Find Academic Supervisors

Ravishankar SundararamanView profile

Associate Professor

• Computational Materials Science
• Electrochemistry
• Plasmonics
• +9 more

Ravishankar Sundararaman is an Associate Professor in the Department of Materials Science and Engineering at Rensselaer Polytechnic Institute and holds the Priti and Mukesh Chatter '82 Career Development Chair. His research focuses on bridging quantum and classical simulation techniques for materials design in electrochemical, plasmonic, and nano-electronic applications. Ph.D. in Physics (Cornell University, 2013) B.Sc. + M.Sc. in Physics (Indian Institute of Technology, Kanpur, 2007) His group leads the development of the JDFTx open-source software and participates in the BEAST center for electrochemistry research. Key areas include hot carrier dynamics, electrocatalysis, spin relaxation, and quantum-informed material design for energy and semiconductor technologies. Recent publications highlight advancements in Random Phase Approximation methods for catalysis, spin-phonon relaxation mechanisms, and machine-learned functional approximations for multiscale modeling. Awards include the AIME Robert Lansing Hardy Award (2020) and Rensselaer School of Engineering Research Excellence Award (2020). He teaches graduate and undergraduate courses in Electronic Properties of Materials , Material Informatics , and Programming for Materials Engineers , emphasizing accessible quantum mechanics education and data science integration.

Karl SohlbergView profile

Associate Professor

• Theoretical Chemistry
• Computational Chemistry
• Materials Research
• +3 more

Karl Sohlberg is an Associate Professor in the Department of Chemistry at Drexel University, where he has served since 2000. His research focuses on theoretical and computational materials chemistry, particularly molecular nano-devices and complex catalytic materials. He teaches courses in molecular modeling, quantum chemistry, and mathematical and computer skills for chemists. Education: PhD in Physical Chemistry (University of Delaware, 1993); BS (University of Vermont, 1985). Research Interests: Spanning theoretical and computational approaches, his work addresses molecular nano-devices, mechanically interlocked macromolecular complexes (MIMAs), surface modeling, and catalytic materials. His group investigates quantum interference effects, charge transfer dynamics, and structure-property relationships in advanced materials. Courses Taught: Includes Physical Chemistry (Quantum Mechanics), Quantum Chemistry of Molecules, Chemical Kinetics, and Chemical Information Retrieval. Student Mentoring: Advisees include PhD candidates and graduates such as Natalie Stuart, Gloria Bazargan, Janna Domenico, and Ben Rosen. His group emphasizes interdisciplinary collaboration and computational validation against experimental data.

Mingjian WenView profile

Adjunct Assistant Professor

• Data-driven methods
• Machine learning
• Materials design
• +3 more

Mingjian Wen is an Adjunct Assistant Professor in the William A. Brookshire Department of Chemical and Biomolecular Engineering at the University of Houston, affiliated with the Cullen College of Engineering. He holds the Presidential Frontier Faculty Fellow title. His research focuses on developing data-driven and machine learning methods, molecular simulations, and open cyberinfrastructure to design materials and chemical reactions for renewable energy. He completed a postdoc at Lawrence Berkeley National Lab, a Ph.D. in Aerospace Engineering & Mechanics from the University of Minnesota, and a B.S. in Chemical Engineering from Tianjin University. Education: Ph.D., Aerospace Engineering and Mechanics, University of Minnesota-Twin Cities, 2019 B.S., Chemical Engineering, Tianjin University, 2012 Postdoc, Energy Technologies Areas, Lawrence Berkeley National Laboratory, 2022 Research interests emphasize integrating machine learning with computational chemistry to address challenges in renewable energy, materials design, and sustainable processes. His work spans uncertainty quantification in atomistic models, graph neural networks for molecular properties, and open-source tools like Atomate2 and Jobflow for materials informatics. Scientific awards include the University of Minnesota Doctoral Dissertation Fellowship and the UH Alternative Textbook Incentive Award. His lab ( wengroup.github.io ) explores interdisciplinary approaches to accelerate materials discovery through AI-driven methods. Dr. Wen’s contributions span computational workflows, hydrolysis energy predictions (HEPOM framework), and equivariant neural networks for crystal elasticity. His research bridges theory and application, aiming to advance sustainable energy technologies through advanced modeling and automation.

Johannes KästnerView profile

Professor

• Theoretical Chemistry
• Computational Catalysis
• Quantum Tunneling
• +2 more

Johannes Kästner is a Professor at the Institute for Theoretical Chemistry, Faculty of Chemistry, University of Stuttgart. His research focuses on theoretical chemistry, computational catalysis, and reaction dynamics, with particular emphasis on quantum tunneling and machine-learned interatomic potentials. Kästner's work bridges quantum chemistry and materials science, developing computational methods to study reaction mechanisms in complex systems ranging from interstellar chemistry to electrochemical processes. His group creates advanced simulation frameworks to model molecular interactions in catalytic and porous materials. Recent publications demonstrate consistent focus on developing machine learning approaches for molecular dynamics, with applications in catalyst design, astrochemistry, and materials characterization. Articles show strong thematic focus on reaction mechanisms, computational method development, and nanomaterial interactions. Research activities involve collaborations through software frameworks like ipsuite and focus on creating transferable computational tools for the chemistry community.

Gong GuView profile

Professor

• Two-Dimensional Materials
• Nanoelectronics
• Graphene
• +3 more

Dr. Gong Gu is a Professor in the Min H. Kao Department of Electrical Engineering and Computer Science at the University of Tennessee, Knoxville, within the Tickle College of Engineering. His research focuses on two-dimensional (2D) materials, including their growth, exploration of exotic physics, and novel device applications. He holds a PhD in Electrical Engineering from Princeton University (1999) and a BS in Electrical Engineering from Tsinghua University (1991). His research group investigates advanced materials such as graphene and hexagonal boron nitride, with a particular emphasis on applications in nanoelectronics and optoelectronics. The group utilizes cutting-edge facilities to study material synthesis, device fabrication, and characterization. Dr. Gu is actively seeking talented graduate students and postdoctoral researchers to join his team. Dr. Gu's work spans interdisciplinary areas including nanotechnology, materials science, and photonics. His recent publications highlight innovations in circuit models for magnetic materials, synthesis techniques for 2D materials, and metaoptics. He maintains a strong connection with industry through collaborative projects and has contributed to advancements in organic light-emitting devices and flexible electronics. His lab emphasizes hands-on experimental work and theoretical modeling, fostering a dynamic research environment. Current projects include exploring boundary states in graphene heterostructures and developing high-efficiency photovoltaic devices.

Christophe SilienView profile

Professor

• Material Science
• Nanotechnology
• Optics
• +5 more

Christophe Silien is a Professor at the University of Limerick (UL), holding positions in the Bernal Institute and the Department of Physics. His research focuses on material science, nanotechnology, and biomedical engineering, with a strong emphasis on piezoelectric materials, nanorod assemblies, and bioelectrets. He leads interdisciplinary projects involving plasmonics, optoelectronics, and biomaterials. Key research areas include the development of light-emitting diodes, nanoscale material characterization via advanced microscopy techniques, and applications in biomedical devices. Silien collaborates widely, with contributions to topics like quantum dot biosensors, thermal imaging of defects, and plasmonic nanoparticle systems. His work intersects physics, engineering, and biology, addressing challenges in energy, healthcare, and advanced manufacturing. Notable projects include the study of piezoelectric effects in proteins and intervertebral discs, electrophoretic deposition of nanorod layers, and the design of hollow needle insertion models for medical applications. Silien’s research has produced over 118 publications, emphasizing experimental and computational approaches to material innovation.

YingXing ChengView profile

Researcher

• Computational Material Science
• Frequency-Dependent Polarizable Force Fields
• Time-Dependent Density Functional Theory
• +3 more

YingXing Cheng is a Researcher and Postdoc at the University of Stuttgart, affiliated with the Institute of Applied Analysis and Numerical Simulation and the department of Numerical Mathematics for High Performance Computing. Their work focuses on advancing computational methods in material science and quantum chemistry, including frequency-dependent polarizable force fields, Time-Dependent Density Functional Theory (TDDFT), and machine learning applications. Research interests include molecular density decomposition, relativistic quantum effects, and high-throughput computational studies. They contribute to software engineering for scientific computing, particularly in developing frameworks like ACKS2ω and integrating machine learning for material property prediction. Publications highlight advancements in polarizable force fields, vacancy formation energy analysis, and algorithmic approaches for defect prediction. Their work bridges theoretical chemistry, numerical analysis, and high-performance computing to address challenges in material design and characterization. No scientific awards are listed, though their contributions to computational methodologies are notable. Cheng collaborates on projects involving molecular dynamics simulations and electronic structure analysis, contributing to both academic and applied research in computational materials science.

Frank NeubrechView profile

Researcher

• Plasmonics
• Nanooptics
• Nanofabrication
• +5 more

Frank Neubrech is an Executive Scientific Manager at the 2nd Physics Institute of the University of Stuttgart, with a secondary affiliation at the Max Planck Institute for Solid State Research. His research focuses on plasmonics, nanooptics, nanofabrication, and surface-enhanced spectroscopic techniques, including SEIRA (Surface-Enhanced Infrared Absorption). He leads efforts in developing advanced optical systems using metasurfaces, nanoantennas, and functional materials for applications in sensing, holography, and quantum plasmonics. His work bridges nanotechnology and optics, emphasizing reconfigurable devices and ultra-sensitive molecular detection. Recent projects include electrochemically tunable metasurfaces and real-time tracking of electron oscillations in nanodevices. Neubrech’s academic training and employment history are not explicitly detailed in the provided text, but his extensive publication record demonstrates sustained contributions to nanooptics since 2008. His lab specializes in fabrication techniques like hole-mask colloidal nanolithography and femtosecond laser writing, enabling large-area plasmonic substrates. He collaborates on interdisciplinary projects involving materials science, surface chemistry, and biomedical applications, as evidenced by his work on DNA-nanotechnology and polypeptide conformation analysis. Publications highlight his expertise in infrared spectroscopy, plasmonic resonances, and nanostructure characterization, with applications ranging from hydrogen storage to dynamic color displays. His research often involves cutting-edge tools like ultrafast lasers and synchrotron light sources, emphasizing both fundamental physics and applied engineering solutions.

Gerd DuscherView profile

Professor

• Materials Science
• Nanotechnology
• Electronic Materials
• +5 more

Gerd Duscher is a Professor in the Department of Materials Science and Engineering at the University of Tennessee, Knoxville, within the Tickle College of Engineering. He specializes in interface science, atomic resolution microscopy, and computational materials modeling. His research focuses on understanding atomic structures at interfaces and their impact on macroscopic properties, utilizing advanced transmission electron microscopy (TEM) and density functional theory (DFT) simulations. Education: PhD in Materials Science and Engineering, University of Stuttgart (1996) Master's (Diplom) in Physics, University of Regensburg (1990) Research Interests: Includes electrical activity at interfaces, atomic structure calculations, Z-contrast imaging, electron energy-loss spectroscopy (EELS), and the application of machine learning in materials characterization. His work spans semiconductor interfaces, nanomaterial synthesis, and defect engineering. Awards: 2011 Research Fellow Award (UT College of Engineering) 2008 George H. Bessis Outstanding Undergraduate Advisor Award (NCSU) 2004 Nano Technology Industrial Impact Award Grants & Labs: Director of the NSF IUCRC Center for Silicon Wafer Engineering and Defect Science (2006). Active in the Joint Institute of Advanced Materials & Manufacturing and leads TEM facilities at UT. Develops open-source tools like pyTEMlib for TEM data analysis and Jupyter notebooks for teaching computational materials science.

Takeshi EgamiView profile

Professor

• Neutron and X-ray Scattering
• Metallic Glasses
• Condensed Matter Physics
• +3 more

Takeshi Egami is a UT-ORNL Distinguished Scientist/Professor in the Department of Materials Science and Engineering at the University of Tennessee, Knoxville, within the Tickle College of Engineering. He specializes in neutron and x-ray scattering, metallic glasses, and superconducting electronic oxides. Egami holds a PhD from the University of Pennsylvania (1971) and a Bachelor’s degree from the University of Tokyo (1968). He served as Chair of the Department of Materials Science and Engineering at UPenn from 1997–2002 and directed the UT-ORNL Joint Institute for Neutron Sciences (2008–2015). His research focuses on structural analysis of complex materials, medium-range order in liquids, and the dynamics of amorphous solids. His awards include the 2010 J. D. Hanawalt Award, Senior Researcher Prize (2006), and Bertram Eugene Warren Diffraction Physics Award (2003). Egami has authored over 550 publications and serves on editorial boards for journals like Advances in Physics and Physical Review Letters . His work bridges experimental scattering techniques with theoretical models to understand material behavior at atomic scales, with applications to energy storage, superconductivity, and advanced alloy design.

Katharine PageView profile

Professor

• Materials Science
• Neutron Scattering
• X-ray Characterization
• +4 more

Professor Katharine Page is a faculty member in the Department of Materials Science and Engineering at the University of Tennessee, Knoxville, with a joint appointment at Oak Ridge National Laboratory's Neutron Scattering Division. Her research focuses on uncovering new insights into complex functional materials through structural characterization using neutron and X-ray scattering. PhD in Chemistry, University of California, Santa Barbara Her work spans the study of ferroelectric oxides , energy conversion materials , and nanoscale catalysts , with a strong emphasis on understanding local atomic structures and their impact on material properties. She has secured prestigious awards, including the 2019 Presidential Early Career Award and the 2015 DOE Early Career Research Program Award . Recent publications highlight her contributions to high-entropy materials , triple-conducting oxides , and advanced catalyst design . Her research group actively mentors students like Alex Carter and Sreya Paladugu , with projects involving material synthesis, neutron scattering analysis, and energy applications. 2019 Presidential Early Career Award for Scientists and Engineers 2018 Neutron Scattering Society of America Distinguished Service Award 2015 DOE Office of Science Early Career Research Program Award 2009-2010 LANL Director’s Postdoctoral Fellowship Her group also engages in outreach initiatives , such as virtual workshops for middle school girls, and collaborates with programs like TechGirlz and the University of Tennessee's Division of Diversity and Engagement.

Theo SiegristView profile

Professor

• Organic Semiconductors
• Structural Analysis of Nanoscale Materials
• Structure-Property Relationships in Crystalline Materials
• +5 more

Theo Siegrist is a Professor of Chemical & Biomedical Engineering and Materials Science & Engineering at the FAMU-FSU College of Engineering. He holds a joint appointment with the National High Magnetic Field Laboratory (Condensed Matter Science) and serves on the Department Graduate Committee. His research focuses on structural analysis of nanoscale materials, crystal growth, and advanced material characterization using techniques like X-ray diffraction. He earned his Ph.D. in Solid State Physics from ETH Zurich and has held roles at Bell Laboratories and Lund University. Research Interests: Organic semiconductors Crystal growth mechanisms Structure-property relationships in crystalline materials Advanced magnetic materials Key Achievements: Fellow of the American Physical Society (2006) Humboldt Research Fellow (2008) Over 150 peer-reviewed publications Current Projects: Exploring magnetophoresis dynamics in porous media, optimizing thermoelectric properties of heavy-fermion compounds, and developing novel perovskite-based optoelectronic materials.

• Theoretical Condensed Matter Physics
• Quantum Mechanics
• Machine Learning in Materials Science
• +3 more

Alexandre Tkatchenko is a Full Professor of Theoretical Condensed Matter Physics at the University of Luxembourg, leading the Department of Physics and Materials Science and the Theoretical Chemical Physics group. His work integrates quantum mechanics, statistical mechanics, and machine learning to model complex materials, with over 150 peer-reviewed articles (h-index 58). He has held roles including Alexander von Humboldt Fellow at the Max Planck Institute (2008–2016) and has secured five ERC grants, including Advanced and Proof of Concept awards. Education: Bachelor in Computer Science and PhD in Physical Chemistry from Universidad Autónoma Metropolitana, Mexico City. Research focuses on quantum mechanical methods for molecular interactions, machine learning force fields, and computational tools like FHI-aims and libMBD. Key contributions include non-covalent interaction modeling, van der Waals forces, and AI-driven drug design. Awards include the 2020 Dirac Medal and APS Fellowship (2019). Grants include ERC Starting (2011), Consolidator (2017), and Advanced (2022) grants. His labs develop software for electronic structure calculations and explore materials for energy and drug discovery. Recent work addresses lithium diffusion in solid electrolytes and AI explainability in ADMET modeling.

Marivi Fernandez-SerraView profile

Professor

• Computational Condensed Matter Physics
• Atomic and Electronic Dynamics
• Liquid Water Simulation
• +3 more

Marivi Fernandez-Serra is a Professor of Physics at Stony Brook University's College of Arts and Sciences, Department of Physics and Astronomy. She holds a PhD from the University of Cambridge (2005) and conducted postdoctoral research at CECAM in Lyon, France. Her research focuses on computational condensed matter physics, with expertise in atomic and electronic dynamics of materials, particularly liquid water and electrochemical interfaces. She develops machine learning-enhanced density functional theory (DFT) methods and explores dark matter detection mechanisms. She is an APS Fellow (2021) and serves as Secretary of the APS Division of Computational Physics. Education: PhD in Physics, University of Cambridge (2005) Postdoctoral Fellowship, CECAM (Lyon, France) Research Interests: Machine learning optimization of exchange-correlation functionals Electrochemical interface simulations Dark matter detection via electronic structure methods Nanoconfined water dynamics Ionic interactions in solvents Awards: American Physical Society Fellow (2021) Advising & Collaborations: Supervises a dynamic research group including graduate students (e.g., Alec Wills, Anthony Mannino) and undergraduate researchers. Collaborates with high-energy theorists on dark matter projects and experimentalists on electrochemical interfaces. Her group's work spans computational materials science and interdisciplinary physics. Labs/Teams: Leads the Fernandez-Serra Research Group at Stony Brook, focusing on computational methods for complex materials and fundamental physics problems.

Douglas L. IrvingView profile

Professor

• Materials Science
• Quantum Computing
• Computational Physics
• +3 more

Professor Douglas L. Irving is the Director of Graduate Programs and Alumni Distinguished Undergraduate Professor at North Carolina State University's Department of Materials Science and Engineering (College of Engineering). He holds roles as a University Faculty Scholar and Editorial Board member of Computational Materials Science . His academic journey includes a B.Sc. in Physics from Furman University (1997) and a Ph.D. in Materials Engineering from the University of Florida (2004), followed by postdoctoral research at NC State before joining the faculty in 2008. Irving’s research focuses on predicting electrical/optical properties of wide bandgap semiconductors and dielectrics for applications in power electronics, quantum technologies, and light emitters. His group pioneered methods like point defect informatics, equilibrium simulations, and AI-driven inverse design. Key techniques include first principles modeling, defect chemistry analysis, and collaboration with experimental teams. His publications emphasize defect-driven phenomena in materials like ZnSe, BaTiO3, and high-entropy alloys. Recent work explores AI integration for materials discovery and oxygen vacancy effects in oxides. Irving is a recipient of the NSF CAREER Award, UF's Outstanding Young Alumni distinction, and NC State's Faculty Scholar title. He is also a decorated educator, recognized for teaching excellence. Irving leads the Irving Group, which bridges theoretical predictions with experimental validation. Ongoing projects include modeling defect spin states, semiconductor surface reconstructions, and high-entropy alloy design. Collaborations span across universities and industries to advance computational materials science.