Gian-Marco Rignanese

Gorsse, Stéphane ; Lin, Wei-Chih ; Murakami, Hideyuki ; Rignanese, Gian-Marco ; Yeh, An-Chou. Advancing refractory high entropy alloy development with AI-predictive models for high temperature oxidation resistance. In: Scripta Materialia, Vol. 255, no.-, p. 116394 (2025). doi:10.1016/j.scriptamat.2024.116394.

http://hdl.handle.net/2078.1/292606

Trinquet, Victor ; Evans, Matthew ; Hargreaves, Cameron ; De Breuck, Pierre-Paul ; Rignanese, Gian-Marco. Optical materials discovery and design with federated databases and machine learning. In: Faraday Discussions, Vol. 256, no.-, p. 459-482 (2025). doi:10.1039/d4fd00092g.

http://hdl.handle.net/2078.1/297704

Thomas, John C. ; Chen, Wei ; Xiong, Yihuang ; Barker, Bradford A. ; Zhou, Junze ; Chen, Weiru ; Rossi, Antonio ; Kelly, Nolan ; Yu, Zhuohang ; Zhou, Da ; Kumari, Shalini ; Barnard, Edward S. ; Robinson, Joshua A. ; Terrones, Mauricio ; Schwartzberg, Adam ; Ogletree, D. Frank ; Rotenberg, Eli ; Noack, Marcus M. ; Griffin, Sinéad ; Raja, Archana ; Strubbe, David A. ; Rignanese, Gian-Marco ; Weber-Bargioni, Alexander ; Hautier, Geoffroy. A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation. In: Nature Communications, Vol. 15, no.1, p. - (2024). doi:10.1038/s41467-024-47876-3.

http://hdl.handle.net/2078.1/287927

Yuan, Zhenkun ; Dahliah, Diana ; Claes, Romain ; Pike, Andrew ; Fenning, David P. ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite Ba⁢Zr⁢S3. In: PRX Energy, Vol. 3, no.3, p. 033008 (2024). doi:10.1103/PRXEnergy.3.033008.

http://hdl.handle.net/2078.1/292626

Coffigniez, Marion ; De Breuck, Pierre-Paul ; Choisez, Laurine ; Marteleur, Matthieu ; van Setten, Michiel ; Petretto, Guido ; Rignanese, Gian-Marco ; Jacques, Pascal. Combination of ab initio descriptors and machine learning approach for the prediction of the plasticity mechanisms in β-metastable Ti alloys. In: Materials & Design, Vol. 239, p. 112801 (2024). doi:10.1016/j.matdes.2024.112801.

http://hdl.handle.net/2078.1/285815

Evans, Matthew ; Bergsma, Johan ; Merkys, Andrius ; Andersen, Casper W. ; Andersson, Oskar B. ; Beltrán, Daniel ; Blokhin, Evgeny ; Boland, Tara M. ; Castañeda Balderas, Rubén ; Choudhary, Kamal ; Díaz Díaz, Alberto ; Domínguez García, Rodrigo ; Eckert, Hagen ; Eimre, Kristjan ; Fuentes Montero, María Elena ; Krajewski, Adam M. ; Mortensen, Jens Jørgen ; Nápoles Duarte, José Manuel ; Pietryga, Jacob ; Qi, Ji ; Trejo Carrillo, Felipe de Jesús ; Vaitkus, Antanas ; Yu, Jusong ; Zettel, Adam ; de Castro, Pedro Baptista ; Carlsson, Johan ; Cerqueira, Tiago F. T. ; Divilov, Simon ; Hajiyani, Hamidreza ; Hanke, Felix ; Jose, Kevin ; Oses, Corey ; Riebesell, Janosh ; Schmidt, Jonathan ; Winston, Donald ; Xie, Christen ; Yang, Xiaoyu ; Bonella, Sara ; Botti, Silvana ; Curtarolo, Stefano ; Draxl, Claudia ; Fuentes Cobas, Luis Edmundo ; Hospital, Adam ; Liu, Zi-Kui ; Marques, Miguel A. L. ; Marzari, Nicola ; Morris, Andrew J. ; Ong, Shyue Ping ; Orozco, Modesto ; Persson, Kristin A. ; Thygesen, Kristian S. ; Wolverton, Chris ; Scheidgen, Markus ; Toher, Cormac ; Conduit, Gareth J. ; Pizzi, Giovanni ; Gražulis, Saulius ; Rignanese, Gian-Marco ; Armiento, Rickard. Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. In: Digital Discovery, Vol. 3, no.8, p. 1509-1533 (2024). doi:10.1039/d4dd00039k.

http://hdl.handle.net/2078.1/292602

Wang, Zhiqi ; Su, Jianan ; Feng, Duo ; Yao, Yufang ; Yan, Yujing ; Cui, Yanjie ; Rignanese, Gian-Marco ; Hosono, Hideo ; Wang, Junjie. Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl). In: Small, Vol. 2407100, no.-, p. 2407100 (2024). doi:10.1002/smll.202407100.

http://hdl.handle.net/2078.1/292605

Yuan, Zhenkun ; Dahliah, Diana ; Hasan, Muhammad Rubaiat ; Kassa, Gideon ; Pike, Andrew ; Quadir, Shaham ; Claes, Romain ; Chandler, Cierra ; Xiong, Yihuang ; Kyveryga, Victoria ; Yox, Philip ; Rignanese, Gian-Marco ; Dabo, Ismaila ; Zakutayev, Andriy ; Fenning, David P. ; Reid, Obadiah G. ; Bauers, Sage ; Liu, Jifeng ; Kovnir, Kirill ; Hautier, Geoffroy. Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber. In: Joule, Vol. 8, no.5, p. 1412-1429 (2024). doi:10.1016/j.joule.2024.02.017.

http://hdl.handle.net/2078.1/287929

MacEnulty, Lórien ; Giantomassi, Matteo ; Amadon, Bernard ; Rignanese, Gian-Marco ; O’Regan, David D. Facilities and practices for linear response Hubbard parameters U and J in Abinit. In: Electronic Structure, Vol. 6, no.3, p. 037003 (2024). doi:10.1088/2516-1075/ad610f.

http://hdl.handle.net/2078.1/292600

Soto, Ernesto ; Lee, Shannon J. ; Porter, Andrew P. ; Viswanathan, Gayatri ; Akopov, Georgiy ; Hewage, Nethmi ; Wu, Kui ; Trinquet, Victor ; Brunin, Guillaume ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Rossini, Aaron J. ; Kovnir, Kirill. FeSi4P4 and CoSi3P3: Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical Properties. In: Chemistry of Materials, Vol. 36, no.-, p. 8854 (2024). doi:10.1021/acs.chemmater.4c01688.

http://hdl.handle.net/2078.1/292604

Ma, Xiaonan ; Liu, Chang ; Materzanini, Giuliana ; Rignanese, Gian-Marco ; Ren, Wei. Ferroelectricity, triple-well potential, and negative piezoelectricity in the antiperovskite γ-Ag3SI. In: Physical Review B, Vol. 110, no.18, p. 184109 (2024). doi:10.1103/PhysRevB.110.184109.

http://hdl.handle.net/2078.1/295030

Bosoni, Emanuele ; Beal, Louis ; Bercx, Marnik ; Blaha, Peter ; Blügel, Stefan ; Bröder, Jens ; Callsen, Martin ; Cottenier, Stefaan ; Degomme, Augustin ; Dikan, Vladimir ; Eimre, Kristjan ; Flage-Larsen, Espen ; Fornari, Marco ; Garcia, Alberto ; Genovese, Luigi ; Giantomassi, Matteo ; Huber, Sebastiaan P. ; Janssen, Henning ; Kastlunger, Georg ; Krack, Matthias ; Kresse, Georg ; Kühne, Thomas D. ; Lejaeghere, Kurt ; Madsen, Georg K. H. ; Marsman, Martijn ; Marzari, Nicola ; Michalicek, Gregor ; Mirhosseini, Hossein ; Müller, Tiziano M. A. ; Petretto, Guido ; Pickard, Chris J. ; Poncé, Samuel ; Rignanese, Gian-Marco ; Rubel, Oleg ; Ruh, Thomas ; Sluydts, Michael ; Vanpoucke, Danny E. P. ; Vijay, Sudarshan ; Wolloch, Michael ; Wortmann, Daniel ; Yakutovich, Aliaksandr V. ; Yu, Jusong ; Zadoks, Austin ; Zhu, Bonan ; Pizzi, Giovanni. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. In: Nature Reviews Physics, Vol. 6, no.1, p. 45-58 (2023). doi:10.1038/s42254-023-00655-3.

http://hdl.handle.net/2078.1/283774

de Paz‐Castany, Roger ; Eiler, Konrad ; Nicolenco, Aliona ; Lekka, Maria ; García‐Lecina, Eva ; Brunin, Guillaume ; Rignanese, Gian-Marco ; Waroquiers, David ; Collet, Thomas ; Hubin, Annick ; Pellicer, Eva. Hydrogen Evolution Reaction of Electrodeposited Ni‐W Films in Acidic Medium and Performance Optimization Using Machine Learning. In: ChemSusChem, Vol. e202400444, no.-, p. - (2024). doi:10.1002/cssc.202400444.

http://hdl.handle.net/2078.1/295001

Hensling, F V E ; Dahliah Diana ; Smeaton, M A ; Shrestha, B ; Show, V ; Parzyck, C T ; Hennighausen, C ; Kotsonis, G N ; Rignanese, Gian-Marco ; Barone, M R ; Subedi, I ; Disa, A S ; Shen, K M ; Faeth, B D ; Bollinger, A T ; Božović, I ; Podraza, N J ; Kourkoutis, L F ; Hautier, Geoffroy ; Schlom, D G. Is Ba3In2O6a high-Tc superconductor?. In: Journal of Physics: Condensed Matter, Vol. 36, no.31, p. 315602 (2024). doi:10.1088/1361-648x/ad42f3.

http://hdl.handle.net/2078.1/287926

Rosen, Andrew S. ; Gallant, Max ; George, Janine ; Riebesell, Janosh ; Sahasrabuddhe, Hrushikesh ; Shen, Jimmy-Xuan ; Wen, Mingjian ; Evans, Matthew ; Petretto, Guido ; Waroquiers, David ; Rignanese, Gian-Marco ; Persson, Kristin A. ; Jain, Anubhav ; Ganose, Alex M.. Jobflow: Computational Workflows Made Simple. In: Journal of Open Source Software, Vol. 9, no.93, p. 5995 (2024). doi:10.21105/joss.05995.

http://hdl.handle.net/2078.1/283852

Chen, Wei ; Rignanese, Gian-Marco ; Liu, Jifeng ; Hautier, Geoffroy. Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles. In: Journal of Applied Physics, Vol. 135, no.11, p. 114502 (2024). doi:10.1063/5.0187006.

http://hdl.handle.net/2078.1/292598

Roisin, Nicolas ; Brunin, Guillaume ; Rignanese, Gian-Marco ; Flandre, Denis ; Raskin, Jean-Pierre ; Poncé, Samuel. Phonon-limited mobility for electrons and holes in highly-strained silicon. In: npj Computational Materials, Vol. 10, no.1, p. 242 (2024). doi:10.1038/s41524-024-01425-0.

http://hdl.handle.net/2078.1/292695

Trinquet, Victor ; Naccarato, Francesco ; Brunin, Guillaume ; Petretto, Guido ; Wirtz, Ludger ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Second-harmonic generation tensors from high-throughput density-functional perturbation theory. In: Scientific Data, Vol. 11, no.1, p. 11:757 (2024). doi:10.1038/s41597-024-03590-9.

http://hdl.handle.net/2078.1/292599

Hu, Meimin ; Liu, Jinjia ; Guo, Wenping ; Liu, Xiaotong ; Rignanese, Gian-Marco ; Yang, Tao. Size-Dependent Thermodynamic Stability of Copper Sulfide Nanoparticles. In: Chemistry of Materials, Vol. 36, no.15, p. 7108-7116 (2024). doi:10.1021/acs.chemmater.4c00817.

http://hdl.handle.net/2078.1/292603

Colleu, Tanguy ; Fekete, Adam ; Gonze, Xavier ; Cloots, Alexandre ; Liégeois, Vincent ; Rignanese, Gian-Marco ; Henrard, Luc. Surface enhanced infrared absorption mechanism and modification of the plasmonic response. In: Journal of Physics: Photonics, Vol. 6, no.2, p. 025003 (2024). doi:10.1088/2515-7647/ad2529.

http://hdl.handle.net/2078.1/286091

Yu, Haochen ; Giantomassi, Matteo ; Materzanini, Giuliana ; Wang, Junjie ; Rignanese, Gian-Marco. Systematic assessment of various universal machine‐learning interatomic potentials. In: Materials Genome Engineering Advances, Vol. 2, no.3, p. 1-12 (2024). doi:10.1002/mgea.58.

http://hdl.handle.net/2078.1/292601

Roach, Lucien ; Rignanese, Gian-Marco ; Erriguible, Arnaud ; Aymonier, Cyril. Applications of machine learning in supercritical fluids research. In: The Journal of Supercritical Fluids, Vol. 202, no.-, p. 106051 (2023). doi:10.1016/j.supflu.2023.106051.

http://hdl.handle.net/2078.1/278272

He, Jingyang ; Alaerts, Louis ; Wang, Yu ; Trinquet, Victor ; Yoshida, Suguru ; Yennawar, Hemant ; Sanni, Victor ; Claes, Romain ; Katzbaer, Rowan ; Krysko, Evan ; Sarker, Saugata ; Schaak, Raymond E. ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Mao, Zhiqiang ; Gopalan, Venkatraman. Computationally-driven discovery of second harmonic generation in EuBa3 (B3O6)3 through inversion symmetry breaking. In: Optical Materials Express, Vol. 13, no.12, p. 3416 (2023). doi:10.1364/ome.497727.

http://hdl.handle.net/2078.1/279895

Cardia, Roberto ; Dardenne, Nicolas ; Mula, Guido ; Pinna, Elisa ; Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Cappellini, Giancarlo. First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules. In: The Journal of Physical Chemistry A, Vol. 127, no.51, p. 10797-10806 (2023). doi:10.1021/acs.jpca.3c04898.

http://hdl.handle.net/2078.1/284002

Broberg, Danny ; Bystrom, Kyle ; Srivastava, Shivani ; Dahliah, Diana ; Williamson, Benjamin A. D. ; Weston, Leigh ; Scanlon, David O. ; Rignanese, Gian-Marco ; Dwaraknath, Shyam ; Varley, Joel ; Persson, Kristin A. ; Asta, Mark ; Hautier, Geoffroy. High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications. In: npj Computational Materials, Vol. 9, no.1, p. - (2023). doi:10.1038/s41524-023-01015-6.

http://hdl.handle.net/2078.1/275482

Cruz, Patrick James ; De Breuck, Pierre-Paul ; Rignanese, Gian-Marco ; Glinel, Karine ; Jonas, Alain M.. Influence of roughness and coating on the rebound of droplets on fabrics. In: Surfaces and Interfaces, Vol. 36, no.-, p. 102524 (2023). doi:10.1016/j.surfin.2022.102524.

http://hdl.handle.net/2078.1/268619

Willis, Joe ; Claes, Romain ; Zhou, Qi ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Scanlon, David O.. Limits to Hole Mobility and Doping in Copper Iodide. In: Chemistry of Materials, Vol. 35, no.21, p. 8995-9006 (2023). doi:10.1021/acs.chemmater.3c01628.

http://hdl.handle.net/2078.1/284004

Wang, Zhiqi ; Gong, Yutong ; Evans, Matthew ; Yan, Yujing ; Wang, Shiyao ; Miao, Nanxi ; Zheng, Ruiheng ; Rignanese, Gian-Marco ; Wang, Junjie. Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities. In: Journal of the American Chemical Society, Vol. 145, no.48, p. 26412-26424 (2023). doi:10.1021/jacs.3c10538.

http://hdl.handle.net/2078.1/284070

He, Jingyang ; Guan, Yingdong ; Trinquet, Victor ; Brunin, Guillaume ; Wang, Ke ; Robinson, Robert ; Zu, Rui ; Yoshida, Suguru ; Lee, Seng Huat ; Wang, Yu ; Zhu, Yanglin ; Rignanese, Gian-Marco ; Mao, Zhiqiang ; Gopalan, Venkatraman. MgSiP2: An Infrared Nonlinear Optical Crystal with a Large Non‐Resonant Phase‐Matchable Second Harmonic Coefficient and High Laser Damage Threshold. In: Advanced Optical Materials, Vol. -, no.-, p. 2301060 (2023). doi:10.1002/adom.202301060.

http://hdl.handle.net/2078.1/278278

Marazzi, Enrico ; Ghojavand, Ali ; Pirard, Jérémie ; Petretto, Guido ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Modeling symmetric and defect-free carbon schwarzites into various zeolite templates. In: Carbon, Vol. 215, no.-, p. 118385 (2023). doi:10.1016/j.carbon.2023.118385.

http://hdl.handle.net/2078.1/278086

Ghiringhelli, Luca M. ; Baldauf, Carsten ; Bereau, Tristan ; Brockhauser, Sandor ; Carbogno, Christian ; Chamanara, Javad ; Cozzini, Stefano ; Curtarolo, Stefano ; Draxl, Claudia ; Dwaraknath, Shyam ; Fekete, Ádám ; Kermode, James ; Koch, Christoph T. ; Kühbach, Markus ; Ladines, Alvin Noe ; Lambrix, Patrick ; Himmer, Maja-Olivia ; Levchenko, Sergey V. ; Oliveira, Micael ; Michalchuk, Adam ; Miller, Ronald E. ; Onat, Berk ; Pavone, Pasquale ; Pizzi, Giovanni ; Regler, Benjamin ; Rignanese, Gian-Marco ; Schaarschmidt, Jörg ; Scheidgen, Markus ; Schneidewind, Astrid ; Sheveleva, Tatyana ; Su, Chuanxun ; Usvyat, Denis ; Valsson, Omar ; Wöll, Christof ; Scheffler, Matthias. Shared metadata for data-centric materials science. In: Scientific Data, Vol. 10, no.1, p. - (2023). doi:10.1038/s41597-023-02501-8.

http://hdl.handle.net/2078.1/278280

Feng, Shuang ; Yao, Yufang ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco ; Wang, Junjie. h-MBenes (M/B = 1:1) as Promising Electrocatalysts for Nitrogen Reduction Reaction: A Theoretical Study. In: Chemistry of Materials, Vol. 35, no.21, p. 9019-9028 (2023). doi:10.1021/acs.chemmater.3c01656.

http://hdl.handle.net/2078.1/284005

Liu, Xiaotong ; De Breuck, Pierre-Paul ; Wang, Linghui ; Rignanese, Gian-Marco. A simple denoising approach to exploit multi-fidelity data for machine learning materials properties. In: npj Computational Materials, Vol. 8, no.1, p. 233 (2022). doi:10.1038/s41524-022-00925-1.

http://hdl.handle.net/2078.1/268185

De Breuck, Pierre-Paul ; Heymans, Grégoire ; Rignanese, Gian-Marco. Accurate experimental band gap predictions with multifidelity correction learning. In: Journal of Materials Informatics, Vol. 2, no.3, p. 10 (2022). doi:10.20517/jmi.2022.13.

http://hdl.handle.net/2078.1/264057

Claes, Romain ; Brunin, Guillaume ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities. In: Physical Review B, Vol. 106, no.9, p. 094302 (2022). doi:10.1103/physrevb.106.094302.

http://hdl.handle.net/2078.1/265389

George, Janine ; Petretto, Guido ; Naik, Aakash ; Esters, Marco ; Jackson, Adam J. ; Nelson, Ryky ; Dronskowski, Richard ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Automated Bonding Analysis with Crystal Orbital Hamilton Populations. In: ChemPlusChem, Vol. -, no.-, p. e202200123 (2022). doi:10.1002/cplu.202200123.

http://hdl.handle.net/2078.1/263172

Ramkumar, Sriram P. ; Petretto, Guido ; Chen, Wei ; Pereira Coutada Miranda, Henrique ; Gonze, Xavier ; Rignanese, Gian-Marco. First-principles investigation of CZTS Raman spectra. In: Physical Review Materials, Vol. 6, no.3, p. 035403 (2022). doi:10.1103/physrevmaterials.6.035403.

http://hdl.handle.net/2078.1/259689

Chen, Wei ; Griffin, Sinéad M. ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Nonunique fraction of Fock exchange for defects in two-dimensional materials. In: Physical Review B, Vol. 106, no.16, p. L161107 (2022). doi:10.1103/physrevb.106.l161107.

http://hdl.handle.net/2078.1/265995

He, Jingyang ; Lee, Seng Huat ; Naccarato, Francesco ; Brunin, Guillaume ; Zu, Rui ; Wang, Yuanxi ; Miao, Leixin ; Wang, Huaiyu ; Alem, Nasim ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Mao, Zhiqiang ; Gopalan, Venkatraman. SnP2S6: A Promising Infrared Nonlinear Optical Crystal with Strong Nonresonant Second Harmonic Generation and Phase-Matchability. In: ACS Photonics, Vol. 9, no.5, p. 1724-1732 (2022). doi:10.1021/acsphotonics.2c00131.

http://hdl.handle.net/2078.1/263170

Faceira, Brandon ; Teule-Gay, Lionel ; Rignanese, Gian-Marco ; Rougier, Aline. Toward the Prediction of Electrochromic Properties of WO₃ Films: Combination of Experimental and Machine Learning Approaches. In: The Journal of Physical Chemistry Letters, Vol. 13, no.34, p. 8111-8115 (2022). doi:10.1021/acs.jpclett.2c02248.

http://hdl.handle.net/2078.1/264904

Wan, Gang ; Freeland, John W. ; Kloppenburg, Jan ; Petretto, Guido ; Nelson, Jocienne N. ; Kuo, Ding-Yuan ; Sun, Cheng-Jun ; Wen, Jianguo ; Diulus, J. Trey ; Herman, Gregory S. ; Dong, Yongqi ; Kou, Ronghui ; Sun, Jingying ; Chen, Shuo ; Shen, Kyle M. ; Schlom, Darrell G. ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Fong, Dillon D. ; Feng, Zhenxing ; Zhou, Hua ; Suntivich, Jin. Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization. In: Science Advances, Vol. 7, no.2, p. eabc7323 (2021). doi:10.1126/sciadv.abc7323.

http://hdl.handle.net/2078.1/240832

Huber, Sebastiaan P. ; Bosoni, Emanuele ; Bercx, Marnik ; Bröder, Jens ; Degomme, Augustin ; Dikan, Vladimir ; Eimre, Kristjan ; Flage-Larsen, Espen ; Garcia, Alberto ; Genovese, Luigi ; Gresch, Dominik ; Johnston, Conrad ; Petretto, Guido ; Poncé, Samuel ; Rignanese, Gian-Marco ; Sewell, Christopher J. ; Smit, Berend ; Tseplyaev, Vasily ; Uhrin, Martin ; Wortmann, Daniel ; Yakutovich, Aliaksandr V. ; Zadoks, Austin ; Zarabadi-Poor, Pezhman ; Zhu, Bonan ; Marzari, Nicola ; Pizzi, Giovanni. Common workflows for computing material properties using different quantum engines. In: npj Computational Materials, Vol. 7, no.136, p. 12 (2021). doi:10.1038/s41524-021-00594-6.

http://hdl.handle.net/2078.1/251860

Perez, Christopher J. ; Wood, Maxwell ; Ricci, Francesco ; Yu, Guodong ; Vo, Trinh ; Bux, Sabah K. ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Snyder, G. Jeffrey ; Kauzlarich, Susan M.. Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11. In: Science Advances, Vol. 7, no.4, p. eabe9439 (2021). doi:10.1126/sciadv.abe9439.

http://hdl.handle.net/2078.1/242225

Posada Pérez, Sergio ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Effect of Aqueous Electrolytes on LiCoO2 Surfaces: Role of Proton Adsorption on Oxygen Vacancy Formation. In: The Journal of Physical Chemistry C, Vol. 126, no.1, p. 110-119 (2021). doi:10.1021/acs.jpcc.1c09348.

http://hdl.handle.net/2078.1/256926

Hensling, Felix V. E. ; Dahliah, Diana ; Dulal, Prabin ; Singleton, Patrick ; Sun, Jiaxin ; Schubert, Jürgen ; Paik, Hanjong ; Subedi, Indra ; Subedi, Biwas ; Rignanese, Gian-Marco ; Podraza, Nikolas J. ; Hautier, Geoffroy ; Schlom, Darrell G.. Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping. In: APL Materials, Vol. 9, no.5, p. 051113 (2021). doi:10.1063/5.0049334.

http://hdl.handle.net/2078.1/246383

Markov, Maxim ; Alaerts, Louis ; Pereira Coutada Miranda, Henrique ; Petretto, Guido ; Chen, Wei ; George, Janine ; Bousquet, Eric ; Ghosez, Philippe ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures. In: Proceedings of the National Academy of Sciences, Vol. 118, no.17, p. e2026020118 (2021). doi:10.1073/pnas.2026020118.

http://hdl.handle.net/2078.1/245600

Farris, Roberta ; Ricci, Francesco ; Casu, Giulio ; Dahliah, Diana ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Fiorentini, Vincenzo. Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO. In: Physical Review Materials, Vol. 5, no.12, p. 125406 (2021). doi:10.1103/physrevmaterials.5.125406.

http://hdl.handle.net/2078.1/255117

Dahliah, Diana ; Brunin, Guillaume ; George, Janine ; Ha, Viet-Anh ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers. In: Energy & Environmental Science, Vol. 14, no.9, p. 5057-5073 (2021). doi:10.1039/d1ee00801c.

http://hdl.handle.net/2078.1/251859

Roisin, Nicolas ; Brunin, Guillaume ; Rignanese, Gian-Marco ; Flandre, Denis ; Raskin, Jean-Pierre. Indirect light absorption model for highly strained silicon infrared sensors. In: Journal of Applied Physics, Vol. 30, no.5, p. 30 (2021). doi:10.1063/5.0057350 (Accepté/Sous presse).

http://hdl.handle.net/2078.1/249729

Posada Pérez, Sergio ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Influence of Stacking on H+ Intercalation in Layered ACoO2 (A = Li, Na) Cathode Materials and Implications for Aqueous Li-Ion Batteries: A First-Principles Investigation. In: Chemistry of Materials, Vol. 33, no.17, p. 6942-6954 (2021). doi:10.1021/acs.chemmater.1c01887.

http://hdl.handle.net/2078.1/251958

De Breuck, Pierre-Paul ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet. In: npj Computational Materials, Vol. 7, no.1, p. 83- (2021). doi:10.1038/s41524-021-00552-2.

http://hdl.handle.net/2078.1/247988

Andersen, Casper W. ; Armiento, Rickard ; Blokhin, Evgeny ; Conduit, Gareth J. ; Dwaraknath, Shyam ; Evans, Matthew ; Fekete, Adam ; Gopakumar, Abhijith ; Gražulis, Saulius ; Merkys, Andrius ; Mohamed, Fawzi ; Oses, Corey ; Pizzi, Giovanni ; Rignanese, Gian-Marco ; Scheidgen, Markus ; Talirz, Leopold ; Toher, Cormac ; Winston, Donald ; Aversa, Rossella ; Choudhary, Kamal ; Colinet, Pauline ; Curtarolo, Stefano ; Di Stefano, Davide ; Draxl, Claudia ; Er, Suleyman ; Esters, Marco ; Fornari, Marco ; Giantomassi, Matteo ; Govoni, Marco ; Hautier, Geoffroy ; Hegde, Vinay ; Horton, Matthew K. ; Huck, Patrick ; Huhs, Georg ; Hummelshøj, Jens ; Kariryaa, Ankit ; Kozinsky, Boris ; Kumbhar, Snehal ; Liu, Mohan ; Marzari, Nicola ; Morris, Andrew J. ; Mostofi, Arash A. ; Persson, Kristin A. ; Petretto, Guido ; Purcell, Thomas ; Ricci, Francesco ; Rose, Frisco ; Scheffler, Matthias ; Speckhard, Daniel ; Uhrin, Martin ; Vaitkus, Antanas ; Villars, Pierre ; Waroquiers, David ; Wolverton, Chris ; Wu, Michael ; Yang, Xiaoyu. OPTIMADE, an API for exchanging materials data. In: Scientific Data, Vol. 8, no.1, p. - (2021). doi:10.1038/s41597-021-00974-z.

http://hdl.handle.net/2078.1/249965

Chen, Wei ; Dahliah, Diana ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Origin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder. In: Energy & Environmental Science, Vol. -, no.-, p. - (2021). doi:10.1039/d1ee00260k.

http://hdl.handle.net/2078.1/246462

Shukla, Sudhanshu ; Sood, Mohit ; Adeleye, Damilola ; Peedle, Sean ; Kusch, Gunnar ; Dahliah, Diana ; Melchiorre, Michele ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Oliver, Rachel ; Siebentritt, Susanne. Over 15% efficient wide-band-gap Cu(In,Ga)S2 solar cell: Suppressing bulk and interface recombination through composition engineering. In: Joule, (2021). doi:10.1016/j.joule.2021.05.004.

http://hdl.handle.net/2078.1/248066

De Breuck, Pierre-Paul ; Evans, Matthew ; Rignanese, Gian-Marco. Robust model benchmarking and bias-imbalance in data-driven materials science: a case study on MODNet. In: Journal of Physics: Condensed Matter, Vol. 33, no.40, p. 404002 (2021). doi:10.1088/1361-648x/ac1280.

http://hdl.handle.net/2078.1/249927

Nait Saada, Tamazouzt ; Pang, Liuqing ; Sravan Kumar, Kilaparthi ; H.B. Dourado, André ; D. Germano, Lucas ; D. Vicentini, Eduardo ; P.L. Batista, Ana ; G.S. de Oliveira-Filho, Antonio ; Dumeignil, Franck ; Paul, Sébastien ; Wojcieszak, Robert ; Melinte, Sorin ; Sandu, Georgiana ; Petretto, Guido ; Rignanese, Gian-Marco ; Henrique Braga, Adriano ; F. Rosado, Taissa ; Meziane, Dalila ; Boukherroub, Rabah ; I. Córdoba de Torresi, Susana ; G.M. da Silva, Anderson ; Szunerits, Sabine. The importance of the shape of Cu2O nanocrystals on plasmon-enhanced oxygen evolution reaction in alkaline media. In: Electrochimica Acta, Vol. 390, p. 138810 (2021). doi:10.1016/j.electacta.2021.138810.

http://hdl.handle.net/2078.1/249120

Romero, Aldo H. ; Allan, Douglas C. ; Amadon, Bernard ; Antonius, Gabriel ; Applencourt, Thomas ; Baguet, Lucas ; Bieder, Jordan ; Bottin, François ; Bouchet, Johann ; Bousquet, Eric ; Bruneval, Fabien ; Brunin, Guillaume ; Caliste, Damien ; Côté, Michel ; Denier, Jules ; Dreyer, Cyrus ; Ghosez, Philippe ; Giantomassi, Matteo ; Gillet, Yannick ; Gingras, Olivier ; Hamann, Donald R. ; Hautier, Geoffroy ; Jollet, François ; Jomard, Gérald ; Martin, Alexandre ; Pereira Coutada Miranda, Henrique ; Francesco Naccarato ; Petretto, Guido ; Pike, Nicholas A. ; Planes, Valentin ; Prokhorenko, Sergei ; Rangel, Tonatiuh ; Ricci, Fabio ; Rignanese, Gian-Marco ; Royo, Miquel ; Stengel, Massimiliano ; Torrent, Marc ; van Setten, Michiel ; Van Troeye, Benoit ; Verstraete, Matthieu J. ; Wiktor, Julia ; Zwanziger, Josef W. ; Gonze, Xavier. ABINIT: Overview and focus on selected capabilities. In: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020). doi:10.1063/1.5144261.

http://hdl.handle.net/2078.1/228535

Ha, Viet-anh ; Karasulu, Bora ; Maezono, Ryo ; Brunin, Guillaume ; Varley, Joel Basile ; Rignanese, Gian-Marco ; Monserrat, Bartomeu ; Hautier, Geoffroy. Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling. In: Physical Review Materials, Vol. 4, no.6, p. 065401 (2020). doi:10.1103/physrevmaterials.4.065401.

http://hdl.handle.net/2078.1/230211

Waroquiers, David ; George, Janine ; Horton, Matthew ; Schenk, Stephan ; Persson, Kristin A. ; Rignanese, Gian-Marco ; Gonze, Xavier ; Hautier, Geoffroy. ChemEnv: a fast and robust coordination environment identification tool. In: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 76, no.4, p. 683-695 (2020). doi:10.1107/s2052520620007994.

http://hdl.handle.net/2078.1/232058

Dahliah, Diana ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Defect compensation in the p-type transparent oxide Ba2BiTaO6. In: Journal of Materials Chemistry C, Vol. 8, p. 9352-9357 (2020). doi:10.1039/c9tc06919d.

http://hdl.handle.net/2078.1/231671

Brunin, Guillaume ; Pereira Coutada Miranda, Henrique ; Giantomassi, Matteo ; Royo, Miquel ; Stengel, Massimiliano ; Verstraete, Matthieu J. ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. In: Physical Review Letters, Vol. 125, no.13, p. 136601 (2020). doi:10.1103/physrevlett.125.136601.

http://hdl.handle.net/2078.1/235872

He, Lianhua ; Liu, Fang ; Li, Ju ; Rignanese, Gian-Marco ; Zhou, Aihui. First-principles investigation of monatomic gold wires under tension. In: Computational Materials Science, Vol. 171, no.-, p. 109226 (2020). doi:10.1016/j.commatsci.2019.109226.

http://hdl.handle.net/2078.1/220072

Ricci, Francesco ; Dunn, Alexander ; Jain, Anubhav ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Gapped metals as thermoelectric materials revealed by high-throughput screening. In: Journal of Materials Chemistry A, Vol. 8, no.34, p. 17579-17594 (2020). doi:10.1039/d0ta05197g.

http://hdl.handle.net/2078.1/235499

Kumar, Vishank ; Di Stefano, Davide ; Rignanese, Gian-Marco ; Gonze, Xavier. Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity. In: The Journal of Chemical Physics, Vol. 152, no.24, p. 244101 (2020). doi:10.1063/5.0007648.

http://hdl.handle.net/2078.1/231672

Brunin, Guillaume ; Pereira Coutada Miranda, Henrique ; Giantomassi, Matteo ; Royo, Miquel ; Stengel, Massimiliano ; Verstraete, Matthieu J. ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. In: Physical Review B, Vol. 102, no.9, p. 094308 (2020). doi:10.1103/physrevb.102.094308.

http://hdl.handle.net/2078.1/235874

Rangel, Tonatiuh ; Del Ben, Mauro ; Varsano, Daniele ; Antonius, Gabriel ; Bruneval, Fabien ; da Jornada, Felipe H. ; van Setten, Michiel ; Orhan, Okan K. ; O’Regan, David D. ; Canning, Andrew ; Ferretti, Andrea ; Marini, Andrea ; Rignanese, Gian-Marco ; Deslippe, Jack ; Louie, Steven G. ; Neaton, Jeffrey B.. Reproducibility in G0W0 calculations for solids. In: Computer Physics Communications, Vol. 255, no.-, p. 107242 (2020). doi:10.1016/j.cpc.2020.107242.

http://hdl.handle.net/2078.1/231673

Liu, Xiaotong ; Zhang, Tianfu ; Yang, Tao ; Liu, Xiulei ; Song, Xin ; Yang, Yong ; Li, Ning ; Rignanese, Gian-Marco ; Li, Yongwang ; Wen, Xiaodong. Solving Chemistry Problems via an End-to-End Approach: A Proof of Concept. In: The Journal of Physical Chemistry A, Vol. 124, no.42, p. 8866-8873 (2020). doi:10.1021/acs.jpca.0c06319.

http://hdl.handle.net/2078.1/236928

Gonze, Xavier ; Amadon, Bernard ; Antonius, Gabriel ; Arnardi, Frédéric ; Baguet, Lucas ; Beuken, Jean-Michel ; Bieder, Jordan ; Bottin, François ; Bouchet, Johann ; Bousquet, Eric ; Brouwer, Nils ; Bruneval, Fabien ; Brunin, Guillaume ; Cavignac, Théo ; Charraud, Jean-Baptiste ; Chen, Wei ; Côté, Michel ; Cottenier, Stefaan ; Denier, Jules ; Geneste, Grégory ; Ghosez, Philippe ; Giantomassi, Matteo ; GILLET, YANNICK ; Gingras, Olivier ; Hamann, Donald R. ; Hautier, Geoffroy ; He, Xu ; Helbig, Nicole ; Holzwarth, Natalie ; Jia, Yongchao ; Jollet, François ; Lafargue-Dit-Hauret, William ; Lejaeghere, Kurt ; Marques, Miguel A.L. ; Martin, Alexandre ; Martins, Cyril ; Pereira Coutada Miranda, Henrique ; Naccarato, Francesco ; Persson, Kristin ; Petretto, Guido ; Planes, Valentin ; Pouillon, Yann ; Prokhorenko, Sergei ; Ricci, Fabio ; Rignanese, Gian-Marco ; Romero, Aldo H. ; Schmitt, Michael Marcus ; Torrent, Marc ; van Setten, Michiel ; Van Troeye, Benoit ; Verstraete, Matthieu J. ; Zérah, Gilles ; Zwanziger, Josef W.. The Abinit project: Impact, environment and recent developments. In: Computer Physics Communications, Vol. 248, no.-, p. 107042 (2020). doi:10.1016/j.cpc.2019.107042.

http://hdl.handle.net/2078.1/225653

George, Janine ; Waroquiers, David ; Di Stefano, Davide ; Petretto, Guido ; Rignanese, Gian-Marco ; Hautier, Geoffroy. The Limited Predictive Power of the Pauling Rules. In: Angewandte Chemie International Edition, Vol. 59, no.2-9, p. - (2020). doi:10.1002/anie.202000829.

http://hdl.handle.net/2078.1/228427

Ha, Viet Anh ; Yu, Guodong ; Ricci, Francesco ; Dahliah, Diana ; van Setten, Michiel ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Computationally driven high-throughput identification of CaTe and Li3Sb as promising candidates for high-mobility p -type transparent conducting materials. In: Physical Review Materials, Vol. 3, no.3, p. 034601 (2019). doi:10.1103/physrevmaterials.3.034601.

http://hdl.handle.net/2078.1/214712

Hadke, Shreyash ; Chen, Wei ; Tan, Joel Ming Rui ; Guc, Maxim ; Izquierdo-Roca, Victor ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Wong, Lydia Helena. Effect of Cd on cation redistribution and order-disorder transition in Cu2(Zn,Cd)SnS4. In: Journal of Materials Chemistry A, Vol. 7, no.47, p. 26927-26933 (2019). doi:10.1039/c9ta09572a.

http://hdl.handle.net/2078.1/224787

Brunin, Guillaume ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-performance transparent conducting oxides through small-polaron transport. In: Physical Review Materials, Vol. 3, no.6, p. 064602 (2019). doi:10.1103/physrevmaterials.3.064602.

http://hdl.handle.net/2078.1/217531

Chen, Wei ; George, Janine ; Varley, Joel B. ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. In: npj Computational Materials, Vol. 5, no.1, p. - (2019). doi:10.1038/s41524-019-0208-x.

http://hdl.handle.net/2078.1/218095

Kuo, Jimmy Jiahong ; Aydemir, Umut ; Pöhls, Jan-Hendrik ; Zhou, Fei ; Yu, Guodong ; Faghaninia, Alireza ; Ricci, Francesco ; White, Mary Anne ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Jain, Anubhav ; Snyder, G. Jeffrey. Origins of ultralow thermal conductivity in 1-2-1-4 quaternary selenides. In: Journal of Materials Chemistry A, Vol. 7, no.6, p. 2589-2596 (2019). doi:10.1039/c8ta09660k.

http://hdl.handle.net/2078.1/213612

Prandini, Gianluca ; Rignanese, Gian-Marco ; Marzari, Nicola. Photorealistic modelling of metals from first principles. In: npj Computational Materials, Vol. 5, no.1, p. - (2019). doi:10.1038/s41524-019-0266-0.

http://hdl.handle.net/2078.1/224791

Naccarato, Francesco ; Ricci, Francesco ; Suntivich, Jin ; Hautier, Geoffroy ; Wirtz, Ludger ; Rignanese, Gian-Marco. Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study. In: Physical Review Materials, Vol. 3, no. 4, p. 044602 (2019). doi:10.1103/physrevmaterials.3.044602.

http://hdl.handle.net/2078.1/215084

Brunin, Guillaume ; Ricci, Francesco ; Ha, Viet Anh ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Transparent conducting materials discovery using high-throughput computing. In: npj Computational Materials, Vol. 5, no. 1 (2019). doi:10.1038/s41524-019-0200-5.

http://hdl.handle.net/2078.1/217533

Dardenne, Nicolas ; Hautier, Geoffroy ; Gohy, Jean-François ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries. In: Computational Materials Science, Vol. 143, p. 27-31 (2018). doi:10.1016/j.commatsci.2017.10.038.

http://hdl.handle.net/2078.1/189267

Peng, Wanyue ; Petretto, Guido ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Zevalkink, Alexandra. An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure. In: Joule, (2018). doi:10.1016/j.joule.2018.06.014 (Accepté/Sous presse).

http://hdl.handle.net/2078.1/201075

Petretto, Guido ; Gonze, Xavier ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective. In: Computational Materials Science, Vol. 144, p. 331-337 (2018). doi:10.1016/j.commatsci.2017.12.040.

http://hdl.handle.net/2078.1/191940

Burton, Lee ; Ricci, Francesco ; Chen, Wei ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-Throughput Identification of Electrides from All Known Inorganic Materials. In: Chemistry of Materials, Vol. -, no.-, p. - (2018). doi:10.1021/acs.chemmater.8b02526.

http://hdl.handle.net/2078.1/204766

Petretto, Guido ; Dwaraknath, Shyam ; Pereira Coutada Miranda, Henrique ; Winston, Donald ; Giantomassi, Matteo ; van Setten, Michiel ; Gonze, Xavier ; Persson, Kristin A. ; Hautier, Geoffroy ; Rignanese, Gian-Marco. High-throughput density-functional perturbation theory phonons for inorganic materials. In: Scientific Data, Vol. 5, no.-, p. 180065 (2018). doi:10.1038/sdata.2018.65.

http://hdl.handle.net/2078.1/197466

Poyyapakkam Ramkumar, Sriram ; Miglio, Anna ; van Setten, Michiel ; Waroquiers, David ; Hautier, Geoffroy ; Rignanese, Gian-Marco. Insights into cation disorder and phase transitions in CZTS from a first-principles approach. In: Physical Review Materials, Vol. 2, no.8, p. 085403 (2018). doi:10.1103/physrevmaterials.2.085403.

http://hdl.handle.net/2078.1/201600

Lherbier, Aurélien ; Vander Marcken, Gil ; Van Troeye, Benoît ; Botello-Méndez, Andrés Rafael ; Adjizian, Jean Joseph ; Hautier, Geoffroy ; Gonze, Xavier ; Rignanese, Gian-Marco ; Charlier, Jean-Christophe. Lithiation properties of sp2 carbon allotropes. In: Physical Review Materials, Vol. 2, no.8, p. 085408 (2018). doi:10.1103/physrevmaterials.2.085408.

http://hdl.handle.net/2078.1/203763

Chen, Wei ; Miceli, Giacomo ; Rignanese, Gian-Marco ; Pasquarello, Alfredo. Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators. In: Physical Review Materials, Vol. 2, no. 7, p. 073803 (2018). doi:10.1103/physrevmaterials.2.073803.

http://hdl.handle.net/2078.1/201367

Maier, S. ; Ohno, S. ; Yu, Guodong ; Kang, S. D. ; Chasapis, T. C. ; Ha, Viet Anh ; Miller, S. A. ; Berthebaud, D. ; Kanatzidis, M. G. ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Snyder, G. J. ; Gascoin, F.. Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1). In: Chemistry of Materials, Vol. 30, p. 174-184 (2017). doi:10.1021/acs.chemmater.7b04123.

http://hdl.handle.net/2078.1/192325

van Setten, Michiel ; Giantomassi, Matteo ; Bousquet, Eric ; Verstraete, Matthieu J. ; Hamann, Donald R. ; Gonze, Xavier ; Rignanese, Gian-Marco. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table. In: Computer Physics Communications, Vol. 226, p. 39-54. doi:10.1016/j.cpc.2018.01.012.

http://hdl.handle.net/2078.1/193346

Faghaninia, Alireza ; Yu, Guodong ; Aydemir, Umut ; Wood, Max ; Rignanese, Gian-Marco ; Snyder, G. Jeffrey ; Hautier, Geoffroy ; Jain, Anubhav. A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions. In: Physical Chemistry Chemical Physics, Vol. 19, no.9, p. 6743-6756 (2017). doi:10.1039/c7cp00437k.

http://hdl.handle.net/2078.1/183206

Pan, Yan ; Dai, Xiaoying ; de Gironcoli, Stefano ; Gong, Xin-Gao ; Rignanese, Gian-Marco ; Zhou, Aihui. A parallel orbital-updating based plane-wave basis method for electronic structure calculations. In: Journal of Computational Physics, Vol. 348, no. -, p. 482-492 (2017). doi:10.1016/j.jcp.2017.07.033.

http://hdl.handle.net/2078.1/187009

Ricci, Francesco ; Aydemir, Umut ; Snyder, G. Jeffrey ; Rignanese, Gian-Marco ; Jain, Anubhav ; Hautier, Geoffroy. An ab initio electronic transport database for inorganic materials. In: Scientific Data, Vol. 4, no. ., p. 170085 (2017). doi:10.1038/sdata.2017.85.

http://hdl.handle.net/2078.1/186202

van Setten, Michiel ; Giantomassi, Matteo ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations. In: Physical Review B, Vol. 96, no.15, p. 155207 (2017). doi:10.1103/PhysRevB.96.155207.

http://hdl.handle.net/2078.1/188241

Van Troeye, Benoît ; van Setten, Michiel ; Giantomassi, Matteo ; Torrent, Marc ; Rignanese, Gian-Marco ; Gonze, Xavier. First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.2, p. 024112 (1 January 2017). doi:10.1103/PhysRevB.95.024112.

http://hdl.handle.net/2078.1/181859

Varley, Joel B. ; Miglio, Anna ; Ha, Viet Anh ; van Setten, Michiel ; Rignanese, Gian-Marco ; Hautier, Geoffroy. High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide. In: Chemistry of Materials, Vol. 29, no. 6, p. 2568-2573 (2017). doi:10.1021/acs.chemmater.6b04663.

http://hdl.handle.net/2078.1/181365

Rangel, T. ; Ferretti, A. ; Olevano, Valério ; Rignanese, Gian-Marco. Many-body correlations and coupling in benzene-dithiol junctions. In: Physical review. B, Condensed matter and materials physics, Vol. 95, no.11, p. 115137 (21/03/2017). doi:10.1103/PhysRevB.95.115137.

http://hdl.handle.net/2078.1/183754

Pöhls, Jan-Hendrik ; Faghaninia, Alireza ; Petretto, Guido ; Aydemir, Umut ; Ricci, Francesco ; Li, Guodong ; Wood, Max ; Ohno, Saneyuki ; Hautier, Geoffroy ; Snyder, G. Jeffrey ; Rignanese, Gian-Marco ; Jain, Anubhav ; White, Mary Anne. Metal phosphides as potential thermoelectric materials. In: Journal of Materials Chemistry C, Vol. 5, p. 12441-12456 (2017). doi:10.1039/c7tc03948d.

http://hdl.handle.net/2078.1/191265

Pike, Nicholas A. ; Van Troeye, Benoît ; Dewandre, Antoine ; Petretto, Guido ; Gonze, Xavier ; Rignanese, Gian-Marco ; Verstraete, Matthieu J.. Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. In: Physical Review B, Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017). doi:10.1103/PhysRevB.95.201106.

http://hdl.handle.net/2078.1/185375

Waroquiers, David ; Gonze, Xavier ; Rignanese, Gian-Marco ; Welker-Nieuwoudt, Cathrin ; Rosowski, Frank ; Göbel, Michael ; Schenk, Stephan ; Degelmann, Peter ; André, Rute ; Glaum, Robert ; Hautier, Geoffroy. Statistical Analysis of Coordination Environments in Oxides. In: Chemistry of Materials, Vol. 29, no.19, p. 8346-8360 (2017). doi:10.1021/acs.chemmater.7b02766.

http://hdl.handle.net/2078.1/188153

Ha, Viet Anh ; Ricci, Francesco ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Structural design principles for low hole effective mass s-orbital-based p-type oxides. In: Journal of Materials Chemistry C, Vol. 5, p. 5772-5779 (2017). doi:10.1039/c7tc00528h.

http://hdl.handle.net/2078.1/184218

Dardenne, Nicolas ; Cardia, Roberto ; Li, Jing ; Malloci, Giuliano ; Cappellini, Giancarlo ; Blase, Xavier ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 121, no.44, p. 24480-24488 (2017). doi:10.1021/acs.jpcc.7b08601.

http://hdl.handle.net/2078.1/189183

A. Pérez-Osorio, Miguel ; Champagne, Aurélie ; Zacharias, Marios ; Rignanese, Gian-Marco ; Giustino, Feliciano. Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic−Inorganic Halide Perovskite CH3NH3PbI3. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 121, no.34, p. 18459−18471 (August 4, 2017). doi:10.1021/acs.jpcc.7b07121.

http://hdl.handle.net/2078.1/187599

Morari, C. ; Buimaga-Iarinca, L. ; Rungger, I. ; Sanvito, S. ; Melinte, Sorin ; Rignanese, Gian-Marco. Charge and spin transport in single and packed ruthenium-terpyridine molecular devices: Insight from first-principles calculations. In: Scientific Reports, Vol. 6, p. 31856 (2016). doi:10.1038/srep31856.

http://hdl.handle.net/2078.1/176438

Cardia, R. ; Malloci, G. ; Rignanese, Gian-Marco ; Blase, X. ; Molteni, E. ; Cappellini, G.. Electronic and optical properties of hexathiapentacene in the gas and crystal phases. In: Physical review. B, Condensed matter and materials physics, Vol. 93, no. 23, p. 235132 (2016). doi:10.1103/PhysRevB.93.235132.

http://hdl.handle.net/2078.1/175670

Poyyapakkam Ramkumar, Sriram ; Gillet, Yannick ; Miglio, Anna ; van Setten, Michiel ; Gonze, Xavier ; Rignanese, Gian-Marco. First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4. In: Physical review B, Vol. 94, no.224302, p. 1-10 (08/12/2016). doi:10.1103/PhysRevB.94.224302.

http://hdl.handle.net/2078.1/179027

Ha, Viet Anh ; Waroquiers, David ; Rignanese, Gian-Marco ; Hautier, Geoffroy. Influence of the “second gap” on the transparency of transparent conducting oxides: An ab initio study. In: Applied Physics Letters, Vol. 108, no.20, p. 201902 (2016). doi:10.1063/1.4950803.

http://hdl.handle.net/2078.1/174304

Tang, Runbang ; Nie, Yuefeng ; Kawasaki, Jason K. ; Kuo, Ding-Yuan ; Petretto, Guido ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Shen, Kyle M. ; Schlom, Darrell G. ; Suntivich, Jin. Oxygen evolution reaction electrocatalysis on SrIrO3grown using molecular beam epitaxy. In: Journal of Materials Chemistry A, (2016). doi:10.1039/C5TA09530A.

http://hdl.handle.net/2078.1/172146

Gonze, Xavier ; Jollet, F. ; Abreu Araujo, Flavio ; Adams, D. ; Amadon, B. ; Applencourt, T. ; Audouze, C. ; Beuken, Jean-Michel ; Bieder, J. ; Bokhanchuk, A. ; Bousquet, E. ; Bruneval, F. ; Caliste, D. ; Côté, M. ; Dahm, F. ; Da Pieve, Fabiana ; Delaveau, M. ; Di Gennaro, M. ; Dorado, B. ; Espejo, C. ; Geneste, G. ; Genovese, L. ; Gerossier, A. ; Giantomassi, Matteo ; Gillet, Yannick ; Hamann, D.R. ; He, L. ; Jomard, G. ; Laflamme Janssen, Jonathan ; Le Roux, Stéphane ; Levitt, A. ; Lherbier, Aurélien ; Liu, F. ; Lukačević, I. ; Martin, A. ; Martins, C. ; Oliveira, M.J.T. ; Poncé, Samuel ; Pouillon, Y. ; Rangel, T. ; Rignanese, Gian-Marco ; Romero, A.H. ; Rousseau, B. ; Rubel, O. ; Shukri, A.A. ; Stankovski, M. ; Torrent, M. ; van Setten, Michiel ; Van Troeye, Benoît ; Verstraete, M.J. ; Waroquiers, David ; Wiktor, J. ; Xu, B. ; Zhou, A. ; Zwanziger, J.W.. Recent developments in the ABINIT software package. In: Computer Physics Communications, Vol. 205, no. - , p. 106-131 (2016). doi:10.1016/j.cpc.2016.04.003.

http://hdl.handle.net/2078.1/174586

Lejaeghere, K. ; Bihlmayer, G. ; Bjorkman, T. ; Blaha, P. ; Blugel, S. ; Blum, V. ; Caliste, D. ; Castelli, I. E. ; Clark, S. J. ; Dal Corso, A. ; de Gironcoli, S. ; Deutsch, T. ; Dewhurst, J. K. ; Di Marco, I. ; Draxl, C. ; Du ak, M. ; Eriksson, O. ; Flores-Livas, J. A. ; Garrity, K. F. ; Genovese, L. ; Giannozzi, P. ; Giantomassi, Matteo ; Goedecker, S. ; Gonze, Xavier ; Granas, O. ; Gross, E. K. U. ; Gulans, A. ; Gygi, F. ; Hamann, D. R. ; Hasnip, P. J. ; Holzwarth, N. A. W. ; Iu an, D. ; Jochym, D. B. ; Jollet, F. ; Jones, D. ; Kresse, G. ; Koepernik, K. ; Kucukbenli, E. ; Kvashnin, Y. O. ; Locht, I. L. M. ; Lubeck, S. ; Marsman, M. ; Marzari, N. ; Nitzsche, U. ; Nordstrom, L. ; Ozaki, T. ; Paulatto, L. ; Pickard, C. J. ; Poelmans, W. ; Probert, M. I. J. ; Refson, K. ; Richter, M. ; Rignanese, Gian-Marco ; Saha, S. ; Scheffler, M. ; Schlipf, M. ; Schwarz, K. ; Sharma, S. ; Tavazza, F. ; Thunstrom, P. ; Tkatchenko, A. ; Torrent, M. ; Vanderbilt, D. ; van Setten, Michiel ; Van Speybroeck, V. ; Wills, J. M. ; Yates, J. R. ; Zhang, G.-X. ; Cottenier, S.. Reproducibility in density functional theory calculations of solids. In: Science, Vol. 351, no.6280, p. aad3000-aad3000 (2016). doi:10.1126/science.aad3000.

http://hdl.handle.net/2078.1/173067

Dardenne, Nicolas ; Blase, Xavier ; Hautier, Geoffroy ; Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries. In: The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, Vol. 119, no.41, p. 23373-23378 (2015). doi:10.1021/acs.jpcc.5b07886.

http://hdl.handle.net/2078.1/165910

Rangel, Tonatiuh ; Rignanese, Gian-Marco ; Olevano, Valerio. Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?. In: Beilstein Journal of Nanotechnology, Vol. 6, no._, p. 1247-1259 (2015). doi:10.3762/bjnano.6.128.

http://hdl.handle.net/2078.1/160639

Jain, A. ; Ong, S.P. ; Chen, W. ; Medasani, B. ; Qu, X. ; Kocher, M. ; Brafman, M. ; Petretto, Guido ; Rignanese, Gian-Marco ; Hautier, Geoffroy ; Gunter, D. ; Persson, K.A.. FireWorks: A dynamic workflow system designed for high-throughput applications. In: Concurrency and Computation: Practice & Experience, Vol. 27, no. 17, p. 5037-5059 (2015). doi:10.1002/cpe.3505.

http://hdl.handle.net/2078.1/162431

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. High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening. In: Chemistry of Materials, Vol. 28, no.1, p. 30-34 (2016). doi:10.1021/acs.chemmater.5b03794.

http://hdl.handle.net/2078.1/169991

Bilc, Daniel I. ; Hautier, Geoffroy ; Waroquiers, David ; Rignanese, Gian-Marco ; Ghosez, Philippe. Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States. In: Physical Review Letters, Vol. 114, no.13, p. 6601-1 à 136601-5 (2015). doi:10.1103/PhysRevLett.114.136601.

http://hdl.handle.net/2078.1/158553

He, Lianhua ; Liu, Fang ; Hautier, Geoffroy ; Oliveira, Micael J. T. ; Marques, Miguel A. L. ; Vila, Fernando D. ; Rehr, J. J. ; Rignanese, Gian-Marco ; Zhou, Aihui. Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations. In: Physical Review B, Vol. 89, no.6, p. 064305 (2014). doi:10.1103/PhysRevB.89.064305.

http://hdl.handle.net/2078.1/140199

Miglio, Anna ; Saniz, R. ; Waroquiers, David ; Stankovski, Martin ; Giantomassi, Matteo ; Hautier, Geoffroy ; Rignanese, Gian-Marco ; Gonze, Xavier. Computed electronic and optical properties of SnO2 under compressive stress. In: Optical Materials, Vol. 38, no.1, p. 161-166 (8 novembre 2014). doi:10.1016/j.optmat.2014.10.017.

http://hdl.handle.net/2078.1/152436

Hautier, Geoffroy ; Miglio, Anna ; Waroquiers, David ; Rignanese, Gian-Marco ; Gonze, Xavier. How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. In: Chemistry of Materials, Vol. 26, no.19, p. 5447-5458 (2014). doi:10.1021/cm404079a.

http://hdl.handle.net/2078.1/151806

Shaltaf, Riad ; Juwhari, H. K. ; Hamad, B. ; Khalifeh, J. ; Rignanese, Gian-Marco ; Gonze, Xavier. Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles. In: Journal of Applied Physics, Vol. 115, no.7, p. 074103 (2014). doi:10.1063/1.4866357.

http://hdl.handle.net/2078.1/140200

Espejo, C. ; Rangel, T. ; Romero, A. H. ; Gonze, Xavier ; Rignanese, Gian-Marco. Band structure tunability in MoS2 under interlayer compression: A DFT and GW study. In: Physical Review B, Vol. 87, no.24, p. 245114 (6/17). doi:10.1103/PhysRevB.87.245114.

http://hdl.handle.net/2078.1/130284

Waroquiers, David ; Lherbier, Aurélien ; Miglio, Anna ; Stankovski, Martin ; Poncé, Samuel ; Oliveira, M.J.T. ; Giantomassi, Matteo ; Rignanese, Gian-Marco ; Gonze, Xavier. Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory. In: Physical Review B - Condensed Matter and Materials Physics, Vol. 87, no.7, p. 075121 (2013). doi:10.1103/PhysRevB.87.075121.

http://hdl.handle.net/2078.1/128174

Hautier, Geoffroy ; Miglio, Anna ; Ceder, Gerbrand ; Rignanese, Gian-Marco ; Gonze, Xavier. Identification and design principles of low hole effective mass p-type transparent conducting oxides. In: Nature Communications, Vol. 4, p. 2292 (2013). doi:10.1038/ncomms3292.

http://hdl.handle.net/2078.1/132912

Da Pieve, Fabiana ; Di Matteo, S. ; Rangel, T. ; Giantomassi, Matteo ; Lamoen, D. ; Rignanese, Gian-Marco ; Gonze, Xavier. Origin of Magnetism and Quasiparticles Properties in Cr-Doped TiO2. In: Physical Review Letters, Vol. 110, no.13, p. 136402 (2013). doi:10.1103/PhysRevLett.110.136402.

http://hdl.handle.net/2078.1/128665

Bautista-Hernández, A. ; Rangel, T. ; Romero, A. H. ; Rignanese, Gian-Marco ; Salazar-Villanueva, M. ; Chigo-Anota, E.. Structural and vibrational stability of M and Z phases of silicon and germanium from first principles. In: Journal of Applied Physics, Vol. 113, no. 19, p. 193504 (2013). doi:10.1063/1.4804668.

http://hdl.handle.net/2078.1/130532

Rangel, T. ; Kecik, D. ; Trevisanutto, P.E. ; Rignanese, Gian-Marco ; Van Swygenhoven, H. ; Olevano, V.. Band structure of gold from many-body perturbation theory. In: Physical Review B, Vol. 86, no.12, p. 125125 (2012). doi:10.1103/PhysRevB.86.125125.

http://hdl.handle.net/2078/117227

Miglio, Anna ; Waroquiers, David ; Antonius, G. ; Giantomassi, Matteo ; Stankovski, Martin ; Côté, M. ; Gonze, Xavier ; Rignanese, Gian-Marco. Effects of plasmon pole models on the G0W0 electronic structure of various oxides. In: European Physical Journal B, Vol. 85, no. 9, p. 322 (2012). doi:10.1140/epjb/e2012-30121-4.

http://hdl.handle.net/2078/117295

Caddeo, C. ; Malloci, G. ; Rignanese, Gian-Marco ; Colombo, L. ; Mattoni, A.. Electronic properties of hybrid zinc oxide-oligothiophene nanostructures. In: Journal of Physical Chemistry C, Vol. 116, no.14, p. 8174-8180 (2012). doi:10.1021/jp212283z.

http://hdl.handle.net/2078/117224

Peelaers, H. ; Partoens, B. ; Giantomassi, Matteo ; Rangel, Tonatiuh ; Goossens, E. ; Rignanese, Gian-Marco ; Gonze, Xavier ; Peeters, F.M.. Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts. In: Physical review. B, Condensed matter and materials physics, Vol. 83, no. 4, p. 045306 (2011). doi:10.1103/PhysRevB.83.045306.

http://hdl.handle.net/2078.1/71281

Giantomassi, Matteo ; Stankovski, Martin ; Shaltaf, Riad ; Gruning, Myrta ; Bruneval, Fabien ; Rinke, Patrick ; Rignanese, Gian-Marco. Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications. In: Physica Status Solidi. B: Basic Research, Vol. 248, no. 2, p. 275–289 (2011). doi:10.1002/pssb.201046094.

http://hdl.handle.net/2078.1/69257

Stankovski, Martin ; Antonius, G. ; Waroquiers, David ; Miglio, Anna ; Dixit, H. ; Sankaran, Kiroubanand ; Giantomassi, Matteo ; Gonze, Xavier ; Côté, M. ; Rignanese, Gian-Marco. G0W0 band gap of ZnO: Effects of plasmon-pole models. In: Physical Review B, Vol. 84, no. 24, p. 241201 (2011). doi:10.1103/PhysRevB.84.241201.

http://hdl.handle.net/2078.1/106901

Rangel, Tonatiuh ; Ferretti, A. ; Trevisanutto, P.E. ; Olevano, V. ; Rignanese, Gian-Marco. Transport properties of molecular junctions from many-body perturbation theory. In: Physical review. B, Condensed matter and materials physics, Vol. 84, no. 4, p. 045426 (2011). doi:10.1103/PhysRevB.84.045426.

http://hdl.handle.net/2078.1/81289

Sankaran, Kiroubanand ; Pourtois, G. ; Degraeve, R. ; Zahid, M. B. ; Rignanese, Gian-Marco ; Van Houdt, J.. First-principles modeling of intrinsic and extrinsic defects in γ-Al2O3. In: Applied Physics Letters, Vol. 97, no. 21, p. 212906 (2010). doi:10.1063/1.3507385.

http://hdl.handle.net/2078.1/69254

Grüning, Myrta ; Shaltaf, Riad ; Rignanese, Gian-Marco. Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si. In: Physical Review B, Vol. 81, no. 3, p. 035330 (2010). doi:10.1103/PhysRevB.81.035330.

http://hdl.handle.net/2078.1/34214

Gonze, Xavier ; Amadon, B. ; Anglade, P.-M. ; Beuken, Jean-Michel ; Bottin, F. ; Boulanger, Paul ; Bruneval, F. ; Caliste, D. ; Caracas, R. ; Côté, M. ; Deutsch, T. ; Genovese, L. ; Ghosez, P. ; Giantomassi, Matteo ; Goedecker, S. ; Hamann D.R. ; Hermet, P. ; Jollet, F. ; Jomard, G. ; Leroux, Stéphane ; Mancini, M. ; Mazevet, S. ; Oliveira, M. J. T. ; Onida, G. ; Pouillon, Y. ; Rangel, T. ; Rignanese, Gian-Marco ; Sangalli, D. ; Shaltaf, R. ; Torrent, M. ; Verstraete, Matthieu J. ; Zerah, G. ; Zwanziger, J.W.. ABINIT: First-principles approach to material and nanosystem properties. In: Computer Physics Communications, Vol. 180, no. 12, p. 2582-2615 (2009). doi:10.1016/j.cpc.2009.07.007.

http://hdl.handle.net/2078.1/34564

Shaltaf, Riad ; Rangel, Tonatiuh ; Grüning, Myrta ; Gonze, Xavier ; Rignanese, Gian-Marco ; Hamann, D.R.. Electronic properties of zircon and hafnon from many-body perturbation theory. In: Physical Review B, Vol. 79, no. 19, p. 195101 (2009). doi:10.1103/PhysRevB.79.195101.

http://hdl.handle.net/2078.1/35541

Morari, Cristian ; Rungger, Ivan ; Rocha, Alexandre R ; Sanvito, Stefano ; Melinte, Sorin ; Rignanese, Gian-Marco. Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes.. In: ACS Nano, Vol. 3, no. 12, p. 4137-4143 (2009). doi:10.1021/nn9012059.

http://hdl.handle.net/2078.1/28713

Shaltaf, Riad ; Rignanese, Gian-Marco ; Gonze, Xavier ; Giustino, Feliciano ; Pasquarello, Alfredo. Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory.. In: Physical Review Letters, Vol. 100, no. 18, p. 186401 (2008). doi:10.1103/PhysRevLett.100.186401.

http://hdl.handle.net/2078.1/12644

Bilc, D. I. ; Orlando, R. ; Shaltaf, Riad ; Rignanese, Gian-Marco ; Iniguez, Jorge ; Ghosez, Ph.. Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides. In: Physical review B. Condensed matter and materials physics, Vol. 77, no. 16, p. 165107 (2008). doi:10.1103/PhysRevB.77.165107.

http://hdl.handle.net/2078.1/36623

Rignanese, Gian-Marco ; Charlier, Jean-Christophe. Hypothetical three-dimensional all-sp2 carbon phase. In: Physical Review B, Vol. 78, no. 12, p. 125415 (2008). doi:10.1103/PhysRevB.78.125415.

http://hdl.handle.net/2078.1/36343

Morari, C. ; Rignanese, Gian-Marco ; Melinte, Sorin. Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study.. In: Physical Review B, Condensed matter and materials physics, Vol. 76, no. 11, p. 115428(6) (2007). doi:10.1103/PhysRevB.76.115428.

http://hdl.handle.net/2078.1/37311

Dubois, Simon M-M ; Rignanese, Gian-Marco ; Pardoen, Thomas ; Charlier, Jean-Christophe. Ideal strength of silicon: An ab initio study. In: Physical review B. Condensed matter and materials physics, Vol. 74, no. 23, p. 235203 (2006). doi:10.1103/PhysRevB.74.235203.

http://hdl.handle.net/2078.1/37859

Gonze, Xavier ; Rignanese, Gian-Marco ; Verstraete, Matthieu J. ; Beuken, Jean-Michel ; Pouillon, Y. ; Caracas, R. ; Jollet, F. ; Torrent, M. ; Zerah, G. ; Mikami, M ; Ghosez, P. ; Veithen, M ; Raty, JY ; Olevano, V. ; Bruneval, F. ; Reining, L ; Godby, R ; Onida, G. ; Hamann, DR ; Allan, DC.. A brief introduction to the ABINIT software package. In: Zeitschrift fuer Kristallographie, Vol. 220, no. 5-6, p. 558-562 (2005). doi:10.1524/zkri.220.5.558.65066.

http://hdl.handle.net/2078.1/39289

Rignanese, Gian-Marco. Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-kappa candidates: the contribution of density-functional theory. In: Journal of Physics: Condensed Matter, Vol. 17, no. 7, p. R357-R379 (2005). doi:10.1088/0953-8984/17/7/R03.

http://hdl.handle.net/2078.1/39500

Gonze, Xavier ; Rignanese, Gian-Marco ; Caracas, R.. First-principle studies of the lattice dynamics of crystals, and related properties. In: Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials, Vol. 220, no. 5-6, p. 458-472 (2005). doi:10.1524/zkri.220.5.458.65077.

http://hdl.handle.net/2078.1/39287

Rignanese, Gian-Marco ; Pasquarello, A. Modelling of dielectric constants of amorphous Zr silicates. In: Journal of Physics: Condensed Matter, Vol. 17, no. 21, p. S2089-S2098 (2005). doi:10.1088/0953-8984/17/21/005.

http://hdl.handle.net/2078.1/39247

Li, JL ; Rignanese, Gian-Marco ; Louie, SG. Quasiparticle energy bands of NiO in the GW approximation. In: Physical Review B, Vol. 71, no. 19, p. 193102 (2005). doi:10.1103/PhysRevB.71.193102.

http://hdl.handle.net/2078.1/71295

Connetable, D ; Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Blase, X. Room temperature Peierls distortion in small diameter nanotubes. In: Physical Review Letters, Vol. 94, no. 1 (2005). doi:10.1103/PhysRevLett.94.015503.

http://hdl.handle.net/2078.1/39602

Rignanese, Gian-Marco ; Rocquefelte, X ; Gonze, Xavier ; Pasquarello, A. Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation. In: International Journal of Quantum Chemistry, Vol. 101, no. 6, p. 793-801 (2005). doi:10.1002/qua.20339.

http://hdl.handle.net/2078.1/61079

Rignanese, Gian-Marco ; Gonze, Xavier ; Jun, G ; Cho, KJ ; Pasquarello, A. First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium. In: Physical review. B, Condensed matter and materials physics, Vol. 69, no. 18 (2004). doi:10.1103/PhysRevB.69.184301.

http://hdl.handle.net/2078.1/40124

Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Gonze, Xavier. First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) alpha-quartz surface. In: Physical Chemistry Chemical Physics, Vol. 6, no. 8, p. 1920-1925 (2004). doi:10.1039/b311842h.

http://hdl.handle.net/2078.1/61289

Rocquefelte, X ; Rignanese, Gian-Marco ; Meunier, V. ; Terrones, Humberto ; Terrones, Mauricio ; Charlier, Jean-Christophe. How to identify Haeckelite structures: A theoretical study of their electronic and vibrational properties. In: Nano Letters, Vol. 4, no. 5, p. 805-810 (2004). doi:10.1021/nl049879x.

http://hdl.handle.net/2078.1/40191

Connetable, D ; Timoshevskii, V ; Masenelli, B ; Beille, J ; Marcus, J ; Barbara, B ; Saitta, AM ; Rignanese, Gian-Marco ; Melinon, P ; Yamanaka, S ; Blase, X. Superconductivity in doped sp(3) semiconductors: The case of the clathrates. In: Physical Review Letters, Vol. 91, no. 24, p. 247001 (2003). doi:10.1103/PhysRevLett.91.247001.

http://hdl.handle.net/2078.1/40609

Rignanese, Gian-Marco ; Detraux, F ; Gonze, Xavier ; Bongiorno, Angelo ; Pasquarello, Alfredo. Dielectric constants of Zr silicates: a first-principles study.. In: Physical Review Letters, Vol. 89, no. 11, p. 117601 (2002). doi:10.1103/PhysRevLett.89.117601.

http://hdl.handle.net/2078.1/9241

Gonze, Xavier ; Beuken, Jean-Michel ; Caracas, R. ; Detraux, F ; Fuchs, M ; Rignanese, Gian-Marco ; Sindic, Luc ; Verstraete, Matthieu J. ; Zerah, G. ; Jollet, F. ; Torrent, M. ; Roy, A ; Mikami, M ; Ghosez, P. ; Raty, JY ; Allan, DC.. First-principles computation of material properties: the ABINIT software project. In: Computational Materials Science, Vol. 25, no. 3, p. 478-492 (2002). doi:10.1016/S0927-0256(02)00325-7.

http://hdl.handle.net/2078.1/41531

Rignanese, Gian-Marco ; Charlier, Jean-Christophe ; Gonze, Xavier. First-principles study of vibrational and dielectric properties of C3N4 polymorphs. In: Physical Review B, Vol. 66, no. 20, p. 205416 (2002). doi:10.1103/PhysRevB.66.205416.

http://hdl.handle.net/2078.1/41339

Li, JL ; Rignanese, Gian-Marco ; Chang, EK ; Blase, X ; Louie, SG. GW study of the metal-insulator transition of bcc hydrogen. In: Physical Review B, Vol. 66, no. 3, p. 035102 (2002). doi:10.1103/PhysRevB.66.035102.

http://hdl.handle.net/2078.1/71285

Charlier, Jean-Christophe ; Rignanese, Gian-Marco. Electronic structure of carbon nanocones.. In: Physical Review Letters, Vol. 86, no. 26, p. 5970-5973 (2001). doi:10.1103/PhysRevLett.86.5970.

http://hdl.handle.net/2078.1/8866

Rignanese, Gian-Marco ; Detraux, F ; Gonze, Xavier ; Pasquarello, A. First-principles study of dynamical and dielectric properties of tetragonal zirconia. In: Physical Review B, Vol. 64, no. 13, p. 134301 (2001). doi:10.1103/PhysRevB.64.134301.

http://hdl.handle.net/2078.1/42455

Rignanese, Gian-Marco ; Gonze, Xavier ; Pasquarello, A. First-principles study of structural, electronic, dynamical, and dielectric properties of zircon. In: Physical Review B, Vol. 63, no. 10, p. 104305 (2001).

http://hdl.handle.net/2078.1/42867

Rignanese, Gian-Marco ; Pasquarello, A. Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study. In: Surface Science, Vol. 490, no. 1-2, p. L614-L618 (2001). doi:10.1016/S0039-6028(01)01343-7.

http://hdl.handle.net/2078.1/42526

Rignanese, Gian-Marco ; Pasquarello, A. Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts. In: Physical Review B, Vol. 63, no. 7, p. 075307 (2001).

http://hdl.handle.net/2078.1/42888

Rignanese, Gian-Marco ; Blase, X ; Louie, S G. Quasiparticle effects on tunneling currents: a study of C2H4 adsorbed on the Si(001)- (2 x 1) surface.. In: Physical Review Letters, Vol. 86, no. 10, p. 2110-2113 (2001). doi:10.1103/PhysRevLett.86.2110.

http://hdl.handle.net/2078.1/8801

Rignanese, Gian-Marco ; De Vita, A ; Charlier, Jean-Christophe ; Gonze, Xavier ; Car, R. First-principles molecular-dynamics study of the (0001) alpha-quartz surface. In: Physical Review B, Vol. 61, no. 19, p. 13250-13255 (2000). doi:10.1103/PhysRevB.61.13250.

http://hdl.handle.net/2078.1/43527

Rignanese, Gian-Marco ; Pasquarello, A. First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure. In: Applied Physics Letters, Vol. 76, no. 5, p. 553-555 (2000). doi:10.1063/1.125815.

http://hdl.handle.net/2078.1/43765

Rignanese, Gian-Marco ; De Angelis, F ; Melchionna, S ; De Vita, A. Glutathione transferase: A first-principles study of the active site. In: Journal of the American Chemical Society, Vol. 122, no. 48, p. 11963-11970 (2000). doi:10.1021/ja001178o.

http://hdl.handle.net/2078.1/43177

Travaly, Youssef ; Bertrand, Patrick ; Rignanese, Gian-Marco ; Gonze, Xavier. Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate. In: Journal of Adhesion, Vol. 66, no. 1-4, p. 339-355 (1998). doi:10.1080/00218469808009973.

http://hdl.handle.net/2078.1/62506

Rignanese, Gian-Marco ; Pasquarello, A ; Charlier, Jean-Christophe ; Gonze, Xavier ; Car, R. Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure. In: Physical Review Letters, Vol. 79, no. 25, p. 5174-5177 (1997). doi:10.1103/PhysRevLett.79.5174.

http://hdl.handle.net/2078.1/45571

Rignanese, Gian-Marco ; Michenaud, Jean-Pierre ; Gonze, Xavier. Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon. In: Physical Review B, Vol. 53, no. 8, p. 4488-4497 (1996). doi:10.1103/PhysRevB.53.4488.

http://hdl.handle.net/2078.1/47315

Rignanese, Gian-Marco ; Ghosez, P. ; Charlier, Jean-Christophe ; Michenaud, Jean-Pierre ; Gonze, Xavier. Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. In: Physical Review. B, Condensed Matter, Vol. 52, no. 11, p. 8160-8178 (1995). doi:10.1103/PhysRevB.52.8160.

http://hdl.handle.net/2078.1/47819

Giantomassi, Matteo ; Stankovski, Martin ; Shaltaf, Riad ; Grüning, M. ; Bruneval, F. ; Rinke, P. ; Rignanese, Gian-Marco. Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications. In: A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello, and C.G. Van de Walle, Advanced Calculations for Defects in Materials, Wiley-VCH: Weinheim, 2011, p. 33-60. 3527638539.

http://hdl.handle.net/2078.1/130288

Rignanese, Gian-Marco. IVb Transition Metal Oxides and Silicates: An Ab Initio Study. In: A. A. Demkov and A. Navrotsky, Materials Fundamentals of Gate Dielectrics, Springer: Dordrecht, 2005, p. 249-290. 1-4020-3077-0.

http://hdl.handle.net/2078.1/130287

Rignanese, Gian-Marco ; Gonze, Xavier ; Pasquarello, A.. Ab-initio calculations of the structural, electronic and dynamical properties of high-k dielectrics. In: M. Houssa, High-k gate dielectrics, Institute of Physics Publishing: Bristol, 2004, p. pp 431-466. 978-0-7503-0906-6.

http://hdl.handle.net/2078.1/130286

Travaly, Youssef ; Rignanese, Gian-Marco ; Gonze, Xavier ; Bertrand, Patrick. The fundamental state of poly(ethylene terephthalate) and its interaction with aluminum. In: K. L. Mittal (Eds.), Metallized Plastics 7: Fundamental and Applied Aspects, VSP: Zeist, 2001, 247-264. 90-6764-340-8.

http://hdl.handle.net/2078.1/78649

Pasquarello, A. ; Hybertsen, M.S. ; Rignanese, Gian-Marco ; Car, R.. Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations. In: E. Garfunkel, E. Gusev and A. Vul, Fundamental Aspects of Ultrathin Dielectrics on Si-based Devices, Kluwer: Dordrecht, 1998, p. pp 89-102. 0792350073.

http://hdl.handle.net/2078.1/130285