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Farzad Mashayek is a Professor and Department Head of Aerospace and Mechanical Engineering at the University of Arizona, College of Engineering. He is a member of the Graduate Faculty and leads the Computational Multiphase Transport Laboratory. His research integrates high-fidelity simulations, machine learning, and experimental validation across diverse domains in fluid dynamics and energy systems. Educational Background: PhD in Mechanical Engineering, State University of New York at Buffalo, Buffalo, NY MS in Mechanical Engineering, Sharif University of Technology, Tehran, Iran BS in Mechanical Engineering, Sharif University of Technology, Tehran, Iran His research interests include turbulent reacting flows, plasma dynamics, electrostatic atomization, solid-ion and lithium batteries, computational fluid dynamics, and machine learning applications in engineering. He employs high-order spectral element methods, phase-field modeling, and deep neural networks to study complex multiphysics phenomena such as drop impact, battery degradation, and turbulence modeling. The recent publications reflect a strong trend toward integrating machine learning with multiphysics simulations, particularly in battery safety (thermal runaway prediction), materials characterization (STEM image analysis), and fluid dynamics (modal analysis of turbulence). His work often involves collaboration with experimental groups to validate models, especially in dental aerosol suppression and electrohydrodynamics. Scientific Awards: Sustained Service Award, American Institute of Aeronautics and Astronautics (AIAA), Spring 2022 Best Presentation Award, The 20th International Conference on Computational Mathematics, Parallel and Distributed Computing, Summer I 2018 Dr. Mashayek has secured funding from NSF (GOALI program) for controlled coating via charged droplet deposition. He advises graduate students and postdoctoral researchers in computational mechanics and energy systems, fostering interdisciplinary research. He has contributed to engineering education, particularly during the pandemic, with active learning strategies in online instruction. He leads a dynamic research team focused on advancing simulation tools and applying them to real-world challenges in energy, manufacturing, and public health.

• Turbulent Reacting Flow
• Plasma Flow
• Electrostatic Atomization
• +9 more

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.

• Theoretical Materials Physics
• Quantum Materials Modelling
• Computational Materials Science
• +3 more

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.

• Carbon Capture and Conversion
• Catalysis
• Energy Conversion and Efficiency
• +7 more

Dr. Samir H. Mushrif is a Professor in the Department of Chemical and Materials Engineering at the University of Alberta . Prior to this role, he served as faculty at the School of Chemical and Biomedical Engineering at Nanyang Technological University (NTU), Singapore . He holds a PhD in Chemical Engineering from McGill University and completed postdoctoral research at the University of Delaware, USA . Education : PhD (Chemical Engineering, McGill University), Postdoc (University of Delaware) His research focuses on computational catalysis , molecular modeling , and reaction engineering for biomass conversion and CO2 reduction . He develops novel catalysts, solvents, and reactor systems using integrated quantum mechanical and classical molecular simulations , synergized with experimental data to enable sustainable energy and chemical production . Recent publications highlight trends in condensed phase chemistry for biomass reactions, machine learning applications in solvent configuration prediction, and mechanistic studies of lignin-carbohydrate complex deconstruction. His work bridges methane activation on metal oxides, hydrodeoxygenation of bio-oil compounds, and polymerization pathways in lignin structures. Scientific Awards include: NSERC Doctoral and Post-doctoral Fellowships Discovery International Award 2017 (Australian Research Council) NANYANG EDUCATION AWARD 2016 (Singapore) SCBE Teaching Excellence Awards (Silver 2015, Gold 2016) Bharat Gaurav (Pride of India) Award 2014 Dr. Mushrif's NSERC Discovery Grant (2018), CFI John R. Evans Leaders Fund Grant (2022), and AcRF Tier-2 Grant (Singapore, 2015) have advanced his work. Current PhD and Master's students include José Carlos Velasco Calderón , Arul Mozhi Devan Padmanathan , and Sagar Bathla , among others. The CARES Lab (Catalysis Research for Sustainability) under his leadership combines ab initio molecular dynamics , machine learning potentials , and Density Functional Theory to design materials for renewable energy . Collaborations span institutions in France , Canada , India , and the UK .

• Computational Catalysis
• Molecular Modeling
• Reaction Engineering
• +7 more

Prof. Dr. Peter Strasser is a faculty member at the Technische Universität Berlin , affiliated with the Institute of Chemistry and leading the Electrochemical Catalysis, Energy and Materials Sciences Group within the Faculty II - Mathematics and Natural Sciences . His research spans electrocatalysis , fuel cell technology , and high-throughput materials testing , with a focus on nanostructured catalysts for clean energy systems. Research Interests : High Throughput Testing Fuel Cells Electrocatalysis Electrochemical Materials Water Splitting CO2 Conversion Scientific Contributions highlight trends in oxygen evolution reactions , dealloyed catalysts , and non-noble metal electrocatalysts . His work bridges materials science and energy storage , particularly for hydrogen fuel cells and magnesium batteries . Awards : Otto Roelen Medal 2016 Advising notable researchers like former PhD student Mehtap Özaslan , who established a junior research group at the University of Oldenburg and won the Umicore Scientific Award. Prof. Strasser's team collaborates with UniSysCat and has secured funding from the Federal Ministry of Research for catalyst innovation.

• High Throughput Testing
• Fuel Cells
• Electrocatalysis
• +3 more

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.

• Computational Materials Science
• Energy Storage Materials
• First-Principles Quantum Mechanics
• +7 more

Dane Morgan is a Professor in the Department of Materials Science & Engineering at the University of Wisconsin-Madison, College of Engineering. His research focuses on computational materials science for materials design, including ab initio electronic structure modeling, multiscale methods, and machine learning applications in materials discovery. His work spans nuclear materials, battery and fuel cell electrodes, and electronic materials. Education : PhD, 1998, University of California, Berkeley MS, 1994, University of California, Berkeley BA, 1992, Swarthmore College Research Interests : Computational materials science, ab initio methods for electronic structure and thermokinetics, machine learning for materials discovery, electrochemical systems modeling, and applications in nuclear materials, batteries, and electronic materials. His work integrates advanced computational techniques with experimental validation. Scientific Awards : 2024 APL Materials, Editors Pick 2023 Microscopy and Microanalysis Best Paper Award (Instrumentation and Software category) 2023 IEEE Transactions on Plasma Science Best Paper Award 2023 Kellet Mid-Career Award 2015 TMS Materials Genome Initiative Ambassador 2006 3M Technical Nontenured Faculty Grant

• Computational materials science
• Ab initio electronic structure
• Multiscale methods
• +4 more

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.

• Density Functional Theory
• Electrocatalysis
• CO2 Reduction
• +7 more

Mohammadreza Karamad is an Assistant Professor in the School of Sustainable Energy Engineering at Simon Fraser University (SFU), with a joint appointment in the Sustainable Energy Engineering department. His research focuses on computational materials discovery, leveraging quantum-mechanical methods (e.g., DFT) and machine learning (ML) to design advanced energy materials for clean technologies like hydrogen storage and catalysis. He holds a Ph.D. from the Technical University of Denmark (DTU) and completed postdoctoral research at Stanford University. His academic background includes leadership roles in the CMD Lab (Computational Materials Discovery), where he explores novel materials for electrochemical energy conversion processes. Key research areas include electrochemistry, heterogeneous catalysis, and material science, with a particular emphasis on CO2 reduction, ammonia synthesis, and sustainable energy storage solutions. Dr. Karamad collaborates with industry and academic partners to advance materials discovery through high-throughput computational screening and AI-driven approaches. He actively seeks motivated students (undergraduate and graduate) to join his research program, focusing on developing next-generation energy materials. His lab is located in room B8220, and he can be reached at mkaramad@sfu.ca. Notable technical contributions include pioneering work on transition metal nitrides for CO2 reduction, single-atom catalysts for ammonia synthesis, and machine learning frameworks for predicting material properties. His research bridges fundamental theory with practical applications, addressing global challenges in sustainable energy and environmental technology.

• Electrochemistry
• Heterogeneous Catalysis
• Material Science
• +3 more

Alfredo Pasquarello is a Full Professor at the Chair of Atomic Scale Simulation within the Condensed Matter Theory Laboratory (CSEA) at the Ecole Polytechnique Fédérale de Lausanne (EPFL) . He teaches courses such as Computer Simulation of Physical Systems I and General Physics: Quanta . Education: Physics at Scuola Normale Superiore of Pisa (1986), University of Pisa (1986), PhD at EPFL (1991). Research: Focuses on atomic-scale simulations using density functional theory (DFT) and many-body perturbation to study defects in oxides , oxide-semiconductor interfaces , and energy materials like perovskites and photocatalysts. Recent Publications: 15 most recent articles (2022–2024) address band gaps, polarons, water splitting, and defect engineering in materials for photovoltaics and electrochemistry. Awards: Recipient of the EPFL Latsis Prize (1998) . Students: Supervised PhD/Master's students including Stefano Falletta, Thomas Bischoff, Patrick Gono, and Zhendong Guo. Labs: Leads the Chair of Atomic Scale Simulation at EPFL SB IPHYS CSEA.

• Theoretical Condensed Matter Physics
• Computational Materials Science
• Electronic Structure
• +6 more

William A. Goddard, III is the Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics at the California Institute of Technology. With a career spanning over five decades, he has held positions from Noyes Research Fellow (1964–66) to his current professorship since 2001. His educational background includes a B.S. from UCLA (1960) and a Ph.D. from Caltech (1965). Quantum chemistry and first-principles simulations Multiscale modeling (QM→MD→mesoscale) Catalysis and protein structure prediction Nanotechnology and bionanotechnology Energy storage (batteries, supercapacitors) Recent publications emphasize applications in metal-organic frameworks , electrocatalysis , and space manufacturing , reflecting his interdisciplinary approach. His work on G-protein coupled receptors and Li-S batteries demonstrates methodological innovation through quantum mechanics and machine learning . Horizon Prize , Royal Society of Chemistry Over 1548 total publications (1967–2022) As Director of Caltech's Material and Process Simulation Center , he leads development of software like ReaxFF for reactive dynamics. He teaches Ch 120 ab (Nature of the Chemical Bond) and Ch 121 ab (Atomic-Level Simulations), emphasizing hands-on computational applications for experimentalists and theorists.

• Quantum Chemistry
• Molecular Dynamics
• Statistical Physics
• +7 more

Mette Gaarde is the Les and Dot Broussard Alumni Professor of Physics at Louisiana State University (LSU), Department of Physics & Astronomy. She holds a Ph.D. from the University of Copenhagen (1997). Her research focuses on ultrafast atomic, molecular, and optical physics theory, particularly probing laser-matter interactions using attosecond and femtosecond pulses. She leads the LSU ultrafast AMO theory group, addressing dynamics in transparent solids, attosecond transient absorption, charge migration, and mid-infrared filamentation. Education: Ph.D., University of Copenhagen, Denmark (1997) Research Interests: Dr. Gaarde’s work bridges ultrafast AMO science and nonlinear optics. Key areas include high-harmonic generation (HHG) in solids, attosecond transient absorption spectroscopy (ATA), and charge migration in organic molecules. Her group employs time-dependent Schrödinger equation, density functional theory, and semiconductor Bloch equations to model quantum-classical interactions. Recent studies explore HHG in monolayer MoS₂, particle-like charge migration, and resonant XUV propagation. Selected Research Trends: Publications highlight advancements in HHG theory, charge migration control via strong-field ionization, and filamentation of mid-infrared laser pulses. Collaborations with experimental groups at SLAC, Ohio State University, and European institutions have advanced applications in solid-state spectroscopy and molecular dynamics. Awards: Les and Dot Broussard Alumni Professor of Physics (LSU) Advising & Collaborations: Her research involves postdocs and graduate students in interdisciplinary projects. Ongoing collaborations focus on high-harmonic spectroscopy, attosecond solitons, and nonlinear fiber optics. Labs/Teams: Leads the LSU ultrafast AMO theory group, affiliated with the Hearne Institute for Theoretical Physics.

• Ultrafast Physics
• Atomic and Molecular Physics
• Nonlinear Optics
• +3 more

Professor Kenneth Ruud is a leading expert in theoretical and computational chemistry at UiT The Arctic University of Norway. He serves as Director General of the Norwegian Defence Research Establishment and leads the Hylleraas Centre for Quantum Molecular Sciences. His research focuses on relativistic quantum chemistry, developing advanced ab initio methods for molecular property calculations, and integrating QM/MM and continuum solvent models. Education: PhD from University of Oslo (1998, supervised by Trygve Helgaker) Postdoc: University of San Diego with Peter Taylor (1998-2000) His work spans relativistic effects in molecular properties, vibronic coupling, and X-ray spectroscopy. He contributes to software development through programs like Dalton, Dirac, ReSpect, and OpenRSP. Recent publications highlight applications in spin-vibronic dynamics, heavy metal L/M-edge XAS, and topological materials. Key scientific contributions include relativistic DFT for nuclear spin-rotation constants, polarizable embedding models for vibrational spectra, and quantum dynamics frameworks. Awards recognize his impact through the Dirac Medal (2008) and multiple academy memberships. Elected to Norwegian Academy of Science and Letters Fellow of American Association for the Advancement of Science (AAAS) Foreign member of Finnish Academy of Science and Letters He actively participates in open science initiatives and serves on boards including Norges Forskningsråd and CAROS center for subsea robotics. Current projects involve quantum molecular science in extreme environments and computational protocol development.

• Theoretical Chemistry
• Quantum Chemistry
• Relativistic Effects
• +7 more

Associate Professor Judy Hart is a materials scientist at the School of Materials Science & Engineering, UNSW Sydney , specializing in the development of semiconducting materials for renewable energy applications. Her work integrates computational (DFT) and experimental approaches to understand composition-property relationships in systems like solid solutions , heterostructures , and doped materials for photocatalysis and solar cells . She leads projects funded by ARC Discovery and Linkage grants , including work on photo-electro-catalysis systems and stabilizing ceramic materials . Education: PhD in Materials Engineering (Monash University, 2007), BEng (Materials) (Monash, 2002) Professional Experience: Senior Lecturer (UNSW, 2017–), Lecturer (UNSW, 2013–2017), University of Bristol (2007–2012) Research Interests Her research focuses on designing materials for renewable energy , particularly photoelectrochemical water splitting and organic oxidation reactions . Key areas include Density Functional Theory (DFT) , defect engineering , band gap tuning , and nanostructured materials . She investigates ferroelectric polarization effects , metal oxide heterostructures , and stability of battery components , with applications in hydrogen production , CO2 conversion , and advanced battery materials . Scientific Awards Ramsay Memorial Fellowship (University of Bristol, 2007–2009) Teaching Contributions She is co-author of the 1st Australian & New Zealand edition of "Materials Science and Engineering: An Introduction" , and teaches courses on computational materials science , corrosion-resistant surfaces , mechanical behavior of metals , and materials design .

• Renewable Energy Materials
• Photocatalysis
• Solar Cells
• +5 more

Ambarish Kulkarni is an Assistant Professor in the Department of Chemical Engineering at the University of California, Davis. His research focuses on multi-scale molecular modeling, data science for materials discovery, catalysis, and separations. He combines quantum chemistry methods (e.g., wave function theory, density functional theory) with classical simulations and machine learning to design novel materials for applications in catalysis, energy storage, and environmental remediation. Specific areas of interest include methane activation, CO 2 capture, and heterogeneous electrocatalysis. His work bridges theory and experiment, collaborating with experimental groups to validate computational findings. Notable projects include: Developing catalysts with atomically dispersed metals for enhanced reactivity Designing zeolite materials for selective chemical transformations Creating machine learning workflows to accelerate material discovery Recent research highlights the role of water in CO 2 adsorption mechanisms, the dynamic behavior of confined nanoparticles, and redox-cycling phenomena in zeolite-embedded catalysts. His computational tools like the Multiscale Atomic Zeolite Simulation Environment (MAZE) enable detailed analysis of complex material behaviors. No scientific awards are explicitly listed in the provided information. His advising activities and grants are not detailed in the current data, but his extensive publication record indicates active research collaboration and funding support.

• Multi-scale molecular modeling
• Data science for materials discovery
• Catalysis
• +5 more