Computational Energy Materials Design InfrastructureSolutions innovantes de matériaux pour l'énergie durable
A unique infrastructure dedicated to revolutionizing materials research discovery for commercializing sustainable energy technologies and preventing climate change.Une infrastructure unique dédiée à révolutionner la recherche sur les matériaux pour commercialiser les technologies énergétiques durables et prévenir le changement climatique.
Industry CollaborationsCollaborations avec l'industrie
About UsÀ propos
Our ObjectivesNos Objectifs
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Real-World ImpactImpact dans le monde réel
Cultivate Industry-Academic Synergy: Bridge the gap between theoretical research and practical application by nurturing partnerships between industry and academia, thus translating cutting-edge theory into tangible solutions.Cultiver la synergie industrie-académie : Combler le fossé entre la recherche théorique et l'application pratique en entretenant des partenariats entre l'industrie et le monde universitaire, traduisant ainsi une théorie de pointe en solutions tangibles.
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Global ReachPortée mondiale
Facilitate Collaborative Access: Foster collaborations with both national and international teams, harnessing the unique computational infrastructure and expertise available in Quebec, all united in the pursuit of climate change mitigation.Faciliter l'accès collaboratif : Favoriser les collaborations avec des équipes nationales et internationales, en exploitant l'infrastructure et l'expertise informatiques uniques disponibles au Québec, toutes unies dans la poursuite de l'atténuation des changements climatiques.
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Next GenerationNext Generation
Empower Emerging Researchers: Inspire and equip young researchers with the latest skills in advanced computational materials science. Provide them with exposure to the global forefront of clean energy innovation and a comprehensive understanding of interdisciplinary domains, including materials science, mathematics, condensed matter physics, molecular science, computational chemistry, and artificial intelligence.Autonomiser les chercheurs émergents : Inspirer et équiper les jeunes chercheurs avec les dernières compétences en science des matériaux computationnelle avancée. Leur fournir une exposition à l'avant-garde mondiale de l'innovation en matière d'énergie propre et une compréhension complète des domaines interdisciplinaires, y compris la science des matériaux, les mathématiques, la physique de la matière condensée, la science moléculaire, la chimie computationnelle et l'intelligence artificielle.
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Inclusive ScienceScience inclusive
Advance Equity, Diversity, and Inclusion (EDI) in Materials Science and Engineering: Support and encourage underrepresented groups in the natural sciences and engineering (NSE), fostering a diverse and inclusive environment that enhances innovation through varied perspectives and collaborative efforts.Faire progresser l'équité, la diversité et l'inclusion (EDI) en science et en génie des matériaux : soutenir et encourager les groupes sous-représentés en sciences naturelles et en génie (NSE), en favorisant un environnement diversifié et inclusif qui améliore l'innovation grâce à des perspectives variées et des efforts de collaboration.
SelectedThèmes de recherche sélectionnés
Research ThemesConception de matériaux énergétiques
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AI-Driven Materials DiscoveryIngénierie des matériaux énergétiques
Development of artificial intelligence, machine learning, and data-driven frameworks to accelerate the discovery and optimization of advanced materials.
Key areas: Machine learning for materials design, generative models for materials, self-supervised learning in materials science, AI-accelerated discovery pipelines.Modèles computationnels pour les matériaux à faible coût, photo/électro-catalyse, capture du CO2, piles à combustible.
First-principles modeling and multiscale simulations to predict materials properties and guide experimental discovery.
Key areas: Density Functional Theory (DFT), atomistic simulations,
multiscale modeling,
high-throughput computational screening.Catalyseurs de métaux non nobles pour les piles à combustible à hydrogène, cadres métal-organiques, matériaux multiferroïques.
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Materials for Carbon Capture and Climate MitigationNanoplasmonique pour la photocatalyse
Design of next-generation materials for carbon capture, storage, and utilization.
Key areas:
direct air capture materials,
porous materials and membranes,
electrochemical CO₂ capture,
catalytic CO₂ conversion.Photocatalyseurs plasmoniques, modes de galerie chuchotante, nanoparticules de TiO2 et d'or.
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Solid-State Ionics and Electrochemical Energy DevicesImagerie computationnelle
Research on materials and mechanisms that enable ion transport in solid-state systems for advanced energy technologies. This theme focuses on understanding and designing ionic conductors and electrochemical materials used in batteries, fuel cells, and related devices. By linking atomic-scale transport mechanisms with materials structure and device performance, the work aims to develop efficient, durable, and scalable electrochemical energy systems.
Key areas:
solid-state ionic conductors and transport mechanisms,
materials for next-generation batteries,
solid oxide and proton-conducting fuel cells,
interfaces and electrochemistry in energy devices,
design of materials for electrochemical energy conversion and storage.Détection compressée, optimisation convexe, traitement d'images pour la caractérisation des matériaux.
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Catalysis and Surface ChemistryTraitement des nouveaux matériaux
Understanding and engineering catalytic processes for energy and environmental applications.
Key areas:
heterogeneous catalysis,
electrocatalysis,
surface chemistry and interface design,
catalytic reaction mechanisms.Transformations de phase induites par laser, simulations multi-échelles, microscopie électronique à transmission dynamique.
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Materials Data Infrastructure and Digital PlatformsThermoélectriques de prochaine génération
Building digital ecosystems for materials research and innovation.
Key areas:
materials databases,
automated materials screening,
digital laboratories,
open materials data frameworks.Dopage des semi-conducteurs organiques, ingénierie des dopants, recherche sur les acides de Lewis.
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Materials Design through Theory–Experiment Integration
Combining computation, AI, and experimental synthesis to accelerate materials innovation.
Key areas:
closed-loop materials discovery,
autonomous experimentation,
integrated modeling and characterization.
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Nanoplasmonics for Photocatalysis
Design and engineering of plasmonic nanostructures to enhance light–matter interactions and drive photocatalytic reactions for energy and environmental applications.
Key areas:
plasmon-enhanced photocatalysis,
hot-electron generation and transfer,
plasmonic–semiconductor hybrid nanostructures,
solar-driven hydrogen production and photochemical energy conversion.
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Computational Imaging and Data-Driven Materials Characterization
Development of advanced computational imaging and image reconstruction techniques to enable high-resolution, data-driven characterization of materials.
Key areas:
computational imaging for materials characterization,
image reconstruction and compressed sensing,
AI-driven image processing and denoising,
multimodal imaging and data integration for materials analysis.
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Laser-Induced Phase Transformations
Modelling and simulation of ultrafast laser–matter interactions to understand how intense short-pulse lasers transfer energy into materials and drive structural and phase changes. These studies combine multiscale computational approaches to capture the full process, from electronic excitation to heat flow and resulting structural transformations, under realistic processing conditions. The goal is to predict material responses and enable new pathways for fabricating advanced and difficult-to-manufacture materials.
Key areas:
multiscale modeling of laser–matter interactions,
ultrafast energy transfer and thermal transport in materials,
laser-induced phase transformations and microstructure evolution,
simulation of laser processing and additive manufacturing conditions.
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Thermoelectric Materials
Design and understanding of materials that convert heat into electrical energy. This research focuses on developing and optimizing thermoelectric materials through insights into charge transport, energy conversion mechanisms, and materials design. Particular emphasis is placed on organic and hybrid materials, where molecular structure, doping, and intermolecular interactions strongly influence performance and stability. The goal is to establish design principles for efficient, scalable, and sustainable thermoelectric technologies.
Key areas:
organic thermoelectric materials,
molecular doping in organic semiconductors,
charge transport and energy conversion mechanisms,
structure–property relationships in thermoelectric systems,
design strategies for high-performance thermoelectric devices.
Management TeamNotre équipe
Kulbir Ghuman
Director, Associate Professor, CRC Tier 2Directeur, Professeur agrégé, CRC niveau 2
Classic and Quantum SimulationsSimulations classiques et quantiques
Annual gatherings bringing together researchers from around the worldRassemblements annuels réunissant des chercheurs du monde entier
Upcoming
📅 Comming soon
5th CEMDI-PAIMS Symposium
📍 Kyoto, Japan
The proposed symposium is the fourth installment of a conference series initiated in 2022 under the framework of CEMDI founded at INRS-EMT, Quebec. As in previous editions, this symposium will be organized in partnership with the Perspectives on Artificial Intelligence in Materials Science (PAIMS) initiative in Japan and will feature several researchers from Japan, while also bringing together leading scientists from Quebec, Canada, and the broader international community. The series has evolved into a joint Canada–Japan collaboration, with the symposium now hosted alternately in the two countries. Following the tremendous success of last year’s symposium held at Kyushu University, Japan, we are delighted to welcome participants to Montreal for a four-day program- the longest edition of the series so far- featuring engaging scientific discussions, collaboration opportunities, and hands-on workshops for students and early-career researchers.
This year’s symposium will bring together a diverse community of computational and experimental materials scientists, as well as AI experts working at the interface of materials science, chemistry, physics, mathematics, and data science. The goal is to foster dialogue across disciplines and highlight how computational modeling, experimental investigations, and emerging data-driven approaches can collectively advance the understanding and design of functional materials.
Discussions will cover a wide range of topics, including the application of computational chemistry and physics tools such as Density Functional Theory (DFT), Molecular Dynamics, and Artificial Intelligence (AI), alongside experimental synthesis and characterization techniques that generate high-quality datasets to support, validate, and improve computational and AI-driven models, thereby enabling more efficient and reliable materials discovery. The symposium will also highlight applications in energy and environmental materials, including emerging research in areas such as CO₂ capture and conversion, catalysis, and functional materials design.
🏛️ Macdonald Engineering Building, McGill University
Advancing Materials Data, Design, and Discovery
Organizing Committee: Kulbir Ghuman (INRS), Kirk Bevan (McGill University), Aleksandar Staykov (Kyushu University), Daniel Packwood (Kyoto University), Pierluigi Cesana (Kyushu University), Sergei Manzhos (Institute of Science Tokyo),Takaya Fujisaki (Shimane University)
Coordinating Committee: Jacqueline Hidalgo-Jimenez (INRS), Tanay Sahu (INRS), Jose Carlos Madrid Madrid (Kyushu University)
Volunteer Students: Lakshmi Anil (INRS), Reynaldo Antonius Putra (INRS), Abdul Sattar (INRS)Avancement des données, de la conception et de la découverte des matériaux
📍 Kyushu University, JapanUniversité Kyushu, Japon
Advancing Materials Data, Design, and Discovery
Organizers: Prof. Kulbir Ghuman (INRS), Prof. Aleksandar Staykov (Kyushu University), Prof. Daniel Packwood (Kyoto University), Prof. Linh Thi Hoai Nguyen (I2CNER), Prof. Pierluigi Cesana (Kyushu University), M. Yasser Bouchareb (INRS)Avancement des données, de la conception et de la découverte des matériaux
📍 Place Bonaventure, INRS-EMT, Montreal, QCPlace Bonaventure, Montréal
In collaboration with
Perspectives on AI in Materials Science (PAIMS), Japan
Organizers: Prof. Kulbir Ghuman (INRS), Prof. Tarek Djerafi (INRS), M. Yasser Bouchareb (INRS), Dr. Jose Madrid (INRS)Perspectives sur l'IA en science des matériaux
Promoting Computational Research for Sustainable Energy at INRS
Organizer: Prof. Kulbir Ghuman (INRS)Promouvoir la recherche computationnelle pour l'énergie durable à l'INRS
Advances in Computational Energy Materials Research
Organizers: Prof. Kulbir Ghuman (INRS), Prof. Kenneth Beyerlein (INRS), Dr. Parastoo Agharezaei (INRS), and Dr. Jose Madrid (INRS)Avancées en recherche computationnelle sur les matériaux énergétiques
Closing the Gap Between Industry and Computational Materials ResearchCombler le fossé entre l'industrie et la recherche computationnelle sur les matériaux
Join our growing community of researchers, academics, and industry partners from around the world.Rejoignez notre communauté croissante de chercheurs, d'universitaires et de partenaires industriels du monde entier.
