GR
G. -M. Rignanese
cond-mat.mtrl-sciphysics.comp-phcond-mat.mes-hallcs.LGphysics.opticsmtrl-thphysics.app-phphysics.chem-phcond-mat.str-elcs.AI
On Valency
published · living versionsW_ybfbmdu6·v1 · currentpublished
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
with Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira +4
1 version
Preprints & journals
113 papers in the corpus · 1995–2026pymatgen: 15 years of community growth, new functionality, and future prospects2610.23538v1 · Janine George, Matthew K. Horton, Aaron D. Kaplan et al.2026 · 0 citationsarXiv
Magnetic-configuration design for reliable Heisenberg exchange parameters2608.25628v1 · Ben Li, Stephan von Malottki, Gian-Marco Rignanese2026 · 0 citationsarXiv
First-Principles Spin-Lattice Coupling from Downfolded Electron-Phonon Interaction2608.23157v1 · Xu He, 'Alvaro Adri'an Carrasco 'Alvarez, Gian-Marco Rignanese et al.2026 · 0 citationsarXiv
Optical decoherence in Er-doped CeO spin qubit platforms2608.17867v1 · Vrindaa Somjit, Ignas Masiulionis, Gregory D. Grant et al.2026 · 0 citationsarXiv
Ferroionic heterostructures with reconfigurable free-energy surface and band alignment across CuInP2S6 van der Waals interface with boron nitride and graphene.42300942 · Yan, Hejin, Wang, Bowen, Rignanese, Gian-Marco et al.2026 · 0 citationsMaterials horizons. 2026;13(15):7720-7730
Familywise Feature Importance Stability in Chemical and Materials Machine Learning.42462048 · Lai, Ruilin, Liu, Xiaotong, Wang, Yuhang et al.2026 · 1 citationJournal of chemical information and modeling. 2026;66(14):7996-8007
Fine-Tuned Machine-Learned Interatomic Potentials for Structural and Vibrational Properties of Twisted 2D Materials2606.22234v1 · Viet-Anh Tran, Viet-Hung Nguyen, Wei Chen et al.2026 · 0 citationsarXiv
Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design2606.02507v2 · Anand Babu, Rog'erio Almeida Gouvea, Gian-Marco Rignanese2026 · 0 citationsarXiv
Short-range order in the CoCrFeMnNi high-entropy alloy from cluster expansion2605.18219v1 · Wei Chen, Gian-Marco Rignanese, Geoffroy Hautier2026 · 1 citationarXiv
optimade-maker: automated generation of interoperable materials APIs from static datasets.42238706 · Eimre, Kristjan, Evans, Matthew L, Macaulay, Bud et al.2026 · 0 citationsDigital discovery. 2026;5(6):2469-2477
VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentials2604.27685v1 · Rog'erio Almeida Gouvea, Gian-Marco Rignanese2026 · 0 citationsarXiv
datalab: Federated data management infrastructure for materials chemistry and beyond10.26434/chemrxiv.15001945/v1 · Matthew L. Evans, Joshua D. Bocarsly, Benjamin Charmes et al.2026 · 1 citationChemRxiv
Machine Learning for Electrode Materials: Property Prediction via Composition2603.07805v3 · Hao Wu, Cameron Hargreaves, Arpit Mishra et al.2026 · 0 citationsarXiv
A critical assessment of bonding descriptors for predicting materials properties2602.12109v3 · Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen et al.2026 · 1 citationarXiv
From Symmetry to Stability: Structural and Electronic Transformation in CsKInI2602.06893v2 · Mohammad Bakhsh, Victor Trinquet, Rog'erio Almeida Gouvea et al.2026 · 0 citationsarXiv
MEIDNet: Multimodal generative AI framework for inverse materials design2601.22009v1 · Anand Babu, Rog'erio Almeida Gouvea, Pierre Vandergheynst et al.2026 · 3 citationsarXiv
On the Role of Interlayer Electrons on the Frictional Behavior of Two-Dimensional Electrides2511.08131v1 · Jingcheng Qi, Giuliana Materzanini, Gian-Marco Rignanese et al.2025 · 0 citationsarXiv
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials.41159866 · Verstraete, Matthieu J, Abreu, Joao, Allemand, Guillaume E et al.2025 · 34 citationsThe Journal of chemical physics. 2025;163(16)
Generative AI for Crystal Structures: A Review2509.02723v1 · Pierre-Paul De Breuck, Hai-Chen Wang, Gian-Marco Rignanese et al.2025 · 23 citationsarXiv
Combining feature-based approaches with graph neural networks and symbolic regression for synergistic performance and interpretability2509.03547v2 · Rog'erio Almeida Gouvea, Pierre-Paul De Breuck, Tatiane Pretto et al.2025 · 7 citationsarXiv
Correction: Atomate2: modular workflows for materials science.40837625 · Ganose, Alex M, Sahasrabuddhe, Hrushikesh, Asta, Mark et al.2025 · 0 citationsDigital discovery. 2025;4(9):2639-2640
Accelerated data-driven materials science with the Materials Project.40610673 · Horton, Matthew K, Huck, Patrick, Yang, Ruo Xi et al.2026 · 311 citationsNature materials. 2025;24(10):1522-1532
Atomate2: modular workflows for materials science.40612629 · Ganose, Alex M, Sahasrabuddhe, Hrushikesh, Asta, Mark et al.2026 · 51 citationsDigital discovery. 2025;4(7):1944-1973
Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr2505.15663v1 · Kseniia Mosina, Aljoscha Soll, Jiri Sturala et al.2025 · 0 citationsarXiv
First-Principles Understanding of Hole Mobility and Intrinsic Transport Mechanisms in Sn(II) Oxides10.26434/chemrxiv-2025-x0hmk · Romain Claes, David Scanlon, Gian-Marco Rignanese et al.2025 · 0 citationsChemRxiv
Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening2504.01526v1 · Victor Trinquet, Matthew L. Evans, Gian-Marco Rignanese2025 · 12 citationsarXiv
Machine Learning on Multiple Topological Materials Datasets2503.16276v1 · Yuqing He, Pierre-Paul De Breuck, Hongming Weng et al.2025 · 7 citationsarXiv
Towards MatCore: A Unified Metadata Standard for Materials Science2502.07106v1 · Jane Greenberg, Pamela Boveda-Aguirre, John Allison et al.2025 · 1 citationarXiv
Composition-Dependent Voltage-Driven OFF-ON Switching of Ferromagnetism in Co-Ni Oxide Microdisks.39884671 · Arredondo-López, Aitor, Eiler, Konrad, Quintana, Alberto et al.2026 · 3 citationsACS applied materials & interfaces. 2025;17(6):9500-9513
A generative material transformer using Wyckoff representation2501.16051v2 · Pierre-Paul De Breuck, Hashim A. Piracha, Gian-Marco Rignanese et al.2025 · 9 citationsarXiv
Optical materials discovery and design with federated databases and machine learning.39297188 · Trinquet, Victor, Evans, Matthew L, Hargreaves, Cameron J et al.2025 · 9 citationsFaraday discussions. 2025;256(0):459-482
Surface-plasmon polaritons in multilayer jellium systems: dispersion and spatial description2412.05057v1 · Alexandre Cloots, Tanguy Colleu, Vincent Li'egeois et al.2024 · 2 citationsarXiv
Hydrogen Evolution Reaction of Electrodeposited Ni-W Films in Acidic Medium and Performance Optimization Using Machine Learning.39431483 · de Paz-Castany, Roger, Eiler, Konrad, Nicolenco, Aliona et al.2025 · 11 citationsChemSusChem. 2025;18(5):e202400444
Colossal Strain Tuning of Ferroelectric Transitions in KNbO3 Thin Films.39533481 · Hazra, Sankalpa, Schwaigert, Tobias, Ross, Aiden et al.2025 · 14 citationsAdvanced materials (Deerfield Beach, Fla.). 2024;36(52):e2408664
Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences2410.18839v2 · Matthew L. Evans, Gian-Marco Rignanese, David Elbert et al.2024 · 5 citationsMRS Bulletin (2025)
Discovery of Bimetallic Hexagonal MBene Mo2ErB3T2.5 (T = O, F, and Cl).39344552 · Wang, Zhiqi, Su, Jianan, Feng, Duo et al.2024 · 19 citationsSmall (Weinheim an der Bergstrasse, Germany). 2024;20(50):e2407100
Second-harmonic generation tensors from high-throughput density-functional perturbation theory.38992023 · Trinquet, Victor, Naccarato, Francesco, Brunin, Guillaume et al.2024 · 15 citationsScientific data. 2024;11(1):757
Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS2405.09793v2 · Zhenkun Yuan, Diana Dahliah, Romain Claes et al.2024 · 30 citationsPRX Energy 3 (2024) 033008
Is Ba3In2O6a high-Tcsuperconductor?38657622 · Hensling, F V E, Dahliah, D, Smeaton, M A et al.2024 · 1 citationJournal of physics. Condensed matter : an Institute of Physics journal. 2024;36(31)
A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation.38670956 · Thomas, John C, Chen, Wei, Xiong, Yihuang et al.2024 · 44 citationsNature communications. 2024;15(1):3556
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange.39118978 · Evans, Matthew L, Bergsma, Johan, Merkys, Andrius et al.2024 · 53 citationsDigital discovery. 2024;3(8):1509-1533
Facilities and practices for linear response Hubbard parameters U and J in Abinit2404.06284v2 · L'orien MacEnulty, Matteo Giantomassi, Bernard Amadon et al.2024 · 5 citationsElectron. Struct. 6 037003 (2024)
Systematic assessment of various universal machine-learning interatomic potentials2403.05729v3 · Haochen Yu, Matteo Giantomassi, Giuliana Materzanini et al.2024 · 65 citationsarXiv
First-Principles Investigation of the Optical Properties of Eumelanin Protomolecules.38109190 · Cardia, Roberto, Dardenne, Nicolas, Mula, Guido et al.2023 · 2 citationsThe journal of physical chemistry. A. 2023;127(51):10797-10806
Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities.37988742 · Wang, Zhiqi, Gong, Yutong, Evans, Matthew L et al.2023 · 55 citationsJournal of the American Chemical Society. 2023;145(48):26412-26424
Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles2311.05283v2 · Wei Chen, Gian-Marco Rignanese, Jifeng Liu et al.2023 · 9 citationsarXiv
Surface Enhanced Infrared Absorption mechanism and modification of the plasmonic response2311.02984v1 · Tanguy Colleu, Adam Fekete, Xavier Gonze et al.2023 · 8 citationsarXiv
Discovery of the Zintl-phosphide BaCdP as a long carrier lifetime and stable solar absorber2310.18188v1 · Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan et al.2023 · 47 citationsJoule 8 (2024) 1412-1429
Limits to Hole Mobility and Doping in Copper Iodide.38027540 · Willis, Joe, Claes, Romain, Zhou, Qi et al.2023 · 42 citationsChemistry of materials : a publication of the American Chemical Society. 2023;35(21):8995-9006
Shared metadata for data-centric materials science.37709811 · Ghiringhelli, Luca M, Baldauf, Carsten, Bereau, Tristan et al.2023 · 66 citationsScientific data. 2023;10(1):626
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