جست‌وجوی استاد و پژوهشگر

Egwu Eric Kaluمشاهده پروفایل

استاد

• Electrochemical Engineering
• Nanomaterials Engineering
• Sustainable Energy Systems
• +۱۲ مورد دیگر

Dr. Egwu Eric Kalu is a Professor in the Chemical & Biomedical Engineering department at the FAMU-FSU College of Engineering. His research focuses on electrochemical and nanomaterials engineering for sustainable energy and environmental systems, with expertise in energy storage modeling, electrocatalysis, and bioelectrochemistry. Dr. Kalu's educational background includes: Ph.D. in Chemical Engineering from Texas A&M University (1991) MASc in Chemical Engineering from University of British Columbia (1988) B.Sc. in Chemical Engineering from University of Lagos, Nigeria (1984) Dr. Kalu's research spans several critical areas in sustainable energy. His work focuses on electrochemical & nanomaterials engineering for sustainable energy systems, including electrical energy storage modeling for batteries, ultracapacitors, and fuel cells. He investigates oxygen electrocatalysis for fuel cells and hydrogen generation from liquid fuels and biofuels. His laboratory integrates theory, simulation, materials design, and rigorous validation to solve challenges in clean energy generation and bioelectrochemical systems, with current focus on seawater electrolysis, MEA durability, and catalyst benchmarking for affordable alternatives to precious metal catalysts. Dr. Kalu's recent publications demonstrate a strong focus on advanced energy storage technologies, particularly lithium-ion and sodium-ion batteries, with emphasis on novel anode and cathode materials. His work spans computational modeling of battery materials, synthesis of nanomaterials for energy applications, and development of sustainable approaches to energy storage. A significant portion of his research addresses the challenges of seawater electrolysis and catalyst development for hydrogen production, reflecting his commitment to sustainable energy solutions. Dr. Kalu has received numerous honors and awards throughout his career: 2010-2011 Fulbright Scholar, Nigeria 2010 Faculty Research Fellowship Award, Oak Ridge National Lab 2007 High Merit Award for Pioneering Nanotech. Research, Masscal Sci. Instr 2004 NASA Faculty Fellowship 1998 Lockheed Martin E&M Minority Institution of the Year 1996 FSU First-Year Assistant Professor Research Award Dr. Kalu has been actively involved in mentoring students and securing research funding. His laboratory pursues a three-pronged approach to research: theory & modeling (mechanistic charge-transfer and mass transport modeling, simulations from DFT to continuum porous-electrode scales), materials synthesis & characterization (fabrication of Ni-Co-Mo, Ir-based nano-alloys, in situ characterization), and device-level testing (custom cells for alkaline/seawater electrolysis, performance via EIS, CV, and long-term cycling). Dr. Kalu leads a research laboratory focused on electrochemical power systems and biomedical applications. His lab integrates theory, simulation, materials design, and rigorous validation to solve challenges in clean energy generation and bioelectrochemical systems. Current projects range from seawater electrolysis to bioelectric modeling, with specific focus areas including seawater electrolysis (investigating Mn/Fe effects on Ni-Co-Mo catalyst durability), MEA durability (linking catalyst degradation to fuel cell failure mechanisms), and catalyst benchmarking (comparing Iridium and NiCoMo electrocatalysts).

Christine Frayretمشاهده پروفایل

دانشیار

• Materials Science
• Electrochemistry
• Energy Storage
• +۵ مورد دیگر

Christine Frayret is an Associate Professor at the University of Picardy Jules Verne, affiliated with the Laboratory of Reactivity and Chemistry of Solids (UMR 7314). Her research spans Materials Science, Electrochemistry, and Computational Modeling. University: University of Picardy Jules Verne Department: Laboratory of Reactivity and Chemistry of Solids (UMR 7314) Academic Rank: Associate Professor Education: PhD in Chemical Sciences (Physical Chemistry of Condensed Matter), Institute of Condensed Matter Chemistry of Bordeaux, 2001-2004 Master of Science, University of Bordeaux 1, 2001 Christine's research focuses on discovering and understanding inorganic/organic materials for energy applications, particularly Li-ion batteries and future-generation energy storage systems. She develops structure-property/activity relationships using quantum mechanical modeling and electronic structure analysis to optimize redox reactivity, ionic transport, and electronic conduction. Her recent publications include studies on pyrazine dioxide-based organic electrodes, all-organic dual-ion batteries, and computational analysis of redox-active compounds. Current Projects: Picardie Region MODELBAT Project (2013-2016) ANR VOLTA (2014-2017) ANR PRIDE (2017-2022) Skills: Inorganic/Physical Chemistry, Materials/Molecules Modeling, Density Functional Theory (DFT) calculations.

Mikaël Kepenekianمشاهده پروفایل

پژوهشگر

• Computational Chemistry
• Materials Science
• Optoelectronic Properties
• +۵ مورد دیگر

Mikaël Kepenekian is a CNRS Researcher at the Institut des Sciences Chimiques de Rennes (ISCR) since 2013 and has served as Associate Vice-President for University Libraries and Open Science at Université de Rennes since 2020. His work focuses on computational materials science , particularly halide perovskites for optoelectronic applications, electron transport in solids and molecular devices, and spin-orbit coupling phenomena. Research Interests Electronic/optical properties of 3D and layered perovskites Rashba/Dresselhaus effects for spintronics Metal-organic interfaces (e.g., Au(001) coupling) Ab initio methods (CASSCF, DFT, NEGF) Bandgap engineering via DFT-1/2 and Tran-Blaha potential Notable Achievements 2019: Gaston Berthier PhD Award (French Theoretical Chemistry Network) Key contributor to understanding quantum/dielectric confinement in 2D perovskites Developed low-cost DFT-1/2 for bandgap calculations in large systems Recent Publications 2025: Pb-free perovskite design (J. Am. Chem. Soc.) 2024: FASnI 3-x Br x structural stability (J. Am. Chem. Soc.) 2023: Chiral lead-bromide perovskites (Adv. Mater.)

Johannes Leisenمشاهده پروفایل

پژوهشگر

• Solid-State NMR
• Diffusion-NMR
• Magnetic Resonance Imaging (MRI)
• +۵ مورد دیگر

Johannes Leisen is a Principal Research Scientist at the School of Polymer, Textile and Fiber Engineering at Georgia Institute of Technology. His research focuses on advanced materials characterization using Solid-State NMR , Diffusion-NMR , and Magnetic Resonance Imaging (MRI) . His work spans CO2 capture, battery technology, nanomaterials, and polymer science. Recent publications highlight his contributions to fluoropolymer reactivity , CO2 sorption mechanisms , and solid-state electrolyte stability . Topics include metal-organic frameworks , polymer nanocomposites , and high-oxidation state inorganic chemistry . Techniques like DFT modeling and experimental crystallography are frequently employed.

Maciej Gieradaمشاهده پروفایل

پژوهشگر

• Catalysis
• Theoretical Chemistry
• Quantum Chemistry
• +۱۰ مورد دیگر

Dr. Eng. Maciej Gierada is a Research and Teaching Assistant at the Department of Organic Chemistry and Technology, Faculty of Chemical Engineering and Technology, Tadeusz Kościuszko Cracow University of Technology. His work focuses on computational catalysis and theoretical chemistry, with a strong emphasis on quantum chemical methods. Education: Eng (2013), MSc Eng (2014), Dr. Eng (2018) in Light Organic Technology/Catalysis International Experience: Moscow State University (student exchange), Sorbonne Université and Collège de France (research internships), Vrije Universiteit Brussel (research internship) His research explores catalyst design for olefin metathesis and ethylene polymerization using quantum chemistry. Key projects include "New ordered nanoporous catalysts for olefin metathesis" (2016-2019) "Reduction mechanism of Phillips catalyst" (2016) His publications cover topics like Surface silanol roles in metathesis catalysts Mechanistic studies of ethylene polymerization Acidity descriptors for amorphous oxides Water effects on organosilane anchoring Scientific awards include First place at USSKN 2014 (International Section) Team award by Cracow University of Technology Rector (2017) National young author award (2017) He also contributes to science communication and pedagogical development through a 2.5-year Center of Pedagogy and Psychology program at Cracow University of Technology.

Radomir Jasińskiمشاهده پروفایل

استاد

• Organic Chemistry
• Physical Organic Chemistry
• Organocatalysis
• +۷ مورد دیگر

Professor Radomir Jasiński is affiliated with the Tadeusz Kościuszko Cracow University of Technology, serving as Head of the Research Group of Physical Organic Chemistry and Organocatalysis. He is Editor-in-Chief of the interdisciplinary journal Scientiae Radices and holds editorial roles in journals such as Chemistry of Heterocyclic Compounds and Symmetry . His academic career spans institutions including the Silesian University of Technology and the Cracow University of Technology. PhD, DSc: Silesian University of Technology (2014) MSc Eng.: Cracow University of Technology (2000) Professor Jasiński specializes in experimental and quantum-chemical studies of reaction mechanisms, particularly cycloaddition reactions, thermal elimination processes, and sigmatropic rearrangements. His work extends to the chemistry of aliphatic nitro compounds, nitrones, and heterocyclic systems with potential biological activity, with over 148 Scopus-indexed publications and 25 single-author works. He pioneered the use of DFT methods for non-catalytic chemical transformation analysis at Cracow University of Technology. His recent publications focus on cycloaddition reactions, heterocyclic synthesis, and molecular modeling, reflecting his expertise in computational chemistry and green synthesis protocols. Projects like the NCN grant 2012/05/B/ST5/00362 highlight his work designing catalysts for environmentally friendly chemical processes. Award of the Minister of National Education and Sport (2005) PTChem Honorable Mention (2005) Rector’s Awards for Scientific and Teaching Achievements (2008–2015) As a mentor, he has supervised 8 doctoral theses (6 defended) and leads the development of doctoral programs in Chemical Engineering. He also collaborates internationally with teams across Western Europe and is recognized in Stanford University’s TOP 2% most influential scientists (2022–2023). His research group combines experimental and computational approaches to study chemical mechanisms and molecular modeling.

Agnieszka Kącka-Zychمشاهده پروفایل

مدرس

• Organic Chemistry
• Theoretical Chemistry
• Green Chemistry
• +۱۱ مورد دیگر

Dr hab. inż. Agnieszka Kącka-Zych is a Lecturer at the Department of Organic Chemistry and Technology (C-2) within the Faculty of Chemical Engineering and Technology at Cracow University of Technology . She holds a PhD, DSc, and Engineer degree in Chemical Sciences from the University of Lodz (2025) and Cracow University of Technology (2018), where she completed her Eng. (2013) and MSc Eng. in Light Organic Technology (2014). Education : Eng. in Renewable Energy Sources Engineering (2013) MSc Eng. in Light Organic Technology (2014) Dr. Eng. in Chemistry (2018) PhD, DSc in Chemical Sciences (2025) Her research focuses on theoretical and experimental organic reaction mechanisms , particularly cycloaddition reactions involving conjugated nitroalkenes, nitronates, and related systems. She applies Molecular Electron Density Theory (MEDT) and Density Functional Theory (DFT) to investigate regioselectivity, stereoselectivity, and environmental sustainability in organic synthesis. Recent work includes green synthesis protocols, CO₂ utilization, and pharmaceutical applications of nitrocompounds. International Experience : Maria Curie-Skłodowska University (Poland, 2012) Universidad Andrés Bello (Chile, 2020) Universidad de Valencia (Spain, 2016, 2019) She teaches Organic Chemistry and specialized topics like Nitrogen Compounds and Ionic Liquids in laboratory settings for both Biomedical Engineering and Organic Technology programs. A key project is her 2018-2019 Polish grant C-2/493/2018/DS-M on environmentally friendly synthesis of bioactive nitrocompounds.

Karolina Kulaمشاهده پروفایل

مدرس

• Organic Synthesis
• Quantum Chemistry
• Heterocyclic Chemistry
• +۳ مورد دیگر

Karolina Kula serves as a Lecturer at the Department of Organic Chemistry and Technology within the Faculty of Chemical Engineering and Technology at Tadeusz Kościuszko Cracow University of Technology. Her academic career is deeply rooted at this institution where she completed all her degrees. Eng. (Bachelor of Engineering) in Light Organic Technology, 2015 MSc Eng. (Master of Science in Engineering) in Light Organic Technology, 2016 Dr. Eng. (Doctor of Engineering) in Organic Chemistry, 2019 Her research centers on organic synthesis with emphasis on cycloaddition reactions of nitro-functionalized compounds and quantum-chemical reaction modeling . She employs Molecular Electron Density Theory (MEDT) to investigate reaction mechanisms and stereoselectivity, while expanding into biodegradable materials for sustainable electronics and environmental impact analysis of chemical processes. Her work bridges experimental synthesis with computational validation to advance green chemistry applications. Analysis of her 15 most recent publications (2023-2025) reveals dominant themes in [3+2] and [4+2] cycloadditions involving nitroalkenes and nitrones, consistently integrating DFT calculations with experimental results. She increasingly addresses environmental sustainability through biodegradable substrates and GHG conversion studies, while maintaining strong focus on heterocyclic compound synthesis with pharmaceutical potential. No scientific awards were documented in the provided information. Student advising activities and research grant details were not specified in available materials, though her publication record indicates active collaboration. Laboratory facilities and research team compositions remain unreported in the source texts.

• Organic Photochemistry
• Photopolymerizations
• Polymer Chemistry
• +۷ مورد دیگر

Michael Siskos is a full Professor in the Department of Chemistry at the University of Ioannina, Greece, where he has been employed since 2001. He holds a PhD in Chemistry from the same university, awarded in 1991, after completing his studies in 1982. Education: PhD (1991), Chemistry, University of Ioannina Professional Career: Scientific Associate (1982-1992), Lecturer (1992-2001), Assistant Professor (2001), Professor (current) His research focuses on organic photochemistry and photopolymerization , particularly designing photoinitiators and studying light-induced reactions using spectroscopic techniques (absorption, fluorescence, ESR) and pulsed laser photolysis . Collaborations include the Interdisciplinary Group 'Time-Resolved Spectroscopy' in Leipzig, Germany. Recent work explores DFT calculations for NMR chemical shift predictions, hydrogen bonding dynamics , and photoreactive materials . Recent publications highlight applications in bioimaging (2021), green chemistry (2025), and platelet activation inhibition (2023). Research often combines experimental validation with quantum mechanical modeling .

• Computational Chemistry
• Surface Science
• Heterogeneous Catalysis
• +۳ مورد دیگر

Rodrigo García Muelas is a Research Fellow at the Institute of Chemical Research of Catalonia (ICIQ), Spain, specializing in computational modeling of surface reactions and catalytic processes for sustainable chemistry applications. His academic background includes: Ph.D. in Chemistry, Universitat Rovira i Virgili (2017) Bachelor of Science in Chemical Engineering, University of Carabobo, Venezuela Dr. García Muelas employs density functional theory (DFT), atomic-scale modeling, and microkinetic simulations to investigate adsorption and reactivity of multi-functionalized molecules on noble metal surfaces. His work provides atomic-level insights into reaction mechanisms critical for catalyst design in renewable energy systems. His research spans Computational Chemistry, Surface Science, Heterogeneous Catalysis, Theoretical Chemistry, Materials Science, and Quantum Chemistry, focusing on electronic structure calculations to advance sustainable catalytic technologies.

Keith Refsonمشاهده پروفایل

استاد

• Condensed Matter Physics
• Density-Functional Theory
• Materials Science
• +۴ مورد دیگر

Prof. Keith Refson is a leading researcher in condensed matter physics and quantum matter theory, specializing in density-functional theory (DFT) and materials modelling. He is a lead developer of CASTEP, a widely used DFT-based computational tool for materials science. His work spans energy-related materials, magnetic systems, phonon spectroscopy, and defects in spin-ice pyrochlore oxides. He holds a joint appointment with the ISIS Neutron and Muon Source at the Rutherford Appleton Laboratory, where he integrates computational simulations with experimental techniques like vibrational spectroscopy. His research addresses UN Sustainable Development Goals through energy-related applications, including battery materials and thermoelectrics. He collaborates with the UK Car-Parrinello consortium to leverage supercomputing resources like ARCHER. Recent projects include phase stability studies of MgCO₃, magnetic defect analysis in ytterbium titanate, and thermal expansion mechanisms in silicon-based compounds.

Eva Rentschlerمشاهده پروفایل

استاد

• Molecular Magnetism
• Inorganic Chemistry
• Bioinorganic Chemistry
• +۷ مورد دیگر

Prof. Dr. Eva Rentschler is a full Professor in the Department of Chemistry at Johannes Gutenberg-Universität Mainz, Faculty 09 - Chemistry, Pharmaceutical Sciences and Geosciences. She leads an active research group focused on molecular magnetism, inorganic and bioinorganic chemistry, and the synthesis of polynuclear metal clusters. Her teaching includes advanced courses such as Anorganische Chemie II–IV, Bioanorganische Chemie, and Magnetische Werkstoffe. Her research interests lie at the intersection of coordination chemistry and materials science, particularly in designing magnetic molecular systems, studying exchange interactions in transition metal clusters, and exploring supramolecular architectures with tailored magnetic properties. She is involved in the Transregional Collaborative Research Center SFB/TRR 173 "Spin+X – Spin in its collective environment" and the Max Planck Graduate Center, highlighting her leadership in interdisciplinary research. The recent publications reflect a strong focus on polynuclear transition metal complexes (Fe, Mn, Co, Cu, Ni), heterometallic systems, ligand design, magnetic coupling, and structural characterization. These works span synthesis, crystallography, spectroscopy, electrochemistry, and computational modeling, demonstrating a comprehensive and multidisciplinary approach to molecular magnetism and functional materials. Prof. Rentschler actively supervises students, with multiple bachelor's and master’s graduates acknowledged recently. Her group contributes to major collaborative projects, indicating sustained funding and research activity. She also participates in educational initiatives such as the Summer School: MolSpin 2018 and Master Class – MolMag. Laboratories and Teams: She leads the research group "Group of Prof. Dr. Eva Rentschler" at the Institute of Inorganic and Analytical Chemistry. Her team collaborates within the SFB/TRR 173 and the Max Planck Graduate Center, working on spin-related phenomena in molecular and nanoscale systems.

Mark Simsمشاهده پروفایل

استادیار

• Computational Chemistry
• Self-Assembly Processes
• Ordered Materials
• +۵ مورد دیگر

Mark Sims is an Assistant Professor in Computational Chemistry at Northumbria University 's Applied Sciences Department. His work bridges computational and experimental studies of ordered materials, focusing on self-assembly processes and molecular design. University of York (MChem 2011, PhD 2015) Postdoctoral Research Associate (2015) with Dr. John Moore and Prof. John Goodby Northumbria University (2017–present) His research specializes in: Liquid crystal modeling: Investigating de Vries behavior and SmC–SmA phase transitions via atomistic simulations. Bioorthogonal chemistry: Rationalizing reaction kinetics of strained alkynes using ab-initio methods. Actinide extraction: Calculating binding properties of 1,2,4-triazine ligands for nuclear reprocessing applications. X-ray scattering analysis: Quantifying alignment in self-organizing systems and addressing data processing errors. Recent publications highlight his computational expertise in designing ligands for nuclear reprocessing (2025) and unraveling complex reaction mechanisms in bioorthogonal systems (2024, 2023). Collaborations with Dr. Valery Kozhevnikov and Dr. Frank Lewis drive interdisciplinary projects in these fields. Key contributions include: Developing computational frameworks to predict liquid crystal behavior Advancing ligand selectivity for actinide over lanthanide extraction Elucidating stereoselective ring expansion reactions Creating modular approaches for emissive materials design

• Theoretical and Computational Chemistry
• Heterogeneous Catalysis
• Electrocatalysis
• +۹ مورد دیگر

Karsten Reuter is a prominent theoretical and computational chemist with a vast publication record in catalysis, materials science, and surface chemistry. His research is centered on the development and application of first-principles methods, particularly density functional theory (DFT), ab initio thermodynamics, and microkinetic modeling, to understand and predict the behavior of heterogeneous and electrocatalysts. He has made significant contributions to the computational screening of materials for energy applications such as CO₂ reduction, hydrogen evolution, and oxygen evolution reactions. His work often bridges fundamental quantum chemistry with practical catalytic performance metrics. His research interests span a wide range of topics including heterogeneous catalysis , electrocatalysis , surface science , nanomaterials , and machine learning in chemistry . He has pioneered approaches combining machine learning with physical models to accelerate catalyst discovery and has deepened the understanding of catalyst stability under operational conditions. His work on charge transport in molecular materials also extends into organic electronics. The publication trends in his recent work highlight a strong focus on computational catalyst design , ab initio thermodynamics , and advanced simulation techniques for electrified interfaces. He frequently employs and develops methods such as compressed sensing, DFT+U, and implicit solvation models to address challenges in accuracy and scalability. Karsten Reuter collaborates with several leading researchers in the field, including Mie Andersen, Harald Oberhofer, and Johannes Margraf. His publications appear consistently in high-impact journals such as ACS Catalysis , Journal of the American Chemical Society , Chemical Reviews , and The Journal of Physical Chemistry . Although specific details about academic rank and institution are not provided in the text, the volume, impact, and senior authorship of his publications strongly indicate a full professorship or equivalent leadership role in a major research institution. He is actively publishing as of 2023, confirming his current professional engagement.

Srinivas Rangarajanمشاهده پروفایل

استادیار

• Heterogeneous Catalysis
• Computational Chemistry
• Complex Reaction Networks
• +۳ مورد دیگر

Srinivas Rangarajan is an Assistant Professor in the Department of Chemical and Biomolecular Engineering at Lehigh University since January 2017. He holds a Ph.D. in Chemical Engineering from the University of Minnesota (2013) and a B.Tech. in Chemical Engineering from the Indian Institute of Technology, Madras (2007). Education : Ph.D. (2013), University of Minnesota; B.Tech. (2007), Indian Institute of Technology Madras His research focuses on heterogeneous catalysis, computational chemistry, and reaction engineering. He develops computational tools like RING (Rule Input Network Generator) to model and optimize catalytic systems, with applications in energy and environmental technologies. His work integrates density functional theory (DFT), microkinetic modeling, optimization, and machine learning. Dr. Rangarajan has published over 20 peer-reviewed journals and proceedings and received awards including the Kokes Award, KVPY Young Scientist fellowship, and AIChE recognitions. He previously worked at Shell Global Solutions in Netherlands and India as a Senior Associate Technologist in hydroprocessing. Email : srr516@lehigh.edu Office : HST Building, L136, 124 E. Morton Street, Bethlehem, PA 18015