Dr. Peichen Zhong is an Assistant Professor in the Department of Materials Science and Engineering at the National University of Singapore (NUS). He leads the Applied Machine Learning and Materials Modeling (AM³) Group, focused on advancing computational methods for clean energy technologies. His research integrates machine learning with atomistic simulations to tackle challenges in battery materials, disordered materials, and sustainable energy systems. Education: B.S. in Physics from University of Science and Technology of China (2018); Ph.D. in Materials Science from UC Berkeley (2023, advised by Prof. Gerbrand Ceder); Postdoctoral training at Lawrence Berkeley National Lab and BIDMaP, co-advised by Persson, Cheng, and Krishnapriyan. Research Interests: Computational modeling of battery cathodes/electrolytes, AI-driven interatomic potentials, statistical mechanics in disordered materials, and generative models for scientific discovery. Key areas include Li/Na-ion batteries, solid-state reactions, and sustainable energy materials. Awards: BIDMaP Emerging Scholar Fellowship (UC Berkeley CDSS, 202?), 2023 Rising Stars in Materials Science (CMU/MIT/Stanford). Labs/Teams: The AM³ Group at NUS MSE focuses on interdisciplinary research combining theory, computation, and AI4Science. Current openings include PhD students and postdoctoral researchers.
University of California , Santa Barbara (UCSB)United States
Chris G. Van de Walle is the Herbert Kroemer Distinguished Professor in the Department of Materials at the University of California, Santa Barbara's College of Engineering. As a member of the National Academy of Engineering and fellow of multiple prestigious scientific societies including the American Physical Society and Materials Research Society, he leads the Computational Materials Group which is part of UCSB's strong computational science cluster within the Materials Department. His research interests focus on novel electronic materials, particularly wide-band-gap semiconductors (III-V nitrides, II-VI compounds), transparent conductors, complex oxides, loss mechanisms in light emitters, two-dimensional conductors, quantum information science, and the physics and chemistry of hydrogen interactions with solids. His group uses first-principles computational techniques to study atomic and electronic structure of crystalline, polycrystalline and amorphous materials, interfaces, surfaces, defects, and heterojunctions. Analysis of his recent publications reveals a strong focus on semiconductor materials for quantum technologies, with particular emphasis on GaN, Ga 2 O 3 , and related compounds. His work combines computational materials science with applications in optoelectronics, quantum information, and energy technologies, demonstrating consistent innovation in understanding defects and their role in material properties. Major Awards and Recognitions: Aneesur Rahman Prize for Computational Physics (APS) Materials Theory Award (MRS) Vannevar Bush Faculty Fellowship (DoD) John Bardeen Award (TMS) Medard W. Welch Award (AVS) Highly Cited Researcher (Clarivate Analytics) Professor Van de Walle has mentored numerous successful researchers, including Dr. Fangzhou Zhao (Corbett Prize winner) and Dr. Mark Turiansky (APS Nicholas Metropolis Award recipient). His group maintains strong connections with the UCSB Quantum Foundry and the Solid State Lighting and Energy Electronics Center, demonstrating collaborative research efforts across multiple disciplines. The group actively investigates defects for quantum information science, loss mechanisms in light emitters, nitride semiconductors, halide perovskites, oxides, and hydrogen interactions with materials.
Dr. Adriana Bocchini is a Researcher at the University of Paderborn , affiliated with the Theoretical Materials Physics department and the Quantum Materials Modelling group. Her work focuses on computational modeling of materials, particularly crystal defects, surface adsorption, and electrochemical properties using advanced theoretical methods. Research Interests: Adriana's research spans Theoretical Materials Physics and Quantum Materials Modelling , with a focus on Defect modeling in ferroelectric materials Surface adsorption mechanisms Electronic structure calculations First-principles simulations Recent Publications: She has contributed to studies on radiation-induced defects in KTiOPO 4 , Mg doping effects in lithium niobate, phosphonic acid interactions with bismuth oxide, and electrochemical properties of doped RTP crystals, all leveraging computational approaches like Density Functional Theory (DFT). Labs & Teams: Adriana is actively involved in the Theoretical Materials Physics and Quantum Materials Modelling groups at the University of Paderborn, advancing computational studies in materials science.
William F. Schneider is the Keating-Crawford Professor of Chemical Engineering and Chair of the Department of Chemical and Biomolecular Engineering at the University of Notre Dame's College of Engineering. He also holds a concurrent professorship in the Department of Chemistry and Biochemistry. Dr. Schneider leads the Computational Environmental Catalysis research group focused on applying density functional theory (DFT) simulations to solve problems in energy and the environment. Dr. Schneider's educational background includes a Ph.D. in Chemistry from Ohio State University (1991) and a B.S. in Chemistry from the University of Michigan-Dearborn (1986). Before joining Notre Dame in 2004 as an Associate Professor, he worked at the Ford Motor Company Research Laboratory where he developed expertise in catalytic chemistry related to automobile emissions control. Dr. Schneider's research focuses on molecular-scale understanding of heterogeneous catalysis, with particular emphasis on energy-related applications. His group uses computationally intensive molecular simulations to understand and predict chemical properties and reactivity from first principles. Key research areas include: Zeolites for NOx reduction Catalysis at metal surfaces Catalysis for shale gas conversion Energy-directed catalysis Carbon capture and conversion Sustainable bio/fossil fuels His recent publications demonstrate a strong focus on computational approaches to understanding catalytic mechanisms, particularly in zeolite systems for environmental applications and energy conversion processes. The research often combines density functional theory with microkinetic modeling to provide molecular-level insights into catalytic processes. Dr. Schneider has received numerous honors including: Dorini Family Chair of Energy Studies Keating-Crawford Professor of Chemical Engineering Fellow of the American Association for the Advancement of Science James A. Burns, C.S.C., Award for outstanding mentorship of doctoral students Executive Editor of the Journal of Physical Chemistry C As an advisor, Dr. Schneider mentors numerous graduate students and postdocs in the Computational Molecular Sciences and Engineering Laboratory (CoMSEL). His research group collaborates closely with experimentalists to validate computational findings and accelerate their application. Current projects include investigations into plasma-catalytic processes, copper-zeolite systems for methane oxidation, and computational screening of catalysts for various energy applications. Dr. Schneider's research is supported by various grants focusing on energy conversion, environmental catalysis, and computational materials design. He leads the Computational Environmental Catalysis group which is part of the broader CoMSEL research community at Notre Dame.
Associate Professor Quek Su Ying is affiliated with the Department of Physics at the National University of Singapore (NUS) and serves as Assistant Dean (Special Duties). Her research focuses on theoretical and computational approaches to understanding the electronic, vibrational, and transport properties of emerging materials, particularly 2D and organic systems. Affiliations : Institute of High Performance Computing, Centre for Advanced 2D Materials, NUS Research Interests : First principles calculations (mean field and many-electron perturbation theory), interface science, electronic energy level alignment, and transport in emerging materials. Her work includes studies of exciton condensation, quantum emitters, and valleytronic control via magnetic fields. Article Trends : Recent publications highlight investigations into 2D materials, organic-inorganic interfaces, and quantum phenomena. Topics include exciton dynamics, defect engineering, charge density waves, and spin-dependent transport, employing advanced ab initio methods like GW theory. Scientific Awards : Singapore NRF Fellowship Advising & Collaborations : Her group develops state-of-the-art computational methods and collaborates with experimental teams. Notable affiliations include Google Scholar Profile and partnerships with institutions like the Institute of High Performance Computing. Labs & Teams : Associated with the Centre for Advanced 2D Materials at NUS, which supports interdisciplinary research on graphene and related 2D systems. Her work bridges theoretical modeling and experimental validation.
Dr. Christopher M. Wolverton is a Professor of Materials Science and Engineering at Northwestern University , where he leads the Wolverton Research Group . His work focuses on computational materials science with applications in energy sustainability , particularly in batteries , hydrogen storage , and thermoelectrics . PhD in Physics from University of California, Berkeley BS in Physics (summa cum laude) from University of Texas, Austin His research leverages first-principles quantum mechanical simulations and machine learning to enable virtual materials synthesis before laboratory testing. The group specializes in hybrid computational methods integrating Density Functional Theory (DFT) , Monte Carlo simulations , and phase-field microstructural models . The article portfolio shows leadership in energy storage materials , with recent work on data-driven nanoparticle facet control , mixed-anion semiconductors , and machine learning-accelerated discovery . Publications span top journals including Nature Energy , Nature Materials , and Science . 2006 Ford Motor Company Technical Achievement Award 2005 Ford Patent & Publication Awards 2003 Ford Environmental/Physical Sciences Recognition As advisor to PhD candidates Zhenpeng Yao , Shiqiang Hao , and Shane Patel , he fosters interdisciplinary research connecting materials informatics with experimental validation . The group maintains active collaborations with Argonne National Lab and MIT/Harvard teams.
Arunima Singh is an Assistant Professor in the Department of Physics at Arizona State University (ASU), with graduate faculty status in the Materials Science and Engineering Department. Her work focuses on computational materials discovery, leveraging first-principics simulations and data science to accelerate the design of materials for energy applications. She leads research at the Computational Materials Design Lab and co-leads a thrust at ULTRA, a DOE-Energy Frontier Research Center, and has received the 2023 Department of Energy Early Career Research Program Award. Ph.D., Cornell University (2014) B.Tech., Indian Institute of Technology Kharagpur (2009) Her research bridges materials science , surface science , and renewable energy , with a strong emphasis on 2D materials , nanostructures , and machine learning for materials design. She also explores electronic properties at material interfaces and phonon behavior at grain boundaries. The 2025–2023 articles highlight her expertise in heterostructures , wide bandgap materials , and data-driven discovery , with recurring themes in solar energy conversion , nanoengineering , and first-principles simulations . These works often involve machine learning and high-throughput workflows for materials optimization. Scientific Awards 2023 Department of Energy (DOE) Early Career Research Program Award She teaches courses such as Quantum Theory of Solids I , University Physics I: Mechanics , and research/dissertation sections (PHY 792, MSE 792, etc.). Her service includes expertise in computational modeling , solar materials , and nanoscience .
Professor Emilio Artacho is a faculty member in the Department of Physics at the University of Cambridge, based at the Cavendish Laboratory. He transitioned from the Department of Earth Sciences in 2011, where he was granted a Professorship in 2006. His research focuses on computational simulations of non-equilibrium processes in condensed matter, particularly using first-principles molecular dynamics and density-functional theory. He co-developed the SIESTA program for linear-scaling electronic structure calculations, widely utilized in computational materials science. Artacho’s work spans far-from-equilibrium phenomena in irradiated matter, multiferroics, nanoconfined water systems, and surface chemistry. His contributions include studies of electronic stopping power in materials, 2D electron gas formation at ferroelectric interfaces, and the structural dynamics of water under confinement. His academic roles include adjunct positions at Ikerbasque (Nanogune, Spain) and visiting professorships at institutions like the University of California, Berkeley, and École Normale Supérieure de Lyon. Research interests are anchored in theoretical condensed matter physics, with applications to nanomaterials, radiation effects, and interfacial phenomena. His computational methods bridge quantum mechanics and classical dynamics, enabling insights into complex systems like proton-irradiated solar cells and confined water films.
Prof. Annalisa Manera is a Full Professor at ETH Zurich's Department of Mechanical and Process Engineering since July 2021, specializing in nuclear systems and multiphase flows. Previously, she held a professorship at the University of Michigan's Nuclear Engineering Department from 2011 to 2021. Her research focuses on advanced experimental techniques for single-phase and multiphase flows, high-resolution CFD validation, and computational tools for nuclear systems. She co-directs the Experimental and Computational Multiphase Flow (ECMF) Lab and the High Resolution Imaging Lab. Education: M.Sc. in Nuclear Engineering (University of Pisa, summa cum laude) and Ph.D. in Nuclear Engineering (Delft University of Technology). Awards include the ANS Bal-Raj Sehgal Memorial Award (2022) and the US DOE CASL Director’s Award (2016), alongside being an American Nuclear Society Fellow. Her work bridges nuclear safety, thermal-hydraulics, and computational modeling, with contributions to polaron physics, electron-phonon interactions, and material simulations. Courses taught include Nuclear Energy Conversion and Beyond-Design-Basis Safety.
Michael John Janik is a Professor in the Department of Chemical Engineering at Pennsylvania State University, with significant affiliation to the Institute of Energy and the Environment (IEE). His academic profile demonstrates exceptional research productivity with 270 research outputs, 25 funded projects, and substantial scholarly impact reflected in 17,238 citations and an h-index of 61. His research expertise centers on computational chemistry with particular focus on Density Functional Theory applications to catalysis and electrocatalysis. The fingerprint analysis of his work reveals strong concentrations in Density Functional Theory (76%), Oxidation Reactions (36%), Carbon Dioxide research (29%), Adsorption phenomena (27%), and First Principles Chemistry (22%). His work significantly contributes to UN Sustainable Development Goals related to clean energy and climate action. Analysis of his recent publications (2020-2025) reveals a strong research trajectory in electrocatalysis, particularly examining cation effects on CO 2 reduction mechanisms, intermetallic catalyst design, and computational modeling of electrochemical systems. His work bridges fundamental computational chemistry with practical applications in sustainable energy conversion. h-index of 61 17,238 total citations Multiple high-impact publications in journals including Nature Catalysis, Journal of the American Chemical Society, and Science Advances Professor Janik actively leads and collaborates on numerous research projects, particularly with Dr. Rioux and other colleagues, focusing on advanced catalyst development and electrochemical energy conversion systems. His current research portfolio includes multiple active NSF-funded projects extending through 2027 that address critical challenges in electrocatalysis, CO 2 reduction, and intermetallic catalyst design. His research group maintains strong connections with the Institute of Energy and the Environment, positioning his work at the intersection of fundamental computational chemistry and applied energy solutions. Current projects include combining DFT with classical simulations to predict solvation effects, developing high-entropy alloys for catalysis, and studying oxide overlayers in CO 2 reaction systems.
Asst. Prof. OU Pengfei is an Assistant Professor and NUS Presidential Young Professor in the Department of Chemistry at the National University of Singapore, Faculty of Science. He leads the AI for Chemistry (AI4Chem) research group, focusing on computational catalysis, machine learning, and materials science. Previously, he was a Research Associate at Northwestern University and a Postdoctoral Fellow at the University of Toronto under Prof. Edward H. Sargent, and earned his Ph.D. from McGill University. Education: Ph.D., McGill University, 2020 M.Eng., Central South University, 2015 B.Eng., Central South University, 2012 Research interests include catalyst design for electrochemical reactions using ab initio DFT, molecular dynamics simulations, and AI-driven methods. He develops dynamic simulations of chemical processes under reaction conditions and machine learning tools for accelerated catalyst discovery. His work addresses challenges in energy and environmental applications such as CO2 reduction and hydrogen evolution. Notable awards include the NUS Presidential Young Professorship (2024), Climate Positive Energy Postdoctoral Fellowship (2021), and Chinese Government Award for Outstanding Self-Financed Students Abroad (2020). Labs/Teams: The AI4Chem group integrates theory-guided and data-driven approaches to advance computational catalysis, with three core research directions: (1) reaction mechanism exploration and catalyst optimization, (2) dynamic structure-performance relationships under reaction conditions, and (3) machine learning algorithms for high-throughput screening.
Olle Eriksson is a Professor in the Department of Physics and Astronomy at Uppsala University, specifically affiliated with the Materials Theory division. His research focuses on theoretical and computational approaches to understanding magnetic materials and their properties. His primary research interests include first principles calculations of bulk materials and surfaces, with particular emphasis on magnetism and chemical bonding. His methodological expertise spans full-potential implementations of density functional theory, dynamical mean-field theory, and self-interaction correction. He also conducts calculations of finite temperature magnetism using Monte Carlo simulations and atomistic spin-dynamics simulations, as well as investigations into lattice dynamics and finite temperature effects on phase stability. Professor Eriksson's recent work demonstrates a strong focus on magnetocaloric materials for magnetic refrigeration applications, two-dimensional magnetic materials including van der Waals magnets, topological magnetic textures such as skyrmions, and computational methods for improving density functional theory. His research has significant implications for energy-efficient cooling technologies, next-generation spintronic devices, and fundamental understanding of quantum magnetic phenomena. Materials Science : Magnetocaloric materials, battery materials, 2D materials Computational Physics : Density functional theory, Monte Carlo simulations, spin dynamics Magnetism : Topological textures, chiral magnets, ultrafast dynamics His extensive publication record shows consistent contributions to high-impact journals across physics and materials science, with a notable increase in interdisciplinary work connecting computational physics with materials design for energy applications.
Paul Erhart is a Professor in Condensed Matter and Materials Theory at the Department of Physics, Chalmers University. He received his PhD from Technische Universität Darmstadt in 2006, followed by postdoctoral and staff positions at Lawrence Livermore National Laboratory from 2007, before joining Chalmers in 2011. His research bridges computational physics, materials science, and machine learning to tackle fundamental problems in materials design and characterization. Dr. Erhart's research focuses on computational materials science with particular emphasis on condensed matter physics, nanomaterials, and quantum materials. His work spans from developing computational methods like machine-learned potentials (GPUMD, neuroevolution potentials) to studying fundamental phenomena in perovskites, 2D materials, thermal transport, and plasmonics. He has pioneered approaches connecting simulation with experimental techniques through correlation functions and has made significant contributions to understanding phase transitions, defect physics, and electronic structure in complex materials systems. Analysis of his recent publications reveals a strong trend toward integrating machine learning with traditional computational physics methods. His work increasingly focuses on developing and applying neuroevolution potentials to study thermal properties, phase transitions, and optical phenomena in materials. There's also a clear emphasis on connecting computational results with experimental observations, particularly in neutron scattering, Raman spectroscopy, and plasmonic sensing applications. His research spans fundamental materials physics to applied areas like hydrogen sensing and sustainable materials development. Dr. Erhart has contributed to numerous software packages essential to the computational materials science community, including WulffPack for Wulff constructions, Dynasor for extracting dynamical structure factors, calorine for neuroevolution potential models, and ICET for alloy cluster expansions. His collaborative work spans multiple institutions and disciplines, reflecting the interdisciplinary nature of modern materials research. His contributions to understanding perovskite materials, thermal transport phenomena, and plasmonic systems have established him as a leading researcher in computational materials science.
Regina Ragan is a Professor in the Department of Materials Science and Engineering at the Samueli School of Engineering, University of California, Irvine. Her research focuses on nanomaterials, self-assembly, and surface-enhanced Raman scattering (SERS) for applications in optical communication, energy systems, and biomedical diagnostics. Education: Ph.D. in Applied Physics, California Institute of Technology, 2002 M.S. in Applied Physics, California Institute of Technology, 1998 B.S. in Materials Science and Engineering, University of California, Los Angeles, 1996 Her work integrates scanning probe microscopy and first-principles calculations to study thermodynamic driving forces in self-assembly and structure-function relationships. Recent publications highlight applications in antimicrobial susceptibility testing, environmental monitoring, and plasmonic device fabrication. The Ragan group develops low-cost diagnostic tools using SERS for telemedicine applications. Current lab members include graduate students and postdoctoral researchers working on nanoscale systems from atomic to mesoscale. Scientific Awards: NSF CAREER Award for fundamental studies of biological/inorganic interfaces Research Trends: Recent articles show a focus on SERS-based diagnostics, plasmonic nanoantennas, machine learning-assisted spectral analysis, and scalable synthesis of 3D graphene architectures. Subfields span quantum plasmonics, stress-activated materials, and biofilm monitoring.
Iris D. Tommelein serves as the Roy W. Carlson Distinguished Professor in the Civil and Environmental Engineering Department at the University of California, Berkeley's College of Engineering, where she directs the Project Production Systems Laboratory (P2SL). A globally recognized pioneer in Lean Construction, she has revolutionized architecture-engineering-construction (AEC) practices through research, industry workshops, and leadership since co-founding the Lean Construction Institute in 1997. Her educational foundation spans multiple disciplines: Ph.D. in Civil Engineering (Construction Engineering and Management), Stanford University, 1989 M.S. in Computer Science (Artificial Intelligence), Stanford University, 1989 M.S. in Civil Engineering (Construction Engineering and Management), Stanford University, 1985 B.S. (5-year degree) in Civil Engineer-Architect, Vrije Universiteit Brussel, Belgium, 1984 Professor Tommelein's research centers on transforming construction processes through Lean principles and digital innovation . Her work pioneers takt planning for workflow reliability, industrialized construction for labor and sustainability challenges, and mistakeproofing to eliminate errors. She integrates digital twins , AI , and optimization to develop practical decision-support systems for supply chains, logistics, and production management. Recent focus includes modular offsite construction and Industry 4.0 applications. Analysis of her 2023-2025 publications reveals intensifying research on takt planning maturity models and industrialized construction feasibility , with growing emphasis on mass timber automation and visual management systems. Her work consistently bridges lean theory with practical implementation across megaprojects, subcontracting networks, and heavy civil engineering. Her exceptional contributions have earned: Lean Pioneer Award (Lean Construction Institute, 2015) National Academy of Construction induction (2019) PPI Technical Achievement Award (2022) Robert B. Harris Award (University of Michigan, 2024) ASCE Construction Management Award (2024) - first woman recipient in 51 years Through the P2SL, she leads industry-collaborative research on production system design, mistakeproofing frameworks, and digital transformation. Her grant-funded projects develop assessment tools for industrialized construction adoption and takt planning methods adaptable to diverse project types. She actively mentors graduate students and drives knowledge transfer via workshops and the annual Construction Innovation Day. The Project Production Systems Laboratory (P2SL) operates as a global hub for construction innovation, partnering with owners, contractors, and suppliers to implement lean production systems. Current initiatives include developing serious games for mistakeproofing training, optimizing work density methods for heavy civil projects, and creating digital twins for real-time construction management.
