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Tom BraeckeveltView profile

Research Fellow

• Materials Science
• Perovskite Solar Cells
• Computational Chemistry
• +3 more

Tom Braeckevelt is a Research Fellow at Ghent University, Belgium, working within the computational materials science group led by Prof. Veronique Van Speybroeck. Based at Tech Lane Ghent Science Park (Technologiepark 46, Zwijnaarde), he collaborates extensively with experimental teams including Prof. Johan Hofkens (photophysics) and Prof. Sara Bals (electron microscopy), bridging theoretical modeling with advanced characterization techniques to solve stability challenges in next-generation photovoltaics. Education: PhD in Materials Science, Ghent University (2018). Dissertation: Designing 2D hybrid organic-inorganic perovskites for game-changing photovoltaics , supervised by Prof. Veronique Van Speybroeck and Dr. Kurt Lejaeghere. His research centers on perovskite stability mechanisms through multiscale computational modeling (DFT, machine learning potentials, molecular dynamics) integrated with experimental validation (TEM, GIWAXS, spectroscopy). Key focus areas include phase transition kinetics, strain engineering, doping strategies, and interfacial design for cesium lead halide perovskites. This work addresses critical barriers to commercial solar cell deployment, particularly ambient-condition stability and efficiency retention. From 2019-2025, Dr. Braeckevelt co-authored 13 high-impact publications including Science (2019), Nature Communications (2022), and ACS Nano (2025), demonstrating progression from fundamental phase transition studies to machine learning-enhanced stability solutions. Recent work expands into covalent organic frameworks and rare-event sampling algorithms, reflecting methodological diversification while maintaining photovoltaic applications as the core driver. No scientific awards or fellowships were documented in the source materials. Supported by institutional research grants at Ghent University, Dr. Braeckevelt has presented findings at 8+ international conferences including PSCO19 (Lausanne), ICAMM (Rennes), and DFT2022 (Brussels). His invited talk at the 2025 Eindhoven Psiflow workshop highlights growing recognition in machine learning for perovskites. No student supervision roles were indicated in current position. He operates within Ghent's integrated materials research ecosystem, contributing to cross-disciplinary projects that combine computational prediction with nanoscale characterization to accelerate renewable energy technology development.

Heather J. KulikView profile

Professor

• Computational Chemistry
• Materials Science
• Machine Learning in Chemistry
• +3 more

Heather J. Kulik is the Lammot du Pont (1901) Professor of Chemical Engineering and Professor of Chemistry at MIT. She leads the Kulik Group, focusing on computational chemistry, materials science, and machine learning for catalysis and materials discovery. Her affiliations include MIT's Department of Chemical Engineering, the Chemistry Department, and interdisciplinary centers like the Center for Enhanced Nanofluidic Transport (CENT) EFRC and the NSF Center for the Chemistry of Molecularly Optimized Networks (MONET). Education: B.E. in Chemical Engineering, Cooper Union (2004) Ph.D. in Materials Science and Engineering, MIT (2009) Postdoctoral research at Lawrence Livermore National Laboratory (2010) and Stanford University (2010–2013) Research Interests: Her work spans multi-scale modeling, electronic structure calculations, and machine learning for designing new materials (e.g., metal-organic frameworks, enzymes, organometallics). Key areas include computational catalysis, enzyme mechanism elucidation, and autonomous method selection for simulations. She emphasizes predictive accuracy in open-shell transition metal chemistry. Articles Trends: Recent work highlights machine learning-driven discovery of catalysts (e.g., methane-to-methanol), stability analysis of metal-organic frameworks, and quantum mechanical insights into enzymatic reactions. Publications emphasize applications in energy storage, environmental remediation, and biochemical processes. Awards: Burroughs Wellcome Fund Career Award (2012–2017) Sloan Fellowship (2021) AAAS Marion Milligan Mason Award (2019–2020) Advising & Grants: Advises students on computational and experimental projects, leveraging funding from agencies like NSF, DARPA, and the Department of Energy. Recent grants support machine learning integration in catalysis and materials informatics. Labs & Teams: Collaborates with experimental groups in biochemistry, materials science, and engineering. Her lab develops tools like the molSimplify toolkit and the CoRE MOF DB for data-driven discovery.

Irene AriasView profile

Professor

• Modeling and simulation of active materials
• Fracture mechanics in electromechanical materials
• Phase-field models of fracture
• +3 more

Irene Arias is a Professor at the Universitat Politècnica de Catalunya (UPC) and an ICREA Academia Awardee. She holds a PhD in Mechanical Engineering from Northwestern University (2003) and a BS/MS in Civil Engineering from UPC. Her postdoctoral research at Caltech focused on computational solid mechanics under Prof. Michael Ortiz. Her research interests revolve around modeling and simulation of active materials, particularly flexoelectricity in solids. She investigates fracture mechanics in electromechanical systems, phase-field models of fracture, and ferroelectric materials. Recent work emphasizes flexoelectric effects in nanoscale materials and their applications in electromechanical transduction. Publications span computational mechanics, metamaterials, and nanotechnology. Notable contributions include modeling surface effects in flexoelectric materials and developing topology optimization frameworks for apparent piezoelectricity. She also leads the Spanish Association of Numerical Methods in Engineering (SENI-CIMNE).

Javier B. GiorgiView profile

Professor

• Catalytic Processes
• Fuel Cells
• Biomass Utilization
• +4 more

Javier B. Giorgi is a Full Professor in the Department of Chemistry and Biomolecular Sciences at the University of Ottawa, Canada. He holds an affiliated professorship at the Chemistry Laboratory of ENS de Lyon (2023-2025), with planned stays in 2024 and 2025. His research focuses on catalytic processes for fuel cells, biomass utilization, and atmospheric chemistry, leveraging experimental and computational methods. Education: BSc from Concordia University PhD from University of Toronto (supervisor: Nobel Laureate JC Polanyi) Research interests include surface interactions in catalysis, sulfide catalysts, and material science. He co-leads the LIA-FunCat project with ENS de Lyon, studying lignin model molecules and platinum catalysis. Collaborations involve experimental UHV spectroscopy and computational modeling. Key achievements include identifying phenoxy as a critical intermediate in lignin decomposition and advancing understanding of sulfide photocatalysts. His work bridges theory and experiment to optimize biomass valorization. Key Collaborations: Carine Michel (ENS de Lyon) Philippe Sautet (computational modeling) Research methods include single-crystal surface analysis and first-principles calculations. Future work emphasizes sustainable catalyst development using sulfide materials.

Marie BöttcherView profile

Research Fellow

• Theoretical and Computational Physics
• Thermodynamics
• Spintronics
• +5 more

Dr. Marie Böttcher is a Postdoctoral Researcher at the Institute of Physics, Johannes Gutenberg University Mainz, working within the INSPIRE Group and SPICE research initiative. Her research centers on theoretical and computational spintronics, specializing in magnetic skyrmions and chiral magnetic structures using advanced Monte Carlo techniques. Her primary research interests include Theoretical and Computational Physics, Thermodynamics, Spintronics, and Nanomagnetism. She employs parallel tempering Monte Carlo simulations to investigate phase transitions and thermodynamic properties of frustrated spin systems, focusing on temperature/magnetic field dependencies critical for skyrmion-based data storage applications. This work addresses energy landscape complexities in metastable magnetic states. Analysis of her recent publications reveals a cohesive focus on computational magnetism, particularly skyrmion modeling in ultrathin films and heterostructures. Her contributions span first-principles parameter extraction, current-induced skyrmion generation, and stabilization mechanisms at low magnetic fields, advancing topological spintronics for next-generation memory devices. Dr. Böttcher actively participates in the SPICE group within the Collaborative Research Centre SFB/TRR 173 "Spin+X", engaging in interdisciplinary research on spin phenomena through seminars and collaborative projects in the Hard Condensed Matter Theory group.

Angelo BongiornoView profile

Associate Professor

• Materials Science
• Computational Chemistry
• Condensed Matter Physics
• +3 more

Angelo Bongiorno is an Associate Professor of Chemistry at the College of Staten Island, CUNY, since 2015. Previously, he held faculty positions at Georgia Tech’s School of Chemistry and Biochemistry (2008–2014) and School of Physics (2014–2015). He earned a B.S. and M.S. in Physics from the University of Milan (Italy) and a Ph.D. in Physics from the École Polytechnique Fédérale de Lausanne (Switzerland). His research focuses on computational and theoretical studies of materials, particularly 2D materials like graphene, defects in solids, elastic properties, and energy-related applications. Educations: B.S. Physics, University of Milan, 1995 M.S. Materials Science, University of Milan, 1995 Ph.D. Physics, École Polytechnique Fédérale de Lausanne, 2003 Research Interests: Dr. Bongiorno applies density functional theory (DFT) to investigate materials under extreme conditions, such as graphene-based ultra-hard carbon films, elastic coupling in layered systems, and proton transport in solid-oxide fuel cells. His work bridges computational chemistry, solid-state physics, and nanotechnology, with applications in energy storage and nanomaterials. Articles: His most recent publications (2020–2024) explore nonlinear elasticity of amorphous materials, oxygen activation in enzymes, and mechanical properties of 2D boron nitride under pressure. These studies highlight his expertise in interdisciplinary material science. Labs/Teams: Active collaborations span computational modeling and experimental validation of material properties, often involving international teams in Europe and the U.S.

• Condensed Matter Physics
• Molecular Dynamics
• Molten Salts
• +5 more

Joaquim Trullàs Simó is a Professor in the Department of Physics at the Polytechnic University of Catalonia (UPC), affiliated with the Barcelona School of Architecture (ETSAB). With over 100 research activities spanning more than three decades, he has established himself as a leading researcher in condensed matter physics and molecular simulation, maintaining active research output through 2022. His research focuses on condensed matter physics , particularly the structural and dynamic properties of molten salts and ionic liquids. Trullàs employs molecular dynamics simulations to investigate polarization effects, transport properties, and structural characteristics of various condensed systems. His work bridges theoretical physics with practical applications in materials science, with particular expertise in polarizable ion models for ionic systems. Trullàs has published extensively in top physics journals including the Journal of Chemical Physics and Physical Review B. His research demonstrates a consistent focus on understanding fundamental properties of molten salts through computational approaches, with recent work emphasizing polarizable ion models and their applications to silver and copper halides. He has supervised multiple doctoral students, including Bitrián, V., and has secured 20 competitive research projects funded by Spanish national programs and the Catalan government. His collaborative network spans across Spain with 34 collaborations with Alcaraz Sendra, Olga, 30 with Giro Roca, Antoni, and significant work with Bitrian Varea, Vicente. Trullàs is a key member of the CCQM (Condensed, Complex and Quantum Matter Group) at UPC, where he contributes to advancing computational methods in condensed matter physics. His work continues to influence the field of molecular simulation of ionic systems with applications in battery materials and ionic conductors.

Jian Xiang LianView profile

Researcher

• Electrochemical Energy Storage
• Solid-State Materials
• Graphene Functionalization
• +6 more

Dr. Jian Xiang Lian is a computational researcher specializing in solid-state materials for energy applications. His career spans multiple institutions, including the University of Mons (UMONS) where he completed his PhD (2013-2017) under Prof. Yoann Olivier and Prof. David Beljonne. He continued postdoctoral work at UMONS (2017), CIC energiGUNE (2018-2021), and now contributes to clean energy research at the University of Calgary (since 2021). University of Mons (PhD, Postdoc) CIC energiGUNE (Postdoc) University of Calgary (Researcher) Research Focus: Atomistic and quantum simulations using Density Functional Theory (DFT) and Molecular Dynamics (MD) for energy storage systems, including: Graphene functionalization for charge transport modulation Room-temperature ionic liquids (RTILs) at graphene interfaces Oxygen and ionic diffusion in layered/mixed transition metal oxides Metal-organic frameworks (MOFs) for CO2 capture Machine learning applications in materials discovery Scientific Contributions: Jian Xiang Lian's work explores fundamental mechanisms in electrochemical systems, advancing sodium-ion batteries, lithium metal batteries, and CO2 reduction technologies. Key findings include Ti-doping effects on Na-ion mobility, oxygen vacancy dynamics in spinels, and electrolyte stability engineering. 2018: Oxygen vacancies in Co3-xMnxO4 spinels 2020: Nitridophosphates for high-voltage cathodes 2021: Perfluoropolyether electrolytes for lithium metal interfaces

Peter BoseView profile

Researcher

• Solid-State Physics
• Quantum Physics
• Electronic Transport
• +4 more

Peter Bose is a researcher at the Institute of Physics, Faculty of Natural Sciences II at Martin Luther University Halle-Wittenberg, specializing in quantum theory of solids with emphasis on electronic transport phenomena in tunnel junctions. His research expertise includes: Solid-State and Quantum Physics Nanoscale Electronic Transport Tunnel Magnetoresistance Effects Computational Methods in Condensed Matter Interface Phenomena in Magnetic Systems Dr. Bose employs advanced computational techniques based on the Landauer-Büttiker formalism and multiple scattering theory to investigate quantum transport properties. His work demonstrates how atomic-scale interface structures critically influence electronic behavior in planar tunnel junctions, with significant implications for spintronic device design. His research has revealed substantial reductions in tunnel magnetoresistance ratios due to interfacial oxygen contamination and explored potential tuning mechanisms through magnetic interlayers. These findings contribute to the fundamental understanding of quantum transport in magnetic multilayer systems.

Wei YangView profile

Professor

• Computational Chemistry
• Biophysics
• Structural Biology
• +7 more

Dr. Wei Yang is a Professor and Chair at Florida State University, where he leads research in computational biophysics. He earned his Ph.D. from the State University of New York at Stony Brook in 2001. His laboratory develops advanced atomistic simulation techniques to study complex biomolecular systems, with interdisciplinary applications spanning biochemistry, materials science, and biophysics. Research Focus: Dr. Yang's work centers on three pillars: First-principles protein/ligand design using quantum mechanical approaches Multi-scale simulation of biochemical events (DNA repair, enzyme kinetics, biomolecular recognition) Development of efficient computational methods including QM/MM, free energy sampling, and conformational analysis His recent publications demonstrate strong emphasis on methodological innovations in molecular dynamics (e.g., free energy surface construction, polarizable force fields) with applications to protein dynamics, membrane transport, and catalytic mechanisms. Work frequently integrates machine learning resampling techniques and experimental validation. Dr. Yang directs an active computational research group (Wei Yang Lab) focused on pushing boundaries in biomolecular simulation. While no specific awards or grants are detailed in available sources, his scholarly output reflects sustained contributions to computational chemistry methodology.

Pierre Ferdinand P. PoudeuView profile

Professor

• Thermoelectric Materials
• Spintronics
• Energy Conversion
• +5 more

Pierre Ferdinand P. Poudeu is a Professor in the Department of Materials Science & Engineering at the University of Michigan , where he has been since at least 2011. His research focuses on the design, synthesis, and evaluation of solid-state inorganic materials for thermoelectric, spintronic, photovoltaic, and energy storage applications, with a particular emphasis on understanding and controlling multifunctional material properties. Educations: B.S. and M.S. in Chemistry from University of Yaoundé-I (1996, 1998), Ph.D. in Inorganic Solid State Chemistry from Dresden University of Technology (2004) Professional Experience: Assistant Professor at University of New Orleans (2007-2011), Postdoctoral positions at Northwestern and Michigan State Universities Research Interests center on discovering materials with combined functionalities, particularly for thermoelectric energy conversion and spintronic devices . His work involves crystal structure manipulation, defect engineering, and nanocomposite design to optimize electronic, thermal, and magnetic properties. Recent efforts highlight ultra-low thermal conductivity composites , Anderson localization in doped systems, and dynamic recrystallization for mechanical robustness. Scientific Contributions include 15 recent publications (2022-2025) on topics like Ag2Te solid solutions , Cu2Se composites , and Bi2Te3 nanostructuring . His group has produced notable alumni now working at LAM Research , Intel , and 3M India . Awards: NSF-CAREER (2010), UNO Early Research Professor (2010) Editorial Roles: Associate Editor of Reviews in Advanced Sciences & Engineering (2011-), Editorial Board of Journal of Nanoengineering & Nanomanufacturing (2010-) Poudeu's lab supervises current graduate students Brandon Buchanan , Yixuan Chen , Lamia Dawahre , Yiqiao Huang , Ruiming Lu , and Juan Lopez . Former advisees include Erica Chen (LAM Research), Honore Djieutedjeu (Intel), Pranati Sahoo (3M India), and Alan Olvera (LAM Research).

Liang QiView profile

Associate Professor

• Computational Materials Science
• Mechanical Properties of Materials
• Chemical Properties of Materials
• +3 more

Liang Qi serves as Associate Professor in the Department of Materials Science and Engineering at the University of Michigan's College of Engineering, where he leads computational research on mechanical and chemical properties of advanced materials. Education: Ph.D. in Materials Science and Engineering, University of Pennsylvania (2009) M.S. in Materials Science and Engineering, Ohio State University (2007) B.E. in Materials Science and Engineering, Tsinghua University (2003) Research Interests: Dr. Qi's work integrates first-principles calculations , atomistic simulations , multiscale modeling , and statistical machine learning to investigate deformation mechanisms, phase transformations, and microstructure-property relationships. His research spans titanium alloys, magnesium systems, high-entropy alloys, and semiconductor nanostructures, with emphasis on additive manufacturing processes and computational alloy design. The group develops predictive models for mechanical behavior under extreme conditions while bridging simulation with experimental validation. Analysis of recent publications reveals dominant trends in additive manufacturing of refractory alloys , grain boundary engineering in lightweight metals , and machine learning-accelerated materials discovery . Key focus areas include laser powder bed fusion processing, twinning mechanisms in hexagonal metals, and corrosion modeling in energy-relevant alloys, demonstrating strong alignment with Department of Energy and NSF priority research areas. Scientific Awards: TMS MPMD Young Leaders Professional Development Award (2021) National Science Foundation CAREER Award (2019) Dr. Qi's research is supported by competitive federal funding, notably the NSF CAREER award enabling computationally guided alloy design. His prior postdoctoral positions at MIT (Nuclear Science), University of Pennsylvania (Materials Science), and UC Berkeley (Materials Science) established foundations in multiscale modeling of structural materials. Current work integrates machine learning with physics-based simulations to accelerate development of next-generation structural alloys. His computational materials science group maintains active collaborations with experimental labs across the College of Engineering, particularly in the Center for新材料 Research, focusing on in-situ characterization of deformation mechanisms and additive manufacturing processes.

Haiyuan WangView profile

Researcher

• Two-Dimensional Materials
• Perovskite Solar Cells
• Boron Nitride
• +7 more

Haiyuan Wang is a Researcher at the Department of Energy Conversion and Storage at the Technical University of Denmark (DTU) . Their work focuses on atomic-scale modeling of materials for energy applications, particularly perovskite solar cells and quantum emitters in 2D materials. Research Interests Research spans Perovskite solar cell stability and defect passivation Quantum emitter engineering in 2D materials Machine learning for materials discovery Strain engineering in oxide membranes Electronic and vibronic coupling at interfaces Recent Publications Key contributions include 2025: Defect passivation in perovskite photovoltaics 2025: Room-temperature quantum emitters in α-MoO₃ 2024: Spatial conformation engineering for stable perovskite cells with methodologies ranging from first-principles simulations to data-driven approaches.

Tao PangView profile

Professor

• Theoretical Physics
• Computational Physics
• Condensed Matter Physics
• +3 more

Dr. Tao Pang is a full-time Professor of Physics at the University of Nevada, Las Vegas . His research focuses on theoretical and computational methods to study novel materials and structures, including cold atoms, supersolids, and highly correlated quantum systems. Email: tao.pang@unlv.edu Phone: (702) 895-4454 Research Interests : Dr. Pang's group develops and applies path-integral and diffusion quantum Monte Carlo methods to investigate quantum many-body effects in cold atoms/molecules, supersolidity, and correlated systems. Their work includes studying Bose-Einstein condensation, quantum fluctuations in solid helium, and structural properties of clusters. Publication Trends : Recent articles span computational physics, quantum mechanics, and materials science, with a focus on Monte Carlo simulations, first-principles calculations, and low-dimensional systems. Key topics include phase transitions in trapped atoms, quantum cluster dynamics, and electronic/structural characterization of materials.

• Condensed Matter Physics
• Materials Physics
• Nanotechnology
• +3 more

Prof. Dr. Hülya ÖZTÜRK is a Turkish physicist specializing in Condensed Matter Physics , Materials Physics , and Nanotechnology at Kırşehir Ahi Evran University since 2021. She has held academic positions at Gazi University and Ondokuz Mayıs University, with a career spanning computational materials science and experimental collaborations in biomedical research. Education: PhD in Physics (2001), Master’s (1997), and Bachelor’s (1993) from Ondokuz Mayıs University Research: Focuses on high-pressure structural phase transitions in materials like metal dioxides , transition metal carbides , and chalcogenides , using ab initio and molecular dynamics simulations. Her recent work includes investigating structural-electronic correlations in compounds such as SrFCl and PbTe. Collaborations span computational modeling with Cihan Kürkçü (49 joint projects) and biomedical studies with Ahmet Güven in pediatric surgery . She has published over 118 works and received the 2004 Gazi University Publication Award . As an advisor, she has guided 9 doctoral and master’s students in materials science.