npj computational materials (18.08.2023)
Published in npj computational materials (18.08.2023)
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Web Resource
First-Principles Study of Titanium Dioxide: Rutile and Anatase
Masayoshi Mikami, Masayoshi Mikami, Shinichiro Nakamura, Shinichiro Nakamura, Osamu Kitao, Osamu Kitao, Hironori Arakawa, Hironori Arakawa, Xavier Gonze, Xavier Gonze
Published in Japanese Journal of Applied Physics (15.08.2000)
Published in Japanese Journal of Applied Physics (15.08.2000)
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