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Piotr BruździakView profile

Associate Professor

• FTIR spectroscopy
• DFT calculations
• Protein stability
• +4 more

Piotr Bruździak is an Associate Professor at the Department of Physical Chemistry, Faculty of Chemistry, Gdańsk University of Technology. His research primarily focuses on protein stability, hydration phenomena, and the role of osmolytes in biological systems. He has established himself as a prominent researcher in the field of spectroscopic and computational analysis of biomolecular interactions. His research interests span across multiple disciplines including protein science, physical chemistry, and biophysics. Dr. Bruździak specializes in using FTIR spectroscopy combined with computational methods like DFT calculations to investigate the hydration spheres of proteins and peptides. His work particularly examines how osmolytes like TMAO, urea, glycine betaine, and ectoine influence protein stability and water structure. These studies have significant implications for understanding protein folding, aggregation, and potential applications in combating neurodegenerative diseases. Analysis of Dr. Bruździak's recent publications reveals a consistent focus on the molecular mechanisms of protein stabilization and destabilization. His research utilizes advanced spectroscopic techniques coupled with computational modeling to probe hydration phenomena at the molecular level. The interdisciplinary nature of his work bridges physical chemistry, biochemistry, and biophysics, with applications ranging from fundamental protein science to potential medical applications. Nagroda indywidualna II stopnia za uzyskanie stopnia naukowego doktora habilitowanego w 2019 r. (2020) Nagroda indywidualna III stopnia za osiągnięcia w zakresie działalności badawczo-rozwojowej w 2018 r. (2019) Nagroda zespołowa II stopnia za wyróżniającą działalność dydaktyczną w 2013 roku (2014) Dr. Bruździak has been actively involved in teaching activities (63 teaching items listed) and has supervised numerous students. His research has led to the development of innovative methods like VaporFit software for atmospheric correction of FTIR spectra. His collaborative work spans multiple institutions and disciplines, demonstrating his significant contribution to the scientific community through both experimental and computational approaches to understanding biomolecular interactions.

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.

Lars Bo Stegeager HemmingsenView profile

Associate Professor

• Bioinorganic Chemistry
• PAC Spectroscopy
• Metalloenzymes
• +6 more

Lars Bo Stegeager Hemmingsen is an Associate Professor in the Department of Chemistry at the University of Copenhagen. His research focuses on bioinorganic chemistry and specialized spectroscopic techniques, particularly Perturbed Angular Correlation (PAC) spectroscopy. He maintains active research collaborations with international facilities including TRIUMF and CERN, and supervises bachelor's and master's students in his research group. Dr. Hemmingsen's primary research interests center on elucidating the role of metal ions in biological systems. His work encompasses the function of metalloenzymes, mechanisms of protein aggregation induced by metal ions (particularly relevant to Alzheimer's disease), and the binding of heavy metals to proteins leading to toxicity. His research group employs a variety of spectroscopic techniques alongside quantum chemistry methods to uncover the structure and dynamics of metal sites in biomolecules, with a special emphasis on proteins. His research output demonstrates a strong focus on mercury ($$^{199}\text{Hg}$$, $$^{197m/g}\text{Hg}$$) and cadmium ($$^{111m}\text{Cd}$$, $$\text{Cd(II)}$$) spectroscopy, with numerous publications analyzing metal-thiolate complexes and metal-binding proteins using advanced techniques like PAC spectroscopy and relativistic DFT calculations. Recent work has explored applications in medical fields including cancer theranostics and Auger electron therapy. Dr. Hemmingsen actively mentors students, welcoming bachelor's and master's candidates to participate directly in ongoing research projects. His group utilizes specialized techniques including PAC spectroscopy and beta-NMR, the latter being described as "a billion times more sensitive than conventional NMR spectroscopy."

• Cancer Biology
• Antibiotic Resistance
• Organic Chemistry
• +3 more

Fadhil S Kamounah is an Academic employee in the Department of Chemistry at the University of Copenhagen with 55 research outputs (52 journal articles, 3 reviews) over the last five years. His work bridges biological and chemical sciences through high-impact publications in journals like EMBO Journal and ACS Sustainable Chemistry and Engineering. His research centers on molecular oncology, particularly mitotic disruption in cancer therapy and colorectal tumor microenvironment reprogramming via bacteriome-metabolite interactions. Concurrently, he investigates antibiotic resistance mechanisms including mcr-gene cloning in E. coli and develops postbiotic-based prevention strategies. Chemical research spans computational studies of curcumin analogues (DFT/nonlinear optics) and sustainable polymer recycling through catalytic glycolysis of PET blends. Recent publications (2023-2025) reveal strong interdisciplinary collaboration patterns across oncology, microbiology, and green chemistry. Key trends include therapeutic targeting of kinetochore-microtubule attachments, metabolite-driven cancer progression models, and CO 2 -ammonia mediated fabric recycling. His work consistently addresses translational challenges in cancer treatment and antimicrobial resistance through multi-institutional teams.

Ramon Bosque PueyoView profile

Associate Professor

• Organometallic Chemistry
• Inorganic Chemistry
• Medicinal Chemistry
• +4 more

Ramon Bosque Pueyo serves as Associate Professor in the Department of Inorganic and Organic Chemistry at the University of Barcelona's Faculty of Chemistry, where he concurrently holds the position of Vice-Dean of Safety, Health and Sustainability. His research is anchored in the Electronic Structure Group (Grup d'Estructura Electrònica) specializing in organometallic chemistry. PhD in Chemistry, University of Barcelona (1994) Licenciatura in Chemistry, University of Barcelona (1989-1991) His primary research focuses on organometallic compounds for biomedical applications, particularly platinum-based anticancer agents and luminescent materials. Current investigations explore structure-activity relationships in cyclometallated Pt(II/IV) complexes, bimetallic systems for multitarget therapies, and tautomeric behavior in organometallic benzoxazines. His work bridges synthetic inorganic chemistry with computational modeling to develop metallodrugs overcoming cisplatin resistance. Publication analysis reveals consistent output in high-impact inorganic chemistry journals, with recent emphasis on near-infrared emitters (2023), axial ligand effects in Pt(IV) anticancer compounds (2024), and hybrid ferrocenyl/rhenium systems (2018). His keyword profile centers on coordination chemistry, medicinal applications, and photophysical properties. Active grant leadership includes four major projects from 2014-2025 through AGAUR and the Ministry of Economy, focusing on organometallic applications in asymmetric catalysis and metallodrugs. His research group maintains strong institutional collaborations within the University of Barcelona's chemistry department, particularly with the Electronic Structure Group on computational-experimental synergies in organometallic synthesis.

Stefano ForliView profile

Professor

• Computational Structural Biology
• Drug Design
• Molecular Docking
• +5 more

Stefano Forli is a Professor in the Department of Integrative Structural and Computational Biology at The Scripps Research Institute (TSRI). He leads the Forli Lab, which focuses on computational methods for drug design and structural biology. Key initiatives include the AutoDock suite development and the FightAIDS@Home project in collaboration with IBM's World Community Grid. His research combines molecular dynamics, docking, and high-throughput screening to identify novel therapeutic molecules, particularly targeting HIV and other pathogens. Dr. Forli earned his PhD in Medicinal Chemistry and Molecular Modelling from Università degli Studi di Siena (2006). He has held roles at TSRI since 2008, progressing from Research Associate to Assistant Professor (2015–2021) and his current rank. His work bridges computer science, chemistry, and biology, emphasizing covalent ligand discovery and proteome-wide profiling. Research interests span computational drug design, viral protein modeling, and the development of open-source tools like AutoDock. Notable achievements include the NIH R01 Early Stage Investigator Award (2016) and the IBM Open Pandemics Award (2020). Collaborations include the Center for Computational Structural Biology (CCSB) and the Resource for Structure-based Computational Drug Discovery and Design (RSCD3). His lab’s projects address challenges such as HIV capsid stabilization, antiviral drug discovery, and integrative modeling of viral complexes. Recent advances include the 'OpenPandemics' initiative for SARS-CoV-2 research and the 'Ringtail' tool for virtual screening management.

Thomas JaramilloView profile

Professor

• Electrocatalysis
• Photoelectrocatalysis
• Thermal Catalysis
• +7 more

Thomas Jaramillo is a Professor at Stanford University in Chemical Engineering, Energy Science & Engineering, and Photon Science, with a Senior Fellowship at the Precourt Institute for Energy. His research focuses on catalytic processes for renewable energy conversion, including electrocatalysis, photoelectrocatalysis, and thermal catalysis, with a particular emphasis on CO2 reduction, hydrogen production, and ammonia synthesis using nanomaterials and transition metal systems. Education : PhD (2004), MS (2000) from UC Santa Barbara in Chemical Engineering; BS (1998) from Stanford in Chemical Engineering. Recent publications explore catalyst degradation mechanisms, interfacial microenvironments, and machine learning-driven material analysis. The Jaramillo Group at Stanford investigates fundamental catalytic processes for sustainable energy systems, supported by the SUNCAT Center for Interface Science and Catalysis, where he serves as Director since 2018. Scientific awards include the 2020 Paul H. Emmett Award in Fundamental Catalysis. Research highlights involve developing Zn-Ag catalyst matrices for CO2 conversion, optimizing Pt3Ti stability via atomic layer deposition, and advancing Cu-based bimetallic catalysts for CO2 reduction. Collaborative projects with institutions like Lawrence Livermore National Laboratory and industry partners demonstrate translational impact.

Evan Walter Clark Spotte-SmithView profile

Assistant Professor

• Computational Chemistry
• Electrochemistry
• Energy Storage
• +4 more

Evan Walter Clark Spotte-Smith is an Ad Astra Fellow and incoming Assistant Professor of Digital Chemistry at University College Dublin (UCD). He holds a PhD in Materials Science and Engineering from UC Berkeley and previously completed postdoctoral work at Carnegie Mellon University (CMU) under Prof. Rachel Kurchin and Prof. Gabe dos Passos Gomes. His research focuses on computational methods in electrochemistry, energy storage, and the ethical implications of machine learning in chemistry. He leads the CoReACTER initiative, an anti-oppressive research group, and has held fellowships including the Carnegie Bosch Institute Fellowship (2024–present) and the Philomathia Graduate Student Fellowship (2022). Evan’s education includes a B.S. in Materials Science and Engineering from Columbia University (2019), with minors in Sustainable Engineering. He has conducted research at Tesla Motors, Lawrence Berkeley National Laboratory (LBNL), and Columbia University. His teaching experience includes roles as an instructor for courses like 'Algorithms and Data Science for Chemical Engineers' at CMU and 'General Chemistry' at UC Berkeley. His research emphasizes computational simulations, reaction networks, and machine learning to study electrolyte decomposition in batteries and sustainable energy technologies. He has authored over 30 peer-reviewed articles and developed software tools like SimpleDirectedHypergraphs.jl and MPcat . Notable awards include the 2025 Outstanding Reviewer Award from the Institute of Physics and the 2023 Winton-Kavli Research Pitch Competition prize. Funding: Lead PI on grants totaling over $5.5M, including Toyota Research Institute Synthesis (2024–2026) and National Artificial Intelligence Research Resource allocations. Service: Topic Editor for The Journal of Open Source Software , mentor for DisabledInSTEM, and advocate for graduate student welfare at UC Berkeley. Software: Contributions to pymatgen , custodian , and Emmet for materials informatics.

• Condensed Matter Theory
• Computational Materials Physics
• Strongly correlated f-electron systems
• +5 more

Dr. Muhammad N. Huda is a Professor in the Physics Department at The University of Texas at Arlington. His research focuses on theoretical and computational condensed matter physics, with emphasis on strongly correlated f-electron systems and metal oxides for solar energy conversion. Previously, he was a research associate at the National Renewable Energy Laboratory (NREL) and a postdoctoral fellow at UT Austin. He has authored approximately 100 journal publications (h-index 31) and secured significant external funding from NSF, DOE, and Welch Foundation. Education: Ph.D. in Physics, University of Texas at Arlington (2004) M.S. in Applied Mathematics, University of Cambridge (1997) M.Sc. in Physics, University of Dhaka (1996) B.Sc. in Physics, University of Dhaka (1994) Research Interests: Dr. Huda's work combines density functional theory (DFT) and computational methods to design novel materials for renewable energy applications. Key areas include: Photovoltaic and photoelectrochemical materials Metal-oxide semiconductors for solar fuel generation Electronic structure of strongly correlated systems Phase stability predictions and defect engineering Quantum mechanical modeling of nanoscale systems Publication Trends: Recent articles demonstrate a strong focus on computational design of solar energy materials, including quaternary metal oxides, chalcogenides, and sensitizers. Common themes include bandgap engineering, polaron formation effects, surface/interface properties, and thermodynamic stability of photovoltaic materials. DFT+U methods are consistently employed to address electron correlation in transition metal and rare-earth systems. Awards and Honors: Vebleo Fellow (2021) Member, Royal Society of Chemistry (2021) Sigma Xi Honor Society (2020) Cambridge Commonwealth Trust Fellow (1997) Multiple student research awards (ACES, APS) IOPSELECT recognized publications (2012, 2015) Advising and Grants: Dr. Huda has supervised 12+ PhD students and secured over $1M in external funding. Key grants include: NSF RET Site: Sustainable Infrastructure ($596K, 2021-2024) DOE/NSF collaborations on solar materials ($180K-$250K) Welch Foundation grants for actinide research ($75K) LANL sub-contract for plutonium studies ($19K, 2021-2026) He currently advises graduate students in computational materials physics and solid-state theory. Research Group: Leads a computational materials group focusing on renewable energy materials. Collaborates with national labs (NREL, LANL) and international institutions. Current projects include polaron dynamics in metal oxides, f-electron systems, and high-throughput materials discovery for photovoltaics.

Pablo OrdejonView profile

Research Professor

• Ab-initio molecular dynamics
• Quantum electronic transport
• Nanotubes
• +5 more

Pablo Ordejon is a Research Professor and Director of the Catalan Institute of Nanoscience and Nanotechnology (ICN2) since 2012. He has held academic positions at institutions across Spain and the USA, including Universidad de Oviedo and University of Illinois at Urbana-Champaign. PhD in Physics (1992) - Universidad Autónoma de Madrid His research focuses on quantum electronic transport, density functional theory, and nanomaterials like graphene and carbon nanotubes. His work includes foundational contributions to computational methods like the SIESTA approach. Recent publications highlight studies on 2D materials, spin-orbit interactions, and carbon nanostructures. His research has been cited over 6,000 times, with key works on non-equilibrium transport and tight-binding models. Narcís Monturiol Medal (2018) Severo Ochoa Center of Excellence Awards (2014, 2018) Fellow of the American Physical Society (2005) Placa de Honor (2003) He has secured substantial research funding, including €4M Severo Ochoa grants (2014-2022) and EU projects like MaX and NFFA Europe. His leadership roles include Board of Trustees membership at BIST and heading the Information Technologies Service at ICMAB-CSIC.

Maksym KovalenkoView profile

Professor

• Inorganic Chemistry
• Materials Science
• Optoelectronics
• +3 more

Prof. Dr. Maksym Kovalenko leads the Functional Inorganic Materials Group at ETH Zurich's Department of Inorganic Functional Materials (D-CHAB). His research focuses on the synthesis and applications of novel inorganic nanocrystals for optoelectronics and energy storage systems, particularly lead halide perovskites and their quantum dot architectures. With over 15 recent publications in 2024-2025, his work spans quantum optics, solid-state lighting, battery materials, and radiation detection technologies. The group's publications highlight advancements in quantum dot engineering, perovskite stability, and solid-state battery electrolytes. Their research intersects solid-state chemistry with molecular approaches, achieving breakthroughs in single-photon emission, ultrafast scintillation, and coherent spin dynamics. The Kovalenko Lab has produced numerous PhD graduates now working in academia and industry across Europe and North America. 2024 GCIM Leading Scientist Award Key research areas: quantum optics, energy materials, and nanocrystal surface chemistry Collaborations with MIT, EPFL, and University of Chicago His team explores both fundamental physics of nanomaterials and applied technologies for sustainable energy systems, maintaining leadership in colloidal perovskite research since 2011.

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.