جست‌وجوی استاد و پژوهشگر

René Petersمشاهده پروفایل

استاد

• Cooperative asymmetric catalysis
• Organometallic chemistry
• Stereoselective synthesis
• +۳ مورد دیگر

René Peters is Professor and Head of the Examination Committee for Chemistry programs at the University of Stuttgart's Institute of Organic Chemistry. His research focuses on developing innovative cooperative asymmetric catalysis methods inspired by enzymatic processes, aiming to solve long-standing synthetic challenges with high efficiency and stereocontrol. Peters' group specializes in designing bifunctional and polyfunctional catalysts that activate both nucleophiles and electrophiles simultaneously through Lewis acid/base cooperativity. This biomimetic approach enables enantioselective transformations under mild conditions, including 1,4-additions, allylations, cycloadditions, and fluorinations. Recent work explores zwitterionic catalysts, palladacycle architectures, and gold nanoparticle systems for challenging bond formations. His publications demonstrate progressive refinement of cooperative catalyst systems, with recent advances in stereoretentive allylations, enantiodivergent syntheses, and computational-experimental integration for reaction optimization. The group maintains strong emphasis on practical methodologies with potential industrial scalability. Laboratory facilities support advanced synthesis, catalyst characterization (X-ray crystallography, NMR), and computational modeling. Peters leads collaborative projects on catalytic C-C bond formation and stereoselective fluorination. As Head of Examination Committee, he oversees chemistry curriculum development and assessment. Key innovations include planar chiral palladacycles for efficient enantioselective arylations and novel gold nanocatalysts for Stille couplings. Future work expands cooperative catalysis to underrepresented transformations and develops machine learning approaches for catalyst optimization.

Stian Svelleمشاهده پروفایل

استاد

• Heterogeneous Catalysis
• Zeolite Catalysis
• Hydrocarbon Conversion
• +۷ مورد دیگر

Professor Stian Svelle is a leading figure in heterogeneous catalysis at the University of Oslo , serving as Head of the Department of Chemistry within the Faculty of Mathematics and Natural Sciences . His work focuses on zeolite-catalyzed hydrocarbon conversion processes , integrating materials synthesis, advanced characterization, and reaction mechanism studies. Project leader for TomoCAT (RCN-funded) and PET-CAT (sustainability) Work package leader in the iCSI Center for Research-Based Innovation Collaborates with Professors Unni Olsbye , Karl Petter Lillerud , and Mats Tilset Affiliated with the Center for Materials Science and Nanotechnology (SMN) His research spans CO2 hydrogenation to methanol, methane-to-methanol conversion , and methanol-to-hydrocarbons reactions, employing techniques like operando spectroscopy , X-ray absorption , and microkinetic modeling . Recent publications highlight his contributions to understanding zeolite deactivation , copper speciation , and catalyst design for low-temperature hydrocarbon activation. Stian teaches advanced courses including KJM5810 - Heterogeneous Catalysis and KJM550 - Surface and Nanochemistry , emphasizing the interplay between material properties and reaction mechanisms .

Jessica Swansonمشاهده پروفایل

دانشیار

• Computational Biophysics
• Multiscale Simulations of Biomolecular Systems
• Electrochemically Driven Transport
• +۳ مورد دیگر

Jessica Swanson is an Associate Professor of Chemistry and Adjunct Assistant Professor of Biochemistry at the University of Utah . Her research integrates computational biophysics and multiscale simulations to study biomolecular systems, with a focus on electrochemical transport, protein-membrane interactions, and lipid droplet biology. Education: B.S. in Biochemistry, University of California, Davis Ph.D. in Physical/Theoretical Chemistry, University of California, San Diego Research Interests: Swanson’s lab uses multiscale simulations to probe the mechanisms behind biomolecular processes such as: Electrochemical charge transport in channels and transporters Protein targeting to lipid droplets and membrane dynamics Lasso peptide folding and bacterial methane oxidation The overarching goal is to enable climate, medical, and societal solutions by advancing fundamental molecular insights. Scientific Contributions: Her recent work spans from computational design of foldable lasso peptides to mechanistic studies of lipid droplet protein targeting . She has published extensively on proton transport, ion channel gating, and membrane permeability, often integrating machine learning with chemical intuition to enhance simulation accuracy and predictive power. Contact & Lab: Email: j.swanson@utah.edu Lab Page Google Scholar

• Catalysis
• CO₂ Valorization
• Kinetic Modeling
• +۴ مورد دیگر

Dr. Sofia Angeli is a Group Leader at the Institute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology (KIT), Germany, since March 2024. Previously, she held roles as Senior Scientist/Group Leader (2021–2024) and Postdoctoral Researcher (2017–2019) at KIT. Her research focuses on catalysis for energy transition, CO₂ valorization, kinetic modeling, and digitalization of catalytic processes. She leads interdisciplinary projects integrating experimental and computational methods to advance sustainable chemical processes. PhD in Chemical Engineering (2016): Aristotle University of Thessaloniki, Greece. Thesis: Hydrogen production via intensified methane steam reforming processes. M.Sc. in Advanced Materials (2012): Aristotle University of Thessaloniki. Diploma in Chemical Engineering (2009): Aristotle University of Thessaloniki. Research Interests : Sofia’s work spans kinetic modeling, CO₂ conversion, catalytic pollutant removal, and digital tools for catalysis research. She develops novel catalysts for methane reforming and designs data management systems like Adacta and CaRMeN to streamline reaction mechanism analysis. Her projects often address industrial challenges in emissions reduction and renewable energy. Her recent publications emphasize catalytic processes for energy sustainability (e.g., methane oxidative coupling) and automated modeling frameworks. She collaborates widely, contributing to journals like Chemical Engineering Journal and ACS Catalysis . Advising & Teams : As a Group Leader, she oversees researchers in catalysis and data-driven processes. Her team works on cutting-edge projects supported by KIT’s infrastructure and interdisciplinary networks. Labs/Teams : Active in the IKFT and the Deutschmann Group, focusing on catalyst design and process intensification.

Richard Westمشاهده پروفایل

استاد

• Chemical Kinetics
• Microkinetic Modeling
• Heterogeneous Catalysis
• +۴ مورد دیگر

Richard West is a Professor and Associate Chair for Research in the Department of Chemical Engineering at Northeastern University's College of Engineering. He joined the department in Fall 2011 and has established himself as a leading researcher in computational chemical engineering, with a focus on microkinetic modeling and reaction mechanism generation. Education: B.A., M.Eng. (Chemical Engineering), University of Cambridge, 2004 Ph.D. (Chemical Engineering), University of Cambridge, 2009 Postdoctoral Research Associate, Massachusetts Institute of Technology, 2008-2011 Professor West's research primarily focuses on the development of detailed microkinetic models for complex reacting systems. His approach involves automating the discovery of reaction pathways and the calculation of key parameters using ab initio quantum chemistry calculations. This work spans applications in combustion, heterogeneous catalysis, electrochemical synthesis, and bio-fuel processing. His research group has developed computational tools that link microkinetic models to multi-scale reactor system models, enabling comprehensive process understanding and optimization. The ultimate goal of this research is to contribute to catalyst design and discovery through predictive modeling, with particular emphasis on creating computational frameworks that can accelerate innovation in catalytic processes. His recent publications demonstrate a strong trend toward automation and integration of computational methods in chemical kinetics. West's work increasingly combines machine learning approaches with traditional quantum chemistry calculations to accelerate reaction pathway discovery and parameter estimation. There's a clear progression from fundamental microkinetic modeling toward integrated systems that connect molecular-scale phenomena with reactor-scale performance, reflecting his vision of creating end-to-end computational frameworks for catalytic process design. Scientific Awards: 2025 Outstanding Faculty Service Award 2021 College of Engineering Faculty Fellow 2018 NSF CAREER Award 2017 Dick Sioui Teaching Award in Chemical Engineering 2014 American Chemical Society Doctoral New Investigator Award Professor West has secured significant research funding as Principal Investigator on multiple major grants, including an NSF CAREER award for predictive kinetic modeling of halogenated hydrocarbon combustion, an ARPA-E grant for accelerating electrocatalyst innovation, and collaborative NSF funding for autonomous systems in combustion kinetics research. He has also served as Co-Investigator on Department of Energy projects focused on exascale computing tools for chemical systems. His work on the Reaction Mechanism Generator (RMG) software has been particularly influential in the field, with Version 3.0 representing a major advancement in automatic mechanism generation capabilities. West leads the Computational Modeling Lab at Northeastern University, which focuses on developing computational tools for chemical kinetics and reaction engineering. His lab collaborates extensively with experimental groups to validate and refine computational models, creating a strong feedback loop between theory and experiment. The lab is particularly known for its work on the Reaction Mechanism Generator (RMG) software platform, which has become a widely used tool in the chemical kinetics community, and their recent work on integrating machine learning with traditional computational approaches to accelerate catalyst discovery.

Alexander Mironenkoمشاهده پروفایل

استادیار

• Computational Catalysis
• Quantum Chemistry
• Heterogeneous Catalysis
• +۳ مورد دیگر

Dr. Alexander Mironenko is an Assistant Professor of Chemical & Biomolecular Engineering and Faculty Affiliate in Chemistry at the University of Illinois at Urbana-Champaign. His research focuses on computational catalysis and quantum chemistry, with a long-term goal of designing catalytic sites for sustainable chemical processes. He leads the Mironenko Virtual Catalysis and Quantum Chemistry Lab, which develops quantum mechanical methods to study heterogeneous catalyst mechanisms and materials. His work emphasizes catalyst stability, activity, and environmental impact. Research Interests include computational modeling of catalytic systems, electronic structure analysis, and reaction mechanisms for sustainable energy applications. Key projects involve studying ReOx/SiO2 catalysts for methanol carbonylation, MoC electrocatalysts, and planar chiral metallopolymers for enantioselective separations. The lab’s multiscale approaches bridge quantum mechanics and coarse-grained simulations for practical catalyst design. Recent achievements include a 2025 study on surface oxygen effects in α-MoC catalysts and a 2024 breakthrough on methanol carbonylation mechanisms. Collaborations with ACS Petroleum Research Fund and academic partners highlight his interdisciplinary impact. Advising Neil Tran (PhD student) and mentoring graduate teaching assistant Banhee reflect his commitment to student development. The lab’s cultural activities, like karaoke nights, foster teamwork alongside scientific rigor. Publications span ACS Catalysis, JACS, and Reaction Chemistry & Engineering, with over 40 articles advancing computational catalysis. Ongoing work explores data-driven and physics-based methods for catalyst discovery, aiming to address global energy and sustainability challenges.

Baron G. Petersمشاهده پروفایل

استاد

• Catalysis
• Nucleation and Crystal Growth
• Molecular Simulation
• +۴ مورد دیگر

Baron G. Peters is the William H. and Janet G. Lycan Professor of Chemical & Biomolecular Engineering and Faculty Affiliate in Chemistry at the University of Illinois. His research focuses on reaction rate theory, catalysis, and nucleation/growth mechanisms, with applications in crystal engineering, polymer upcycling, and ice growth inhibition. He holds a PhD from UC Berkeley (2004) and dual BS degrees in Chemical Engineering and Mathematics from the University of Missouri (1999). Affiliations: School of Chemical Sciences, Department of Chemistry Key Research Areas: Rare event simulations, transition path sampling, crystal nucleation theory, and heterogeneous catalysis on amorphous supports Recent work includes developing microkinetic models for polymer upcycling, studying antifreeze protein mechanisms, and advancing methods for predicting catalyst site heterogeneity. His group has pioneered importance learning techniques and population balance models in catalytic systems. Notable awards include the AIChE Separation Division Award (2021) and induction into the Chemical Engineering Academy of Distinguished Alumni (2024). Collaborations span academia and industry, with notable projects on nanocrystal synthesis and pharmaceutical crystallization.

De Chenمشاهده پروفایل

استاد

• Catalysis
• Industrial Catalysis
• Natural Gas Conversion
• +۸ مورد دیگر

Prof. De Chen is a Professor in the Department of Chemical Engineering at NTNU. His research focuses on catalysis for energy technologies, carbon nanomaterials, and reaction engineering. He holds a PhD from NTNU (1998) and has held academic positions since 1998, including a visiting professorship at UC Berkeley (2009–2010). Education: Bachelor in Petrochemical Technology, East China University of Science and Technology (1978–1982) Master in Chemical Reaction Engineering, East China University of Science and Technology (1985–1988) PhD in Applied Catalysis, NTNU (1994–1998) Research Interests: Industrial catalysis and natural gas conversion Multi-scale modeling of catalytic reactors Catalysis for CO₂ capture/conversion and hydrogen production Carbon nanomaterials (e.g., CNTs, graphene) for energy storage/conversion Supercapacitor electrode design and fuel cell catalyst supports Awards: Member of Norwegian Academy of Technological Science (2009–present) Advising & Labs: Leads the Catalysis Group at NTNU, focusing on carbon nanomaterial synthesis and energy applications. Collaborates on EU projects for wastewater treatment using hierarchically structured CNFs.

Konstantinos Alexopoulosمشاهده پروفایل

عضو هیئت علمی

• Catalysis
• Materials Science
• Reaction Engineering
• +۷ مورد دیگر

Konstantinos Alexopoulos is an Assistant Research Professor in the Department of Chemical Engineering at Pennsylvania State University, with a dual affiliation to the ALICE experiment at CERN. He leads research in heterogeneous catalysis, focusing on single-atom catalysts, reaction mechanisms, and materials design. His work bridges computational modeling (microkinetic simulations, DFT calculations) with experimental catalysis for energy conversion and chemical synthesis. Key affiliations include the Materials Research Institute and the Institute for CyberScience at Penn State. Notable contributions include developing programmable thermochemical synthesis protocols and advancing understanding of Cu³⁺ oxidation states in alkaline systems. His 2022 Nature paper introduced programmable heating/quenching strategies for efficient synthesis, while 2024 publications address Ni-CeO₂ catalyst stability and zeolite-catalyzed beta-scission reactions. He collaborates extensively with the ALICE collaboration on detector systems, contributing to the O₂ data acquisition framework for LHC Run 3. Research emphases span: (1) Single-atom catalyst stability mechanisms (2) Zeolite-catalyzed hydrocarbon transformations (3) Methane-to-ethylene conversion (4) ALICE detector control systems. Current projects involve DOE-funded work on plastic waste conversion technologies and NSF-supported catalysis studies. His lab employs Density Functional Theory (DFT), microkinetic modeling, and in-situ spectroscopy to study reaction networks. Recent work highlights include identifying hydride-mediated C-H bond activation on TiO₂ and optimizing ALD-coated catalysts for methane reforming.

Feliu Maserasمشاهده پروفایل

استاد

• Computational Chemistry
• Homogeneous Catalysis
• Density Functional Theory (DFT)
• +۱۲ مورد دیگر

Feliu Maseras is a Professor and Group Leader at the Institute for Chemical Research of Catalonia (ICIQ-CERCA) , where he leads a research group focused on computational chemistry and its application to catalytic processes. His work bridges theoretical modeling and experimental collaboration, particularly in homogeneous catalysis, mechanochemistry, and photocatalysis. Education: PhD in Chemistry, Autonomous University of Barcelona (1991) Postdoctoral Training: Okazaki, Japan (Prof. Morokuma); Montpellier, France (Prof. Eisenstein) Academic Position: Associate Professor, UAB (1998–2004); Group Leader, ICIQ (2004–present) His research interests center on computational homogeneous catalysis , with a strong emphasis on DFT and QM/MM methods . He investigates cross-coupling , C–H activation , photocatalysis , mechanochemistry , and organic electrosynthesis . A key methodological focus is microkinetic modeling to connect computed energies with experimental kinetics, and the discovery of hidden descriptors using statistical analysis of large DFT datasets. The recent publications highlight a strong trend in mechanochemistry , photocatalysis , and transition metal catalysis , with increasing integration of artificial intelligence and data-driven methods . Many studies involve close collaboration with experimental groups, validating computational predictions. Scientific Awards: Rafael Usón Medal (2024) Miguel Catalán-Paul Sabatier Award (2024) Bruker Prize in Physical Chemistry (2011) Chemical Society Lecture Award, RSC (2008) Prof. Maseras has supervised 24 doctoral theses and hosted numerous postdoctoral researchers. His group is currently supported by grants such as the MECHAPHOTOCOMP project (Ministry of Science) and the Beatriu de Pinós fellowship. He serves as Associate Editor of ACS Catalysis and on the Editorial Advisory Board of Chemical Society Reviews . The research group includes PhD students, postdocs, technicians, and administrative staff, fostering a collaborative and interdisciplinary environment. Laboratory and Teams: The Maseras Group at ICIQ operates within a state-of-the-art research infrastructure, utilizing high-performance computing and collaborating with experimental teams across Europe. The group actively develops computational tools and models to advance understanding in sustainable synthesis and catalysis.

• Complex Kinetics Modeling
• Catalysis
• Biocatalysis
• +۳ مورد دیگر

Linda J. Broadbelt is the Sarah Rebecca Roland Professor of Chemical and Biological Engineering at Northwestern University and currently serves as the Senior Associate Dean for Research in the McCormick School of Engineering. She holds a B.S. (summa cum laude) from The Ohio State University and a Ph.D. from the University of Delaware. Her research focuses on multiscale modeling, complex kinetics, catalysis, and polymer science, with applications in sustainable materials and energy systems. Dr. Broadbelt’s work spans topics such as depolymerization of plastics, catalytic reaction networks, and biomass utilization. She leads the Broadbelt Research Group, which emphasizes computational and experimental approaches to unraveling complex reaction systems. Notable awards include election to the National Academy of Engineering (2019), the R.H. Wilhelm Award (AIChE), and the E.V. Murphree Award (ACS). Her academic service includes former roles as Department Chair (2009–2017) and leadership positions in AIChE divisions. Over 150 students and postdocs have graduated under her mentorship, many advancing to prominent roles in academia and industry. Current research highlights include designing recyclable polymers, microkinetic modeling of catalytic processes, and AI-driven pathway discovery.

• Heterogeneous Catalysis
• Computational Chemistry
• CO2 Capture and Utilization
• +۵ مورد دیگر

Dr. Alberto Roldan Martinez is a Senior Lecturer in Catalytic & Computational Chemistry at Cardiff University's School of Chemistry, affiliated with the Cardiff Catalysis Institute (CCI). He holds a PhD (Cum laude) from the University Rovira i Virgili and has held research positions at University College London before joining Cardiff in 2015. His research focuses on optimizing catalytic processes through computational methods, including micro-kinetic modeling and ab initio simulations, to address challenges in clean energy, CO2 utilization, and material design. Key areas include hydrogen production via ammonia cracking, biomass conversion, and catalyst resilience against sintering. His work combines multi-scale modeling to bridge simulation and experimental outcomes, reducing development costs and accelerating material innovation. Education: MSc in Experimental Chemistry (2007), University of Barcelona PhD in Theoretical and Computational Chemistry (2010), University Rovira i Virgili (Best Thesis Award) Research Interests: Dr. Roldan's research integrates computational chemistry with catalysis to address global energy challenges. Key themes include: Clean hydrogen and ammonia generation via catalytic ammonia decomposition Design of sintering-resistant catalysts using atomic-level control CO 2 capture and conversion into valuable chemicals Biomass valorization through optimized heterogeneous catalysis Publications: His recent work spans over 100 peer-reviewed articles, with contributions to journals such as Small , Journal of Catalysis , and ACS Catalysis . Key topics include micro-kinetic modeling of catalytic systems, computational studies of transition metal surfaces, and the development of novel catalysts for green energy applications. Awards: 2023 IChemE Global Award for Sustainability (NIC 3 E team) 2011 Best PhD Thesis Award in Computational Chemistry Grants and Collaborations: He leads the Catalysis Theme at Cardiff's Net Zero Innovation Institute and collaborates internationally on projects funded by UK Research and Innovation (UKRI) and industry partners. His group actively participates in software development for catalytic modeling, including tools for micro-kinetic simulations and irregular particle analysis. Lab and Team: The Roldan Group operates within the Cardiff Catalysis Institute, emphasizing interdisciplinary approaches. Current projects involve students and researchers in computational studies of catalytic systems and experimental validation of theoretical predictions.

• Computational Chemistry
• Homogeneous Catalysis
• Quantum Mechanics
• +۲ مورد دیگر

Feliu Maseras is a Senior researcher and group leader at the Institute of Chemical Research of Catalonia (ICIQ) since 2004. Previously, he served as an Associate Professor at Universitat Autònoma de Barcelona (1998-2004) and held research associate and postdoctoral positions at Université de Montpellier 2, Universitat Autònoma de Barcelona, and Institute for Molecular Science in Japan. His research focuses on computational chemistry, homogeneous catalysis, and hybrid quantum-mechanical/molecular-mechanical methods. Academic Qualifications: PhD in Chemistry (1991) and BSc in Chemistry (1985) from Universitat Autònoma de Barcelona. Research Interests include computational catalysis, quantum chemistry modeling, and microkinetic analysis of reaction mechanisms. His work addresses oxidative coupling, redox chemistry, and solvation effects in catalytic systems. Scientific Awards include the Bruker Award (2011), Chemical Society Reviews Award (2008), and Distinction for Young Researchers (2001). He has over 250 peer-reviewed publications with significant impact (h = 59). Editorial Roles: Member of the Advisory Editorial Board of Chemical Society Reviews (since 2011) and Associate Editor of ACS Catalysis (since 2019).

Bhabani Shankar Mallikمشاهده پروفایل

استاد

• Computational Chemistry
• Molecular Dynamics
• Statistical Mechanics
• +۸ مورد دیگر

Bhabani Shankar Mallik is a Professor in the Department of Chemistry at the Indian Institute of Technology Hyderabad . His research focuses on Computational Chemistry , Molecular Dynamics , and First Principle Calculations for energy materials and catalysis. He leads the BSM Lab , which utilizes High-Performance Computing (HPC) resources like ParamSeva@IITH (838 TFLOPS, 7500 cores). Research Areas : Structure/Dynamics of Ionic Liquids, Catalysis (Homogeneous/Heterogeneous), Energy Materials, Microkinetic Theory, Machine Learning in Chemistry, Vibrational Spectroscopy His recent publications analyze ionic transport mechanisms in solid-state electrolytes, electrocatalytic processes for nitrogen reduction, and proton transfer dynamics in aqueous systems. He teaches courses like Modern Simulation Methods and Principles of Quantum Chemistry .

Eric Walkerمشاهده پروفایل

استادیار مدعو

• Catalysis
• Data Science
• High Performance Computing
• +۴ مورد دیگر

Eric A. Walker is a Research Assistant Professor in Computational and Data-Enabled Science and Engineering and an Adjunct Assistant Professor in the Department of Chemical and Biological Engineering at the University at Buffalo, The State University of New York. He is affiliated with the Institute for Computational and Data Sciences School of Engineering and Applied Sciences . Education: PhD in Chemical Engineering, University of South Carolina MS in Chemical Engineering, University of South Carolina BS in Chemical Engineering, Georgia Institute of Technology Walker's research focuses on Catalysis , Data Science , and High Performance Computing . His work applies Bayesian statistics and machine learning to catalyst and materials optimization, with emphasis on methane oxidation, microkinetic modeling, and uncertainty quantification. He has published extensively on topics ranging from quantum computing applications in combustion models to solvent effects in chemical reactions. Scientific Awards: Eastman Fellowship USC Presidential Fellowship His recent publications highlight trends in quantum algorithms , DFT calculations , and environmental catalysis . Walker serves as a session chair in the catalysis and reaction engineering division of the American Institute of Chemical Engineers.