جست‌وجوی استاد و پژوهشگر

• Physical Chemistry
• Inorganic Chemistry
• Spectroscopy
• +۵ مورد دیگر

Gábor Magyarfalvi is an Assistant Professor and Lecturer at Eötvös Loránd University, affiliated with both the Institute of Chemistry and the Department of Inorganic Chemistry. His office is located at 1117 Budapest, Pázmány Péter sétány 1/a. (Room 542), and he can be contacted via email at gmagyarf@elte.hu or phone extension 6587. His research focuses on physical and inorganic chemistry, with specialization in spectroscopy, astrochemistry, and computational methods. Key areas include matrix isolation techniques for studying interstellar molecule formation (e.g., H 2 catalysis via polyaromatic hydrocarbons), photochemical generation of reactive intermediates, and conformational dynamics of biomolecules. His work extensively employs low-temperature matrix isolation coupled with laser spectroscopy and quantum chemical calculations. Magyarfalvi's publications demonstrate consistent themes: 60% focus on low-temperature photochemistry and spectroscopy of small molecules (e.g., nitrogen/sulfur compounds, amino acids), 30% on peptide/protein conformational analysis using vibrational circular dichroism (VCD) and NMR, and 10% on methodological developments in computational chemistry. Recent works increasingly explore astrochemistry and quantum tunneling phenomena.

• Computational Materials Science
• Electronic Structure Theory
• Solid-State Physics
• +۵ مورد دیگر

Nicola Marzari is a Professor of Theory and Simulation of Materials at EPFL, where he also serves as Director of the National Centre for Computational Design and Discovery of Novel Materials (NCCD). He is Chairman of Psi-k, an international network for advanced materials' computational design. Previously, he held the Toyota Chair of Materials Engineering at MIT and leadership roles at the University of Oxford, including Director of the Materials Modeling Laboratory and a Statutory Chair in Materials Modeling. His education includes a Laurea in Physics (summa cum laude) from the University of Trieste, a PhD in Physics from the University of Cambridge under Prof. Michael C. Payne, and postdoctoral work at Rutgers University with Prof. David Vanderbilt. Marzari's research focuses on computational materials science, electronic structure theory, and high-throughput simulations. He develops methods for predicting material properties using first-principles approaches, machine learning, and quantum espresso software. Key areas include energy materials (batteries, thermoelectrics), magnetic materials, and optoelectronic systems. His work bridges fundamental physics and practical material design, emphasizing reproducible workflows and open-source tools like koopmans and AiiDA . His recent articles highlight advancements in machine learning for materials interfaces, dynamical Hubbard functionals, and thermal conductivity modeling. He actively contributes to EuroHPC initiatives for exascale materials design and OPTIMADE standards for materials data exchange. Marzari leads interdisciplinary teams at EPFL and collaborates globally on projects ranging from defect engineering in semiconductors to AI-driven materials discovery. His research aims to accelerate the development of sustainable energy and electronic technologies through computational innovation.

Jun Xiaoمشاهده پروفایل

استادیار

• Quantum Materials
• Light-Matter Interactions
• Terahertz Optoelectronics
• +۳ مورد دیگر

Jun Xiao is an Assistant Professor in the Department of Materials Science and Engineering at the University of Wisconsin-Madison since August 2021. He holds additional affiliations with the Physics and Electrical & Computer Engineering departments. His research focuses on quantum materials, light-matter interactions, and terahertz optoelectronics. Ph.D. in Applied Science and Technology from UC Berkeley (2018) Postdoctoral scholar at Stanford University and SLAC National Accelerator Laboratory Bachelor's degree in Physics from Nanjing University Research interests include structure-property relationships in quantum materials, ultrafast optical engineering, and THz device development. His lab explores non-equilibrium phase transitions, quantum collective excitations, and photocarrier dynamics for energy and computing applications. Recent publications emphasize topological semimetals for THz sensing, stacking order engineering in 2D materials, and spin-mechanical coupling in antiferromagnets. His group integrates ultrafast lasers, quantum transport measurements, and in-situ strain control to study ferroelectricity, magnetism, and electron correlations. Scientific awards include Nature Communications Editor's Suggestion (2018) Nature Nanotechnology publication (2015) Jun Xiao's lab operates 2D material preparation and multimodal characterization facilities, including ultrafast laser systems, CW light sources, and cryogenic strain cells. He teaches courses on quantum materials and device physics, including MS&E 803 and MS&E 456.

Bruno Alonsoمشاهده پروفایل

استاد

• Materials Chemistry
• Nanostructured Materials
• Hybrid Materials
• +۳ مورد دیگر

Bruno Alonso is a CNRS Research Director at the Institute of Chemistry of Montpellier (ICGM), a joint research unit of CNRS, University of Montpellier, and the National School of Chemistry of Montpellier (ENSCM). His work focuses on advanced materials chemistry with emphasis on nanostructured hybrid systems and NMR characterization of organic-inorganic interfaces. Education Engineer, National School of Chemistry of Paris (1993) Doctorate in Materials Science, University of Paris VI (1998) CNRS Research Fellow (2001) Accreditation to Supervise Research, University of Orléans (2006) Bachelor of Fine Arts, University of Paris 1-CNED (2017) Research Interests Dr. Alonso's research centers on hybrid organic-inorganic materials with expertise in sol-gel chemistry , nanoscale self-assembly , and advanced NMR spectroscopy . His group develops: Biomimetic nanocomposites using polysaccharides (chitin/cellulose) and oxides Zeolite systems with controlled heteroelement distribution and acidity Multinuclear NMR methods for probing molecular interactions at interfaces Applications span sustainable materials, energy storage, and catalytic systems with strong emphasis on green synthesis approaches. Publication Trends Analysis of recent publications (2021-2025) reveals dominant themes in zeolite chemistry (40% of output) and biomimetic nanomaterials (30%), with growing integration of computational methods (15%). His work increasingly employs machine learning for NMR prediction and solvent-free synthesis techniques , reflecting industry shifts toward sustainable materials. Collaborative publications span 12 countries with consistent focus on energy applications (hydrogen storage, thermal management) and advanced characterization. Research Infrastructure Based at Montpellier's Balard Research Chemistry Center, Dr. Alonso utilizes ICGM's state-of-the-art facilities including high-field NMR spectrometers and materials synthesis laboratories. His group maintains active collaborations with European institutions for X-ray diffraction, computational modeling, and gas-sensing applications.

Tom Wooمشاهده پروفایل

استاد

• Theoretical Chemistry
• Physical Chemistry
• Catalysis
• +۶ مورد دیگر

Tom Woo is a Professor in the Department of Chemistry at the University of Ottawa's Faculty of Science. His research focuses on computational quantum chemistry, catalysis, and energy-related systems. Using advanced molecular simulations, his group explores microscopic chemical processes and develops novel methods for energy storage, pharmaceutical catalysis, and material design. Key projects include studying catalytic systems for energy conversion and pharmaceutical synthesis, leveraging computational tools to uncover reaction mechanisms inaccessible via experiments. Research interests span computational chemistry, quantum chemistry, molecular dynamics, and nanotechnology. The Woo Group applies these methods to design metal-organic frameworks (MOFs) for CO2 capture, hydrogen storage, and other energy applications. Their work bridges theoretical models with experimental validation, emphasizing high-throughput screening and machine learning. Publications highlight breakthroughs in MOF design, computational validation of material databases, and carbon capture technologies. Collaborations focus on interdisciplinary challenges in energy sustainability and pharmaceutical catalysis.

Kieron Burkeمشاهده پروفایل

استاد

• Density Functional Theory (DFT)
• Quantum Mechanics
• Materials Science
• +۳ مورد دیگر

Kieron Burke is a Distinguished Professor in the Department of Chemistry and Department of Physics at the University of California, Irvine (UCI), where he also leads the Burke research group. His academic contributions focus on advancing density functional theory (DFT), a cornerstone of computational quantum mechanics. He collaborates with institutions like Google Accelerated Science and DeepMind to integrate machine learning into DFT, enhancing its predictive power for materials and chemical systems. His research spans theoretical and computational physical chemistry, materials science, and quantum mechanics. Notable achievements include pioneering density-corrected DFT and exploring DFT applications in extreme conditions like planetary interiors and fusion reactors. Prof. Burke's work is internationally recognized, with over 25,000 annual citations, and he holds prestigious fellowships from the American Physical Society and British Royal Society of Chemistry. Prof. Burke's educational initiatives include teaching a popular graduate course on machine learning for scientists and advocating for interdisciplinary training. His research group includes students from chemistry, physics, math, computer science, and engineering, reflecting his belief in cross-disciplinary approaches to scientific challenges. Awards: Fellow of the American Physical Society, British Royal Society of Chemistry, AAAS; Member of International Academy of Quantum Molecular Sciences Labs/Teams: Burke Research Group, focusing on DFT development and machine learning applications

• Computational Chemistry
• Density Functional Theory
• Quantum Chemistry
• +۶ مورد دیگر

Dr. Freija De Vleeschouwer is a postdoctoral researcher and teaching faculty member in the Department of Chemistry at Vrije Universiteit Brussel (VUB) in Brussels, Belgium. With an ORCID identifier 0000-0003-0563-1509, she has established herself as a prominent researcher in computational chemistry with 927 citations and a 15 h-index. Her academic journey includes multiple FWO postdoctoral fellowships and a Research Professor appointment in Basic, Nature & Applied Sciences (2020). Dr. De Vleeschouwer's research focuses on the application of computational quantum chemical methods to solve complex problems in molecular design and materials science. Her work spans several key areas including density functional theory, molecular reactivity, self-healing polymers, and nonlinear optical materials. She employs a multidisciplinary approach combining computational predictions, molecular dynamics simulations, and experimental validation to advance understanding in these fields. Her recent research output demonstrates a strong trend toward computational-experimental integration, particularly in the development of self-healing polymer networks through Diels-Alder chemistry. She has also made significant contributions to understanding hexaphyrin compounds and their optical properties using explainable machine learning approaches. This work bridges traditional computational chemistry with modern data science techniques. Scientific Awards: FWO postdoctoral fellowship (2010) for molecular design using conceptual DFT FWO postdoctoral fellowship (2013) for inverse molecular design in radical chemistry Poster prize at the 15th International Congress of Quantum Chemistry (2015) Research Professor in Basic, Nature & Applied Sciences (0.1 ZAP) (2020) Dr. De Vleeschouwer actively supervises graduate students and has served on PhD committees. Her research is supported by multiple competitive grants including FWOTM and SRP projects. She organizes international conferences, including the 19th International Conference on Density Functional Theory and its Applications (2022), and participates in international collaborations such as research stays at Palacky University Olomouc. She leads several active research projects through 2026-2027, including FWOTM1148 on accelerating Diels-Alder kinetics in self-healing polymers and SRP73 on molecular and material property prediction using combined quantum chemical approaches.

Gerhard (Gerry) F. Swiegersمشاهده پروفایل

استاد

• Electrochemistry
• Catalysis
• Materials Engineering
• +۷ مورد دیگر

Gerhard (Gerry) F. Swiegers is a Professor of Chemistry at the University of Wollongong , with affiliations to the Australian Institute for Innovative Materials and Intelligent Polymer Research Institute . He holds an Australian Research Council Industry Laureate Fellowship (2023 - present) and has been a key figure in commercializing fundamental research, bridging academia and industry. Previously, he was a Principal Research Scientist at CSIRO (1998-2009) and has founded 7 spin-off companies, licensing 3 technologies. PhD in Chemistry (1991) , University of Connecticut BSc with Honours (1982) , Nelson Mandela University His research focuses on electrochemical catalysis , particularly hydrogen generation from water using renewable electricity. He explores electrocatalytic process engineering and synergistic effects in catalysis with interacting supports. His book Bioinspiration and Biomimicry in Chemistry (Wiley) received a Prose Award (2012). Recent publications highlight advancements in capillary-fed electrolysis for cost-competitive green hydrogen, DFT studies on oxygen evolution by manganese complexes, and electrochemical process modeling . His work spans materials engineering , renewable energy , and industrial electrochemistry . American Publishers Award (Prose Award) for Chemistry (2012) DuPont Innovation Awards (2011, 2008) for 'Intelliseed' and 'Datatrace' National Australia Bank Excellence in Agribusiness Award (2010) Copper Theft Campaign Award (2009) for 'Datatrace' Professor Swiegers has participated in $24.5 million of competitive academic grants and is actively supervising PhD students in electrochemical engineering. His inventions are deployed in pharmaceuticals, energy, and agriculture industries through 66 patent families and 436 individual patents .

Lokendra Palمشاهده پروفایل

استاد

• Sustainable Materials Engineering
• Nanomaterials
• Barrier Coatings
• +۵ مورد دیگر

Dr. Lokendra Pal is the EJ Woody Rice Professor and University Faculty Scholar in Sustainable Materials/Paper Science and Engineering at NC State University's Department of Forest Biomaterials. He leads research in bio-based materials, smart manufacturing, and energy innovation, with 23+ years of global industry experience. His lab focuses on decarbonizing forest/waste industries through electrification and AI-driven smart manufacturing. He directs NC State's Paper Pilot Plant-Smart Manufacturing Center and co-founded the Tissue Pack Innovation Lab (TPIL). Education: Ph.D. in Paper and Imaging Science (Western Michigan University). Awards include NC State Faculty Scholar (2021), TAPPI Fellow (2021), and University Outstanding Teacher Award (2022). Professional roles include leadership in TAPPI, ACS, and AIChE. Research Interests: Sustainable bioproducts, nanomaterials, barrier coatings, 3D printing, smart manufacturing systems, and AI/ML integration. Current projects address waste-to-energy conversion, lignocellulose dewatering, and crop protection via biodegradable matrices. Grants: Over $10M in funding from USDA, DOE, and industry consortia for projects like AI-enabled MSW analysis, hemp valorization, and smart manufacturing platforms. Key initiatives include USDA-funded biomass conversion and DOE-backed smart manufacturing innovation. Labs/Teams: Leads the Pal Research Group and collaborates with industry partners through APPTI, CESMII, and EPICX. Active in global projects like the 'Wrap & Plant' nematode control technology for African agriculture.

Andrzej M Oleśمشاهده پروفایل

استاد

• model
• Spin Orbital
• doping
• +۷ مورد دیگر

Prof. Dr. Andrzej M Oleś serves as a Professor at the Institute of Theoretical Physics within the Faculty of Physics, Astronomy and Applied Computer Science at Jagiellonian University in Kraków, Poland. His research centers on condensed matter theory with emphasis on quantum materials and electronic structure phenomena. His primary research interests include spin-orbital coupling in transition metal compounds, electron correlation effects, doping mechanisms in metal oxides, and magnetic phenomena in antiferromagnetic/ferromagnetic systems. He employs advanced theoretical frameworks including model Hamiltonians and density functional theory to investigate quantum phases, lattice dynamics, and topological states in complex materials. Recent publications reveal a strong focus on kagome lattice systems (FeGe, RhPb), infinite-layer nickelates, and quantum computation optimization. His work demonstrates consistent exploration of charge density waves, topological surface states, and nonadiabatic quantum control across high-impact journals including Physical Review series and Condensed Matter. Oleś maintains an extensive international collaboration network with researchers from Italy, the United States, and other European institutions, as evidenced by co-authorship patterns across his publication record. His theoretical contributions address fundamental challenges in strongly correlated electron systems and quantum material design.

Nick Moseyمشاهده پروفایل

دانشیار

• Computational Chemistry
• Theoretical Chemistry
• Materials Science
• +۷ مورد دیگر

Nick Mosey is an Associate Professor in the Department of Chemistry and Associate Dean (Research) in the Faculty of Arts & Science at Queen’s University. He holds a PhD from the University of Western Ontario and completed postdoctoral research at Princeton University. His research focuses on computational and theoretical chemistry, particularly in developing simulation methods to study chemical reactions under mechanical stress and tribological conditions. Key areas include molecular dynamics, exact exchange calculations in periodic systems, and the design of electrocatalysts for fuel cells. His work integrates method development (e.g., contracted planewave basis functions, temporal QM/MM) with applied studies in tribology (e.g., friction modifiers, lubricants) and electrocatalysis (nickel-based materials for alkaline fuel cells). He has led interdisciplinary projects involving collaborations across chemistry, materials science, and engineering. Awards include the NSERC Doctoral Prize (2007), Early Researcher Award (2009-2014), and leadership in securing funding from NSERC and Ontario government programs. Mosey teaches courses in quantum mechanics and computational chemistry, with a focus on bridging theory and practical applications. His group has produced over 70 peer-reviewed publications and trained numerous graduate students and postdoctoral researchers. Current research emphasizes extending simulation time-scales for reactive systems and exploring novel materials for energy applications.

Alex Mironenkoمشاهده پروفایل

استادیار

• Catalysis
• Computational Chemistry
• Quantum Mechanics
• +۷ مورد دیگر

Dr. Alex Mironenko is an Assistant Professor in the Department of Chemical and Biomolecular Engineering at the University of Illinois at Urbana-Champaign. His research focuses on developing quantum mechanical methods to predict catalytic behaviors for renewable energy and chemical production. He leads the Mironenko Lab, which emphasizes computational models for heterogeneous catalysis, reactive force fields, and nanozyme design. Education: PhD in Chemical Engineering, University of Delaware (2018) Kadanoff-Rice Postdoctoral Scholar, University of Chicago (2018-2020) MS in Chemical Engineering, University of Kansas (2012) Diploma of Engineer, Omsk F.M. Dostoevsky State University, Russia (2009) Research Interests: Computational heterogeneous catalysis Reactive force fields derived from first principles Low-dimensional metal oxide catalysts Nanozymes and biomimetic catalysis Selective C-C coupling for CO₂ valorization Improving density functional theory accuracy Awards: ACS Petroleum Research Fund Doctoral Investigator Award (2021) Allan P. Colburn Outstanding Dissertation Prize (2019) Kadanoff-Rice Postdoctoral Fellowship (2018-2020) Advising and Grants: Advised PhD student Neil Tran (publication on methanol carbonylation mechanisms) Funded by NSF, ACS, and industry partnerships Labs/Teams: Mironenko Virtual Catalysis and Quantum Chemistry Lab Collaborations with institutions like University of Chicago and industry partners

Jay A. Guptaمشاهده پروفایل

استاد

• Condensed Matter Experiment
• Scanning Tunneling Microscopy (STM)
• Nanomaterials
• +۷ مورد دیگر

Prof. Jay A. Gupta is a Professor and Vice Chair for Graduate Studies and Postdoctoral Affairs in the Department of Physics at The Ohio State University. His research focuses on atomic-scale studies of novel materials using scanning tunneling microscopy (STM) to address challenges in energy conversion and advanced computing. Key areas include magnetic skyrmions in chiral systems, semiconductor defects, 2D materials, and spintronics. He leads a laboratory equipped with four advanced STM systems and collaborates on NSF NeXUS, an ultrafast science facility. Education: B.S. Chemistry/Physics (UIUC), Ph.D. Physics (UCSB) Lab Locations: Physics Research Building (labs 0101/0105/0178) Key Projects: Spin-polarized STM of MnGe, defect-mediated surface chemistry in semiconductors, ultrafast laser-material interactions His group has trained over 30 graduate/undergraduate students and postdocs, many now in academia and industry. Research is supported by NSF, Department of Energy, and industrial partnerships.

• Applied Mathematics
• Mathematical Physics
• Computational Science
• +۳ مورد دیگر

Ben Goddard is a Professor in the School of Mathematics at the University of Edinburgh. His work bridges applied mathematics with real-world scientific challenges, emphasizing interdisciplinary collaboration across engineering, biology, chemistry, and physics. He earned his PhD at the University of Warwick, later completing his final year at TU Munich following his advisor. His research focuses on mathematical modeling, numerical methods, and asymptotic analysis applied to problems such as quantum chemistry, fluid dynamics, and biological systems. Education: Bachelor’s degree in Mathematics (undergraduate details unspecified) PhD in Mathematical Quantum Chemistry (University of Warwick/TU Munich) Research interests include: Dynamic density functional theory (DFT) for complex fluids and nanoparticles Interfacial phenomena and contact line dynamics Numerical optimization and pseudospectral methods Biological systems modeling (e.g., RNA transcription mechanics) Recent work explores applications like ouzo phase behavior, aerosol droplet stability, and opinion dynamics in social networks. His collaborations span diverse fields, including experimental biology at the Welcome Centre for Cell Biology. He advocates for mathematicians’ role in interdisciplinary problem-solving, emphasizing clear communication and adaptability. Advising and grants: While specific grant details are not listed, his projects reflect significant funding and team-based research. He actively promotes STEM engagement through activities like designing math-themed escape rooms with his spouse, a statistician. Labs/Teams: Collaborates extensively with Edinburgh’s Schools of Engineering, Biology, and Informatics, though no specific lab names are mentioned.

Beate Paulusمشاهده پروفایل

استاد

• Quantum Chemistry
• Theoretical Chemistry
• Computational Chemistry
• +۸ مورد دیگر

Beate Paulus is a Professor for Theoretical Chemistry at the Freie Universität Berlin , affiliated with the Chemistry and Biochemistry college and the Chemistry department. Her research focuses on advanced quantum chemical methodologies and applications to 2D materials, spintronics, and catalysis. Current affiliation: Freie Universität Berlin Key research areas: Quantum Chemistry, Density Functional Theory, 2D Materials, Spintronics, Electrocatalysis Her work spans computational modeling of electronic structures, magnetic properties, and chemical reactions using Density Functional Theory (DFT) with specialized corrections. She investigates systems like MoS2 , graphene heterostructures , and transition metal complexes , aiming to understand and optimize properties for energy applications, biosensors, and nanoelectronics. Recent publications highlight her contributions to quantum mechanical fluorine tunnelling , spin-selective transport in doped nanoribbons , and surface functionalization strategies for 2D materials. Her group also explores mechanically interlocked molecules and redox-responsive polymers with potential biomedical applications. Beate Paulus leads the Paulus Group , which actively publishes in high-impact journals and collaborates on interdisciplinary projects involving experimental and theoretical approaches.