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RESEARCH PAPER · Journal of Materials Chemistry C · 2025

Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening

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

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Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screeningOriginalAbinit 2025: New capabilities for the predictive modeling of solids and nanomaterials32Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials5Design rules for nonlinear optical materials: dimensionality, interfaces, topological band geometry and data-driven discovery2Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials3Designing pull-push strains of pyrazino[1,2-c][1,3,2]oxazaborinine to explore intramolecular charge mediated nonlinear response: a DFT and data driven study0Machine Learning for Second‐ and Third‐Harmonic Generation: Benchmarks, Challenges, and a Roadmap for Data‐Driven Photonic Materials0Rational Design of a Strong Nonlinear Optical Crystal With Ultrawide Bandgap via Fine‐Tuning of Channel Structures0Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers0Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation0Machine-learning based band gap prediction in ternary oxide materials: A new computational service0Coordination chemistry of Sb(III)-based optical crystals: from lone-pair-induced distortion to birefringence and second-harmonic generation0

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  1. Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials

    The Journal of Chemical Physics · 2025-10-28

    Matthieu Jean Verstraete, Joao Abreu, Guillaume E. Allemand, Bernard Amadon, Gabriel Antonius, Maryam Azizi, Lucas Baguet, Clémentine Barat, Louis Bastogne, Romuald Béjaud, Jean-Michel Beuken, Jordan Bieder, Augustin Blanchet, François Bottin A, Johann Bouchet, Julien Bouquiaux, Éric Bousquet, James Boust, Fabien Brieuc, Véronique Brousseau-Couture, Nils Brouwer, Fabien Bruneval, Aloïs Castellano, Emmanuel Castiel, Jean-Baptiste Charraud, Jean Clérouin, Michel Côté, Clément Duval, Alejandro Gallo, Frederic Gendron, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Olivier Gingras, Fernando Gómez‐Ortiz, Xavier Gonze, Félix Antoine Goudreault, Andreas Grüneis, Raveena Gupta, Bogdan Guster, Donald R. Hamann, Xu He, Olle Hellman, Natalie A. W. Holzwarth, Francois Jollet, Pierre Kestener, Ioanna-Maria Lygatsika, Olivier Nadeau, Lórien MacEnulty, Enrico Marazzi, Maxime Mignolet, David Daniel O’Regan, Robinson Outerovitch, Charles Paillard, Guido Petretto, Samuel Poncé, Francesco Ricci, Gian‐Marco Rignanese, Mauricio Rodríguez‐Mayorga, Aldo Humberto Romero, Samare Rostami, Miquel Royo, Marc Sarraute, Alireza Sasani, François Soubiran, Massimiliano Stengel, Christian Tantardini, Marc Torrent, Victor Trinquet, Vasilii Vasilchenko, David Waroquiers, Asier Zabalo, Austin Zadoks, Huazhang Zhang, Josef W. Zwanziger

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  2. Symmetry‐Aware Equivariant Network for Discovering SHG‐Active Materials

    Advanced Functional Materials · 2025-11-20

    Liudmila A. Klimova, Ivan S. Trofimov, Wenqi Jin, Qi Song, Aleksey V. Arsenin, Congwei Xie, Ivan A. Kruglov, Valentyn S. Volkov

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  3. Design rules for nonlinear optical materials: dimensionality, interfaces, topological band geometry and data-driven discovery

    Journal of Materials Chemistry C · 2026-01-01

    Anirban Roy, Asfakujjaman Asfakujjaman, Deep Mondal, Debnarayan Jana

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  4. Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials

    ACS Photonics · 2026-02-21

    A. Nyíri, Michael J. Waters, James M. Rondinelli

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  5. Designing pull-push strains of pyrazino[1,2-c][1,3,2]oxazaborinine to explore intramolecular charge mediated nonlinear response: a DFT and data driven study

    Structural Chemistry · 2026-05-09

    Sadaf Noreen, Mamduh J. Aljaafreh

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  6. Machine Learning for Second‐ and Third‐Harmonic Generation: Benchmarks, Challenges, and a Roadmap for Data‐Driven Photonic Materials

    Advanced Theory and Simulations · 2026-08-01

    Masoumeh Shokati Mojdehi, Ramin Khezri

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  7. Rational Design of a Strong Nonlinear Optical Crystal With Ultrawide Bandgap via Fine‐Tuning of Channel Structures

    Laser & Photonics Review · 2026-08-15

    Zilong Geng, Zuju Ma, Ruibiao Fu, Xin-Tao Wu

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  8. Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

    Advanced Intelligent Systems · 2026-08-25

    Cristiano Malica, Kostya S. Novoselov, Seong-Min Kim, Yousung Jung, Silvana Botti, Miguel A. L. Marques, Tigany Zarrouk, Miguel A. Caro, Sanggyu Chong, Michele Ceriotti, Mariví Fernández-Serra, Sara Navarro Rodriguez, Aakash Ashok Naik, Janine George, Ömer H. Omar, Victor Trinquet, Gian‐Marco Rignanese, A. Ustyuzhanin, Sònia Conesa-Boj, Juan Rojo, Minh Tuan Dau, Simon M.‐M. Dubois, Jean‐Christophe Charlier, José H. García, Romain Gautier, Rachid Laref, Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Camilla Coletti, Antonio Rossi, Jan-Lucas Uslu, Chiara Zanardi, Vincenzo Palermo, Wide Hogenhout, Natalia Konchakova, Peter Klein, Tejs Vegge, Stephan Roche

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  9. Machine-Learning Discovery of Metal–Organic Framework Crystals for Second-Harmonic Generation

    Inorganic Chemistry · 2026-09-18

    Vladimir P. Shirobokov, Daniil V. Zholobov, Yuri A. Mezenov, Vyacheslav A. Dyachuk, Ирина Дмитриевна Юшина, Valentin A. Milichko

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  10. Machine-learning based band gap prediction in ternary oxide materials: A new computational service

    Journal of Computational Science · 2026-10-02

    Yelizaveta A. Morkhova, Mikhail I. Smolkov, Vladislav T. Osipov, Artem A. Kabanov

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  11. Coordination chemistry of Sb(III)-based optical crystals: from lone-pair-induced distortion to birefringence and second-harmonic generation

    Coordination Chemistry Reviews · 2026-10-06

    Liyi Zhang, Pei Liu, Liling Cao, Ling Huang, Xuehua Dong, Guohong Zou

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