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David LisgartenView profile

Research Fellow

• Structural Biology
• X-ray Crystallography
• Medicinal Chemistry
• +3 more

David Lisgarten serves as a Principal Research Fellow and Technician in Science/Natural and Applied Sciences at the University of Kent's Canterbury campus, based in the School of Sciences, Psychology, Arts and Humanities, Computing, Engineering and Sports within Technical Services and Natural Sciences. His office is located in Verena Holmes building (VH.3.05). His research centers on high-resolution structural analysis using X-ray crystallography, with expertise in cryogenic techniques (100K-150K) for biological macromolecules and synthetic compounds. Key focus areas include protein structure-function relationships (ribonuclease, insulin), antimalarial/anticancer natural products (cryptolepine derivatives), and mesogenic materials. His work integrates computational methods like DFT calculations and molecular modeling to elucidate molecular interactions and mechanisms. Publication trends (2017-2025) reveal consistent advancement in ultra-high resolution structural techniques applied to drug discovery for neglected tropical diseases and cancer, alongside fundamental studies in protein chemistry and materials science. His interdisciplinary approach bridges experimental crystallography with computational pharmacology, emphasizing sustainable drug development from natural product scaffolds. As a technical and research specialist, Lisgarten maintains critical infrastructure for structural biology research while contributing to collaborative projects across chemistry, biochemistry, and pharmacology departments, supporting both research and teaching missions at the university.

Eric CANCESView profile

Professor

• Quantum Chemistry
• Molecular Simulation
• Numerical Analysis
• +3 more

Eric CANCES is a Professor and Director of CERMICS (Applied Mathematics Laboratory) at École nationale des ponts et chaussées (ENPC). His research focuses on mathematical and numerical analysis of quantum and classical molecular simulation models, with applications in Chemistry and Materials Science. He leads the Matherials project team (ENPC-INRIA), specializing in multiscale modeling and computational chemistry. Education: PhD Thesis: Molecular Simulation and Environmental Effects (1998) Habilitation Thesis: Contributions to Molecular and Multiscale Simulations (2005) Research Interests: He investigates SCF algorithms, perturbation methods, diffusion Monte Carlo, time-dependent models, continuum solvation models (IEF-PCM), laser control of quantum processes, and multiscale modeling for complex fluids. His work bridges theoretical rigor with computational efficiency, addressing challenges in electronic structure calculations, solvation effects, and molecular dynamics. Teaching: He teaches at ENPC, École Polytechnique, University of Paris-Dauphine, and Université Pierre et Marie Curie, covering numerical analysis, quantum physics, and partial differential equations. Labs & Collaborations: CERMICS (ENPC) and Matherials (ENPC-INRIA) projects. Active collaborations include the development of reduced basis approaches, domain decomposition methods, and variational Monte Carlo algorithms.

Mario VazdarView profile

Researcher

• Theoretical Chemistry
• Organic Chemistry
• Physical Chemistry
• +3 more

Mario Vazdar is a Researcher at the Ruđer Bošković Institute's Division of Organic Chemistry and Biochemistry. He holds a B.Sc. (2002) and Ph.D. (2008) from the University of Zagreb. His research focuses on theoretical and computational chemistry, with emphasis on molecular dynamics simulations, membrane biophysics, and reactive aldehyde-membrane interactions. Key areas include lipid bilayer behavior, proton transport mechanisms, and ion-membrane interactions. Education: B.Sc. in Chemical Engineering (2002), Ph.D. in Chemistry (2008), both from the University of Zagreb. Postdoctoral fellowship at IOCB (2010–2012). Research interests span theoretical chemistry (DFT, molecular dynamics), biophysical chemistry (membrane proteins, lipid bilayers), and computational modeling of chemical reactions. Recent work includes studies on 4-hydroxy-2-nonenal reactivity, fatty acid protonation dynamics, and mitochondrial protein mechanisms. Notable contributions include over 100 peer-reviewed articles, with high-impact studies in Journal of Physical Chemistry , Biophysical Journal , and Nature Communications . Awards include the Rector’s Award for best student paper (2001) and the IOCB fellowship. Advisory role: Mentor to doctoral student Sanja Škulj. Collaborations involve institutions like the University of Graz, University of Copenhagen, and Charles University in Prague. Active in international conferences on theoretical chemistry and membrane biophysics. Labs/Teams: Principal investigator in computational biophysics projects within the Ruđer Bošković Institute's Division of Organic Chemistry and Biochemistry. Collaborates with experimental groups in membrane structure analysis and molecular dynamics modeling.

Yanfa YanView profile

Professor

• Energy Materials
• Photovoltaics
• Perovskite Solar Cells
• +6 more

Dr. Yanfa Yan is a Distinguished University Professor and Ohio Research Scholar Chair in the Department of Physics and Astronomy at the University of Toledo, part of the College of Natural Sciences and Mathematics. He holds a Ph.D. from Wuhan University (1993). His research focuses on energy materials, particularly photovoltaics, including perovskite solar cells, hydrogen production, and thin-film solar cell technologies. He employs density functional theory (DFT), material synthesis, and device fabrication to advance sustainable energy solutions. Notably, his work on perovskite-based tandem solar cells has achieved record efficiency and voltage outputs. Dr. Yan has earned prestigious awards such as the R&D 100 Award and recognition as an American Physical Society Fellow. His contributions to the field include groundbreaking studies on perovskite stability, bifacial solar cell performance, and novel materials for photovoltaic applications. He leads a research team focused on scalable production, radiation tolerance, and environmental impact of solar technologies.

Michael T. RuggieroView profile

Associate Professor

• Physical Chemistry
• Materials Chemistry
• Terahertz Spectroscopy
• +7 more

Michael T. Ruggiero is an Associate Professor of Chemistry and Chemical Engineering at the University of Rochester. He holds dual appointments in the School of Arts & Sciences and Hajim School of Engineering. With a BS from SUNY Geneseo (2008–2012) and a PhD in Chemistry from Syracuse University (2012–2016), he completed an EPSRC Postdoctoral Fellowship at the University of Cambridge (2016–2018). His research focuses on the structure-dynamics relationship in molecular solids, employing terahertz spectroscopy and quantum simulations to investigate advanced materials like pharmaceuticals, organic semiconductors, and metal-organic frameworks. Key interests include low-frequency vibrational dynamics, crystal engineering, and their impact on material performance. Notable achievements include the EPSRC Postdoctoral Fellowship (2016–2018) and recognition in the 2022 Emerging Investigators Collection. His lab collaborates across disciplines, addressing topics such as charge transport in organic semiconductors and phase transitions in molecular crystals. Recent grants include the NSF CAREER Award for phonon engineering in organic electronics. The Ruggiero Lab is actively exploring terahertz applications in geoscience and energy materials, emphasizing interdisciplinary innovation.

Emanuel GullView profile

Assistant Professor

• Quantum Physics
• Condensed Matter Physics
• Many-Body Theory
• +3 more

Emanuel Gull is an Assistant Professor in the Department of Physics at the University of Michigan, Ann Arbor. His research focuses on quantum many-body theory, strongly correlated electron systems, and computational methods for condensed matter physics. He has held academic positions including a postdoc at Columbia University and a junior group leader role at the Max Planck Institute. His work emphasizes numerical methods like quantum Monte Carlo, dynamical mean-field theory (DMFT), and tensor network approaches. Education: PhD in Theoretical Physics from ETH Zurich (2008), undergraduate studies at ETH Zurich (2005). His research interests include Hubbard model simulations, analytic continuation of Green's functions, and developing computational frameworks like Green/WeakCoupling for ab initio many-body calculations. Key achievements include the 2013 Nevill Mott SCES Prize for contributions to correlated electron systems, a DOE Early Career Award (2013), and a Sloan Fellowship (2014). He has pioneered methods for non-equilibrium dynamics, steady-state quantum systems, and integrating high-performance computing into materials science. Grants include NSF-BSF funding for tensor train methods in quantum impurity solvers. His work often involves collaborations on frameworks like TRIQS and Elements for embedding theories. Current research explores quantum-centric supercomputing, excitonic phenomena in van der Waals magnets, and symmetry-adapted algorithms for large-scale simulations.

Yair LitmanView profile

Research Fellow

• Theoretical Chemistry
• Quantum Dynamics
• Non-adiabatic Rate Theory
• +6 more

Yair Litman is a DFG-supported Junior Research Fellow at Wolfson College and a theoretical chemist in the Yusuf Hamied Department of Chemistry , University of Cambridge. His work bridges quantum dynamics, advanced spectroscopy and machine learning to unravel how nuclei move at the atomic scale in aqueous, metallic and hybrid organic/inorganic systems. Education Diploma, University of Buenos Aires (2014) PhD, Fritz Haber Institute of the Max Planck Society, Berlin (2016–2020) Research Interests Litman’s research orbits around quantum mechanical descriptions of molecular motion . He develops adiabatic and non-adiabatic rate theories to treat hydrogen transfer and other light-atom reactions, where tunneling and zero-point energy dominate. He couples these theories with non-linear optical spectroscopies —sum-frequency generation, tip-enhanced Raman, 2D-IR—to obtain direct experimental fingerprints of elusive quantum effects at aqueous interfaces and on catalytic surfaces. Machine-learning-accelerated electronic-structure calculations provide the speed and accuracy required to simulate these complex many-body systems. Publications Trend Across 2022-2025, his publications reveal a concerted push toward first-principles spectroscopy : combining rigorous quantum-rate formulations with machine-learned potentials to predict and interpret spectra of interfacial water, defects in 2D materials and charge-transfer systems. The work is equally split between methodological advances (instanton theory, i-PI extensions, friction tensors) and high-impact applications (air-water interface fields, MX2 monolayers, dye-sensitized interfaces). Honours & Funding Deutsche Forschungsgemeinschaft (DFG) Fellowship Wolfson College Junior Research Fellowship Research Groups & Collaborations Litman is embedded in the Althorpe Group at Cambridge, continues collaborations with the Rossi Group at Max Planck Institute for Structure and Dynamics of Matter (Hamburg), and the Bonn Group at Max Planck Institute for Polymer Research (Mainz). He also contributes to the open-source i-PI and FHI-aims software ecosystems, fostering worldwide community development.

Markus DreesView profile

Researcher

• Organic Chemistry
• Organometallic Chemistry
• Transition Metal Catalysis
• +6 more

Dr. Markus Drees is the Managing Director of the Faculty Graduate Center for Chemistry and Secretary of the Chemistry Bachelor's Examination Board at the Technical University of Munich (TUM). He holds a PhD in natural sciences from TU Dresden and has extensive experience in theoretical and experimental chemistry, particularly in computational studies of reaction mechanisms involving transition metal-oxo compounds. His research focuses on catalytic activation of unreactive bonds, CO2 utilization, and organometallic catalysis. He has held roles as a scientific coordinator for the International Graduate School NANOCAT and led projects in 'White Biotechnology' and 'Augmented Chemistry'. His affiliations include the Chair of Inorganic and Metal-Organic Chemistry under Prof. Roland A. Fischer. Education: PhD (magna cum laude) from TU Dresden (2006), Diplom in Chemistry from TU Munich (2001), with studies emphasizing theoretical chemistry, spectroscopy, and inorganic chemistry. His postdoctoral work combined experimental and computational approaches, including research stays at UCLA and TU Munich. Research interests include quantum chemical calculations (DFT), activation of CH/CC/SiH bonds, oxygen transfer catalysis, and CO2 activation. His work spans collaborations with industry (e.g., Wacker Chemicals) and academic institutions in areas like catalytic epoxidation, hydrosilylation, and cluster chemistry. He has authored numerous publications on topics such as metal-organic frameworks, transition metal catalysis, and computational modeling of reaction pathways. Dr. Drees is also involved in academic administration, overseeing graduate programs and examinations, and has contributed to community initiatives through non-university roles in socially oriented associations.

• Computational Chemistry
• Environmental Science
• Nanomaterials
• +3 more

Wanda Andreoni is a researcher at École Polytechnique Fédérale de Lausanne (EPFL), affiliated with the School of Basic Sciences (SB) and the Institute of Theoretical Physics (ITP). Her work focuses on computational chemistry, nanomaterials, and environmental science, with a strong emphasis on molecular simulations and ab initio methods. Key research areas include CO₂ capture mechanisms in amine solutions, carbon nanotube chemistry, and heavy metal adsorption using natural materials. She has collaborated extensively with researchers such as Fabio Pietrucci and Jaap Kroes, contributing to over 15 peer-reviewed publications since 2001. Notable projects include elucidating reaction pathways for CO₂ capture and exploring structural deformations in carbon nanotubes via quantum simulations. Her studies bridge theoretical models with experimental insights, advancing sustainable technologies and materials science. Dr. Andreoni’s research integrates computational tools like density functional theory (DFT) and metadynamics to investigate complex systems, including graphene flake transformations and semiconductor surface dynamics. Her recent work highlights the critical role of water in chemical reactions within amine solutions, challenging earlier assumptions and informing the design of efficient CO₂ capture solvents. She also explores environmental applications, such as using bioorganic materials for lead ion removal from water, demonstrating practical solutions to pollution challenges. Publications span journals like Journal of Chemical Theory and Computation and Chemical Science , with contributions to both fundamental understanding and applied technologies. Her interdisciplinary approach addresses global issues like climate change and water quality through advanced computational modeling.

Pierre-Antoine BouitView profile

Researcher

• Organic Chemistry
• Materials Chemistry
• Optoelectronic Materials
• +7 more

Pierre-Antoine Bouit is a CNRS Researcher Fellow at the Institut des Sciences Chimiques de Rennes, University of Rennes, France. His research spans organic and materials chemistry with a focus on functional molecular systems for optoelectronic applications. Education: Research Habilitation (HDR), University of Rennes, 2017 PhD, Laboratoire de Chimie, UMR 5182, ENS-Lyon, 2005–2008 Graduate, Chimie-Paristech, 2005 Post-doctoral Fellow, IMDEA Nanoscience, Madrid, Spain, 2008–2010 Research Interests: Dr. Bouit's work centers on the synthesis and study of heteroatom-containing polycyclic aromatic hydrocarbons (PAHs) , especially those doped with phosphorus, examining their optical and redox properties. He also develops fluorescent hybrid materials by integrating organic fluorophores with inorganic frameworks such as nanoparticles and polyoxometalates (POMs). Additionally, he investigates the synthesis of π-conjugated P-heterocycles for applications in OLEDs and OFETs. His research combines synthetic chemistry with material characterization and theoretical modeling. Publication Trends: His recent publications (2012–2023) in high-impact journals like J. Am. Chem. Soc. , Angew. Chem. Int. Ed. , and Chem. Mater. reflect a consistent focus on phosphorus-containing aromatic systems, luminescent hybrid materials, and conjugated heterocycles. The work shows strong interdisciplinary collaboration, particularly in computational chemistry and device integration. Collaborations: DFT Calculations: Dr Z. Benkő, Prof. L. Nyulàszi (Budapest University of Technology); Prof. D. Jacquemin (Nantes), Dr B. Le Guennic (Rennes) Nanoparticles: Dr J. Ackermann, Dr O. Margeat (Marseille) Optoelectronic Devices: B. Geffroy, Dr D. Tondelier (Palaiseau), Dr E. Jacques (Rennes) Hybrid Glasses: Prof. L. Calvez (Rennes) Supramolecular Chemistry: Prof. D. Canevet (Angers) Catalysis: Dr J. Roger, P. Fleurat-Lessard (Dijon) Advising and Grants: While no formal students are listed, his role as a CNRS researcher implies mentorship of junior scientists and PhD candidates within collaborative projects. His research is likely supported by national and international grants, given the scope and publication record in top-tier journals, though specific funding is not detailed in the text. Laboratories and Teams: He is based at the Institut des Sciences Chimiques de Rennes (ISCR), a major research unit in chemical sciences at the University of Rennes, where he conducts experimental and collaborative research in molecular and materials chemistry.

• Computational Chemistry
• Bioorthogonal Chemistry
• Organic Reaction Mechanisms
• +3 more

Steven Beutick is a Researcher affiliated with the Faculty of Science at Vrije Universiteit Amsterdam, holding dual appointments in the Chemistry and Pharmaceutical Sciences department and the AIMMS research group. His work focuses on computational chemistry, bioorthogonal strategies, and organic reaction mechanisms. Research Interests: Development of quantum chemical methods for reaction mechanism analysis Design of bioorthogonal reagents using computational modeling Structure-stability relationships in organodichalcogenides Reactivity trends in alkynes and cycloaddition reactions Collaborations: Active in AIMMS and collaborates with faculty members like Trevor Hamlin (Assistant Professor), Matthias Bickelhaupt (Full Professor), and Pascal Vermeeren (Assistant Professor) in the same department. Labs/Teams: Part of the Chemistry and Pharmaceutical Sciences research cluster within the Faculty of Science, contributing to both theoretical and applied chemistry projects.

Venkat R. BhethanabotlaView profile

Professor

• Chemical and Biological Sensors
• Surface Acoustic Wave Devices
• Plasmonics
• +13 more

Dr. Venkat R. Bhethanabotla is a Professor in the Department of Chemical & Biomedical Engineering and Director of the Materials Science and Engineering Program at the University of South Florida , College of Engineering. His research spans chemical and biological sensors, plasmonics, and catalysis, with a strong emphasis on interdisciplinary technologies for healthcare and environmental applications. He earned his B.S. in Chemical Engineering from Osmania University, India, and Ph.D. from Penn State University, USA. He is a distinguished Fellow of American Institute of Chemical Engineers (AIChE) American Institute for Medical and Biological Engineering (AIMBE) American Association for the Advancement of Science (AAAS) His research interests include surface acoustic wave (SAW) biosensors , plasmonic enhancement of fluorescence , nanoparticle-based neurostimulation , and computational catalysis for CO₂ conversion . He leverages DFT and finite element modeling to study material properties and sensor mechanisms. His group develops point-of-care biosensors with capabilities for biofouling removal and multi-analyte detection. His recent publications reflect strong trends in nanomaterial-based sensing , CO₂ photocatalytic reduction , and acoustic microfluidics . He holds multiple patents in biosensor design and nanoparticle applications. His work is frequently published in journals such as ACS Catalysis , IEEE Sensors Journal , and Physical Review Applied . He has received significant recognition: Fellow, AIChE Fellow, AIMBE Fellow, AAAS Dr. Bhethanabotla actively mentors students and collaborates with researchers like Prof. Robert Frisina . He has secured research funding for projects involving nanoparticle stimulation of auditory systems and upconversion photocatalysis . He serves as an Associate Editor for IEEE Sensors Journal . His lab, the Bhethanabotla Group , includes Ph.D., M.S., and undergraduate researchers working on sensor integration, computational modeling, and nanoparticle synthesis. The group focuses on translating fundamental discoveries into practical biomedical and environmental technologies.

Matthew WodrichView profile

Researcher

• Computational Chemistry
• Homogeneous Catalysis
• Organic Reaction Mechanisms
• +4 more

Matthew Wodrich is a Research and Teaching Associate at the Institute of Chemical Sciences and Engineering (ISIC-GE) and Computational Molecular Design Laboratory (LCMD) under the School of Basic Sciences at Ecole Polytechnique Fédérale de Lausanne (EPFL) . His research focuses on computational chemistry, homogeneous catalysis, and asymmetric synthesis, with significant contributions to reaction mechanism modeling and enantioselectivity prediction. He actively contributes to teaching programs at EPFL's SCGC-ENS division. Key Research Areas: Computational Reaction Modeling, Enantioselectivity Prediction, Volcano Plot Analysis, Metal-Ligand Cooperative Catalysis, Photocatalysis, and Machine Learning in Chemistry. Recent Article Trends: His 2022-2025 work emphasizes computational catalyst optimization , solvent effects in reaction selectivity , and machine learning-driven enantioselectivity analysis , with applications in transition metal catalysis, hypervalent iodine chemistry, and CO 2 reduction.

Denis JacqueminView profile

Professor

• Theoretical Chemistry
• Quantum Chemistry
• Theoretical Spectroscopy
• +10 more

Denis Jacquemin is a Professor at the University of Nantes, France, affiliated with the Department of Chemistry and the CEISAM laboratory (UMR CNRS 6230: Chemistry and Interdisciplinarity). He holds a Senior Membership in the Institut Universitaire de France (2022-2027) and was a Junior Member (2012-2017). His academic journey includes positions at the University of Namur (Belgium) and postdoctoral work at the University of Florida (USA). He earned his Habilitation to Supervise Research (HDR) from Pierre and Marie Curie University (2009), a PhD in Chemistry (1998), DEA in Physics and Chemistry (1998), and a Bachelor's in Chemical Sciences (1995), all from the University of Namur with highest distinctions. Research focuses on theoretical and quantum chemistry , with key themes: optical spectra (absorption/emission in dyes and fluorophores), photochromism, molecular switches, benchmarking TD-DFT/BSE/GW methods, chemical accuracy for excited states, proton transfer (DNA and ESIPT), and linear/non-linear optics (hyperpolarizabilities, two-photon absorption). His 2025 publications explore helical foldamers, nanographene electrocyclization, B-N dative bonds, and OLED emitter design. Scientific awards include: IUF Senior Member (2022-2027) IUF Junior Member (2012-2017) Habilitation to Supervise Research (HDR) with highest distinction (2009) He serves on editorial/advisory boards of journals including ChemPhotoChem , J. Phys. Chem. Lett. (Senior Editor, 2024-), and Dyes and Pigments (Associate Editor, 2020-2023).

Oliver ChristensenView profile

Researcher

• Catalysis
• Surface Physics
• CO2 Reduction
• +5 more

Oliver Christensen is a Postdoc at the Department of Physics, Technical University of Denmark (DTU), affiliated with the Center for Catalysis Theory . His research focuses on catalysis, surface physics, and computational chemistry, particularly in CO2 reduction and renewable energy applications. Research Areas: Catalysis for energy conversion and storage Molecular solar thermal systems CO2 electroreduction mechanisms Computational modeling of surfaces and reactions Publication Trends (2019–2025): Spanning molecular solar energy storage, ammonia decomposition, and CO2 reduction, his work integrates Density Functional Theory (DFT) , machine learning, and experimental validation. Recent studies explore high-entropy alloys and porous molecular films for catalytic efficiency. Labs & Teams: Active in the Surface Physics and Catalysis center, collaborating on thermocatalytic and electrochemical systems.