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Shuai ZhigangView profile

Professor

• Theoretical Chemistry
• Materials Science
• Organic Semiconductors
• +5 more

Prof. Shuai Zhigang is a leading academic in theoretical and computational chemistry, holding dual professorships at Tsinghua University and The Chinese University of Hong Kong, Shenzhen. His expertise spans optoelectronic materials, excited-state dynamics, and organic semiconductors. He has held prestigious positions such as Changjiang Scholar Chair Professor and is a Fellow of the Royal Society of Chemistry and Foreign Member of the Academy of Europe. Education: BS in Physics, Zhongshan University (1983) MS in Solid State Physics, Wuhan University & Jinan University (1986) PhD in Theoretical Physics, Fudan University (1989) Research Focus: Excited states decay theory, organic light-emitting diodes (OLEDs), charge/heat transport in organic semiconductors, photovoltaics, and thermoelectrics. His work integrates quantum chemistry and first-principles methods to predict optoelectronic properties of materials. Publications: Over 300 publications, including seminal work on graphene electronic properties, PEDOT thermoelectricity, and aggregation-induced emission phenomena. His research bridges theoretical insights with practical applications in organic electronics. Awards: 2004: Hundred-Talent Program Top 20%, CAS 2004: Outstanding Young Investigator Award, NSFC 2008: Changjiang Scholar Chair Professor 2009: Royal Society of Chemistry Fellowship 2011: Foreign Member, Academy of Europe Grants & Leadership: Led major projects on quantum chemistry methods and served on editorial boards of Acta Chimica Sinica , Journal of Materials Chemistry C , and others. Active in international organizations like IUPAC and WATOC. Labs & Teams: Leads the Shuai Group, focusing on computational studies of organic optoelectronics. Collaborates globally on conferences like the International Congress of Quantum Chemistry.

Congyan ZhangView profile

Researcher

• High-Entropy Alloys
• High Performance Computing
• Ab Initio Molecular Dynamics
• +4 more

Dr. Congyan Zhang is a Researcher in the Department of Computer Science at Southern University and A&M College. His work focuses on computational materials science, high-entropy alloys, and advanced material characterization techniques. He holds a PhD in Physics & Astronomy from the University of Louisville (2018) and has conducted postdoctoral research at Southern University since 2019. Education: Ph.D. in Physics & Astronomy, University of Louisville (2018) M.S. in Physics & Astronomy, University of Louisville (2015) M.S. in Condensed Matter Physics, Shanghai University (2013) B.S. in Condensed Matter Physics, Northern University of China (2010) Research interests include: Design and validation of refractory multicomponent alloys Development of high-performance computation algorithms Ab initio molecular dynamics simulations High-temperature superconductor synthesis High entropy alloy property studies High-pressure synchrotron radiation XRD analysis His publications (2017–2021) emphasize computational modeling of novel materials, machine learning for alloy design, and experimental validation of mechanical/thermal properties. Current work integrates high-pressure studies with advanced characterization techniques to understand material behavior under extreme conditions. Dr. Zhang collaborates with the High Performance Computing Lab and the LONI Institute, contributing to interdisciplinary materials research. His research has implications for next-generation energy storage systems, aerospace materials, and advanced semiconductor technologies.

• Computational Materials Science
• Nanomaterials
• Nanotechnology
• +3 more

Alper Buldum is a Professor in the Department of Mechanical Engineering at the University of Akron's College of Engineering and Polymer Science. He joined the university in 2001 after completing his BS, MS, and PhD in Physics at Bilkent University, Turkey, followed by postdoctoral research at the North Carolina Center for Nanoscale Materials. He has held visiting scientist roles at IBM Almaden Research Laboratories and Harvard University's Department of Chemistry and Biochemistry. His research focuses on computational materials science, nanomaterials properties, and energy storage applications, supported by NSF and NIH grants. With over 50 publications and an h-index of 23, his work has been highlighted in talks by Nobel laureate Richard Smalley. Education : BS, MS, and PhD in Physics, Bilkent University, Turkey (1993-1998) Postdoctoral Research Associate and Research Assistant Professor, University of North Carolina at Chapel Hill (2001) Research Interests : Dr. Buldum investigates the mechanical, electronic, and transport properties of nanomaterials, including graphene, carbon nanotubes, and nanocomposites. His work addresses nanotribology, energy storage systems (e.g., lithium batteries), and molecular modeling of argyrodite electrolytes. He employs computational methods like first-principles calculations and molecular dynamics simulations to explore these phenomena. Grants & Contributions : His research has been funded by NSF and NIH grants. His studies on graphene-lithium interactions and nanotube heterostructures have advanced understanding of energy storage mechanisms. Collaborations with industry and academia (e.g., IBM, Harvard) enhance his experimental validation capabilities. Labs & Teams : While no specific lab name is mentioned, his work aligns with nanotechnology and materials science groups at the University of Akron. His interdisciplinary approach bridges physics, chemistry, and engineering disciplines.

Peihong ZhangView profile

Professor

• Condensed Matter Theory
• Ab Initio Calculations
• Materials Design
• +7 more

Peihong Zhang is a Professor in the Department of Physics at the University at Buffalo, SUNY. He holds a PhD in Condensed Matter Physics from Pennsylvania State University (2001) and has held academic positions since 2005, advancing from Assistant Professor (2005-2011) to Associate Professor (2011-2016) before becoming a full Professor in 2016. His research focuses on computational materials design, ab initio electronic structure calculations, and the study of nanostructured materials. Key areas include quasiparticle properties, excitonic effects, and phase transitions in 2D materials. He has contributed to the development of efficient GW methods for large-scale simulations and has explored applications in energy materials, optoelectronics, and defect physics. Education : B.S., Physics, Xiamen University, China (1993) M.S., Atomic & Molecular Physics, Institute of Physics, Chinese Academy of Sciences (1996) Ph.D., Condensed Matter Physics, Pennsylvania State University (2001) Ph.D. minor, High-Performance Computing, Penn State (2001) Research Interests : Zhang’s work integrates theoretical and computational methods to predict and design novel materials. His team investigates electronic and structural properties using advanced techniques like GW approximations and LSDA+U methods, with applications to semiconductors, MXenes, and layered materials. Recent studies highlight excitonic effects in monolayers (e.g., C₃N and C₃B), strain-induced phase transitions in SnSe, and machine-learning approaches to materials discovery. His research emphasizes bridging fundamental theory with practical applications in energy and optoelectronics. Awards & Honors : NSF CAREER Award (2010) American Chemical Society Doctoral New Investigator Award (2009) Xerox Award for Outstanding PhD Thesis in Materials (2001) Grants & Collaborations : Zhang has received funding from NSF, DOE, and the Petroleum Research Fund. His collaborations include projects on materials informatics, thermoelectric materials, and defect engineering. His lab actively contributes to open-source computational tools for electronic structure analysis. Labs & Teams : Zhang leads a research group focused on computational materials science. His team’s work is housed in the Department of Physics at UB, with affiliations to the RENEW Institute and the Center for Materials Informatics.

• Condensed Matter Physics
• Quantum Mechanics
• Strongly Correlated Electrons
• +7 more

Gayanath W Fernando is a Professor in the Department of Physics at the University of Connecticut since 1991. He holds a Ph.D. in Physics from Cornell University (1985) and has prior experience as a Scientist at Brookhaven National Laboratory (1987-1991) and a Postdoctoral Fellow at West Virginia University (1984-1986). His research focuses on understanding electronic, magnetic, and structural properties of condensed matter systems using first-principles and computational methods. Key areas include strongly correlated electrons, high-temperature superconductivity, topological materials, and symmetry-breaking mechanisms. Recent work involves Floquet systems, organic materials, and perovskites. He has authored a book on Metallic Multilayers and their Applications (Elsevier, 2008) and is developing a new book on Time Dependent Single and Many Electron Systems (World Scientific, upcoming). His publications explore topics such as magnetic frustration in TiF3, electronic structure of rare-earth chromites, and Floquet engineering in driven systems. His work combines exact diagonalization with statistical mechanics to study phase diagrams and pseudogap phenomena in materials like high-temperature superconductors. Dr. Fernando's research has been supported by grants and collaborations with institutions like Brookhaven National Lab and PSI. He advises on computational and experimental projects but no specific advisees are listed. His lab focuses on theoretical and computational condensed matter physics with applications in nanomaterials and quantum systems.

• Tribology
• Lubrication Science
• Ball Bearing Dynamics
• +3 more

Jude A. Osara is an Assistant Professor specializing in Surface Technology and Tribology, focusing on lubrication science and tribological systems. His research emphasizes grease properties, film thickness in ball bearings, and thermodynamic modeling of lubricants. He has contributed to 23 peer-reviewed publications and holds an h-index of 8 with 226 citations. Key research interests include lubricating grease behavior under various operational conditions, film thickness analysis in bearings, and thermodynamic characterization of materials. Notable studies involve experimental investigations of thickener effects on film thickness, grease filling impacts on bearing performance, and development of master curves for film thickness prediction. He actively participates in academic activities, including editorial roles for Applied Mechanics (2022-2025) and organizing the 19th U.S. National Congress on Theoretical and Applied Mechanics (2022). His work has been highlighted in media for innovations in maintenance optimization through thermodynamics-based methods. Collaborations include co-authorship with researchers such as Prof. P.M. Lugt and international teams. His research spans experimental, computational, and theoretical approaches to advance tribology and mechanical engineering solutions.

Jonathan E. SpanierView profile

Professor

• Materials Science
• Ferroelectric and Multiferroic Materials
• Light-Matter Interactions
• +13 more

Jonathan E. Spanier is the Hess Family Endowed Chair Professor and Department Head of Mechanical Engineering and Mechanics at Drexel University’s College of Engineering. He also holds professorial appointments in Materials Science and Engineering and courtesy positions in Electrical Engineering and Physics. His research is centered at the intersection of materials science, condensed matter physics, and device engineering, focusing on advanced functional materials. Education: PhD, Applied Physics, Columbia University, 2001 MPhil, Applied Physics, Columbia University, 1999 MS, Engineering, Acoustics, Catholic University of America, 1994 BA, Physics & Music, Drew University, 1990 Spanier’s research interests span ferroelectric and multiferroic materials , light-matter interactions , inelastic light scattering , thin-film growth , and energy-efficient sensors and devices . His work integrates experimental and theoretical approaches to explore the physical, electronic, and dielectric properties of nanoscale and bulk materials, with applications in energy storage, information technology, and power systems. His recent publications (2023–2025) reveal a strong focus on antiferroelectric relaxors , epitaxial ferroelectric thin films (e.g., ScAlN) , domain wall engineering , and photovoltaic phenomena in ferroelectric insulators . These works demonstrate leadership in manipulating phase stability, electromechanical response, and carrier dynamics in complex oxides and nanostructures. Scientific Awards and Distinctions: Fellow, American Association for the Advancement of Science (AAAS), 2025 Fellow, American Physical Society (APS), 2016 US Presidential Early Career Award for Scientists and Engineers (PECASE), 2006 National Academy of Engineering, Frontiers of Engineering, 2014 College of Engineering Outstanding Mid-Career Research Award, 2017 US Army Research Office Young Investigator Award, 2004 Spanier has led significant institutional initiatives, including serving as Associate Dean and Director of Centralized Research Facilities. He advises a large group of researchers and students, many of whom are co-authors on his publications. His lab, the Mesoscale Materials Laboratory , focuses on probing nanoscale phenomena through advanced spectroscopic and materials synthesis techniques. He has secured major grants from agencies including the Office of Naval Research and the National Science Foundation, supporting his interdisciplinary research in materials innovation.

Zeila ZanolliView profile

Professor

• Quantum Materials
• Condensed Matter Physics
• Density Functional Theory
• +7 more

Dr. Zeila Zanolli is a Full Professor of 'Theory and Simulation of Quantum Materials' at Utrecht University's Chemistry Department and the Debye Institute for Nanomaterials Science. Her research focuses on first-principles modelling of quantum materials, topological matter, superconductivity, and spintronics. She specializes in Density Functional Theory (DFT), many-body techniques, and quantum transport simulations. Key affiliations include the Condensed Matter and Interfaces group (Ornstein Laboratory), European Theoretical Spectroscopy Facility (Deputy Chair), and advisory boards for Science4Sustainability and the Dutch Chemistry Council. She is a Fellow of the Young Academy of Europe (2018–24). Research interests span topological insulators, 2D materials (e.g., graphene, TMDs), nanomaterials, and quantum transport phenomena. Her work integrates computational methods like GW/Bethe-Salpeter Equation for excitonic physics and Non-Equilibrium Green’s Function techniques for time-dependent simulations. Notable contributions include studies on heterostructures, twisted moiré materials, and gas sensing with carbon nanotubes. She leads interdisciplinary projects at the interface of theoretical physics, chemistry, and materials science.

Krzysztof ParlinskiView profile

Professor

• Crystallography
• Lattice Dynamics
• Phase Transitions
• +7 more

Prof. Krzysztof Parlinski is a distinguished physicist at the Institute of Nuclear Physics, Polish Academy of Sciences , renowned for pioneering ab initio studies of crystal lattice dynamics , phase transitions , and phonon dispersion . His work spans materials like ZrO2 , GaN , LiNbO3 , and NiTi , with applications in optoelectronics , solar cells , and magnetite . He developed the PHONON software, a critical tool for calculating phonon density of states and vibrational properties . His research explores topological defects in incommensurate phases , domain structures in ferroelastics , and neutron scattering in crystalline materials . He has published extensively on quasicrystals , molecular crystals , and high-Tc superconductors , often using group theory to analyze structural phase transitions . His 15 most recent articles focus on nanostructured materials , spin-phonon coupling , and anharmonic lattice dynamics , with applications in electronics and energy systems . Scientific Awards : Maria Sklodowska-Curie Award (2005) for contributions to ab initio phonon calculations and solid-state physics . His PHONON software, described in publications and conference proceedings, enables phonon dispersion analysis for systems from bulk crystals to supercells , validated against neutron scattering and Raman data . Collaborations include work on Fe monolayers , quasi-1D systems , and high-pressure materials .

• Mechanics of Materials
• Phase Transformations
• High-Pressure Physics
• +6 more

Valery I. Levitas is the Anson Marston Distinguished Professor in Engineering and Murray Harpole Chair at Iowa State University (ISU), with appointments in Aerospace Engineering, Mechanical Engineering, and Materials Science and Engineering. He is also a Faculty Scientist at Ames National Laboratory. A Fellow of ASME and IAAM, his work bridges mechanics, physics, and material science, focusing on phase transformations, high-pressure mechanochemistry, and multiscale modeling. Education: Dr.-Eng. habil (Continuum Mechanics, University of Hannover, 1995); Sci. Dr. (Continuum Mechanics, Institute for Electronic Machine-building, 1988); PhD (Materials Science, Institute for Superhard Materials, 1981); MS (Mechanical Engineering, Kiev Polytechnic Institute, 1978). His research interests include high-pressure phase transformations under severe plastic deformation, virtual melting as a mechanism for stress relaxation, and phase field approaches to modeling dislocations, fracture, and coupled mechanochemical phenomena. He pioneered theoretical high-pressure mechanochemistry and discovered novel effects like pressure self-focusing and rotational plastic instability for superhard material synthesis. The 15 most recent articles analyze topics such as stress/strain-induced phase changes in silicon and zirconium, deep-focus earthquake mechanisms, and multiscale simulations of nanograin materials. These works emphasize high-pressure physics , nanomechanics , and computational material science using phase field, molecular dynamics, and DFT methods. Scientific awards include the 2023 European Academy of Sciences and Arts election, 2023 IAAM Fellowship, 2017 Khan International Medal for plasticity contributions, and 2007 ASME Fellowship. He has secured $14.9M in grants (including 24 federal awards) for projects on high-pressure material behavior, phase transformations, and synchrotron experiments. His lab at Iowa State collaborates with leading institutions and has produced 15+ PhD/postdoc alumni, including Mahdi Javanbakht (Isfahan University), Hao Chen (East China University), and Krishan Kumar Pandey (Bhabha Atomic Research Center). Research integrates atomistic to macroscale modeling with experimental validation via rotational diamond anvil cells.

• Theoretical Chemistry
• Materials Science
• Condensed Matter Physics
• +4 more

François Mairesse is a researcher at the Unit of Theoretical and Structural Physico-Chemistry within the Namur Institute of Structured Matter at the University of Namur. His research focuses on the quantum chemical investigation of organic and organometallic crystalline solid states, particularly materials with electronic, optical, and electro-optical properties. Research Output: 9 total publications, including recent work on second-harmonic generation in cellulose nanocrystals and mixed proton-electron conductivity in metal-organic frameworks. Projects: Leading the 2020–2026 project 'Quantum Chemical Investigations of the Organic and Organometallic Crystalline Solid State' as Principal Investigator. Collaborations: Active in international collaborations, with recent activities including presentations at the NISM Annual Meeting 2024 and the Molecular Response Properties Summer School 2023. His work bridges theoretical chemistry, materials science, and nonlinear optics, with emphasis on first-principles calculations and crystal engineering.

• Computational Materials Science
• First-Principles Calculations
• Anharmonicity in Solids
• +7 more

Johan Klarbring is a researcher in the Department of Physics, Chemistry and Biology at Linköping University, within the Faculty of Science & Engineering. His work is centered on theoretical and computational materials science, particularly focusing on complex atomic dynamics in functional materials. His research interests include: Anharmonicity in crystalline solids Phase transformations in perovskites Ion conduction in solid electrolytes Thermochromic and optoelectronic properties of lead-free perovskites Machine learning force fields for molecular dynamics First-principles modeling of dynamically disordered systems His recent publications (2022–2024) reveal a strong focus on halide perovskites and double perovskites, examining phenomena such as thermochromism, antiferromagnetic coupling, and fast ion conduction. He employs advanced computational techniques, including machine learning-accelerated molecular dynamics and ab initio methods, to uncover atomic-scale mechanisms behind macroscopic material properties. His work bridges fundamental physics with applications in energy materials, solid-state batteries, and optoelectronics. Notable scientific contributions include: Development of models for Na vacancy-driven phase stabilization in sodium ion conductors Elucidation of electron-phonon coupling as the origin of thermochromism in Cs2NaFeCl6 Analysis of diverging anharmonic behaviors in lead-based vs. lead-free perovskites Application of the TDEP method to study temperature-dependent effective potentials Investigation of ionic conductivity in doped ceria using nonequilibrium molecular dynamics Klarbring completed his doctoral thesis in 2020 titled A First-Principles Study of Highly Anharmonic and Dynamically Disordered Solids , which laid the foundation for his current research. He has collaborated with prominent researchers and institutions, and his work is supported by major funding agencies such as the Swedish Research Council, Knut and Alice Wallenberg Foundation, and the European Research Council. He is actively involved in developing and applying cutting-edge computational methodologies to address challenges in materials science. He is affiliated with the Theoretical Physics division at Linköping University and contributes to open-source scientific software development, as evidenced by his involvement in the TDEP package. There is no mention of advising students or teaching responsibilities in the provided text.

Peter HaynesView profile

Professor

• Condensed Matter Physics
• Quantum Engineering
• Nanotechnology
• +3 more

Professor Peter Haynes is the Vice-Provost (Education and Student Experience) at Imperial College London, holding a joint academic appointment between the Departments of Materials and Physics. He is associated with the Thomas Young Centre and leads research in developing and applying linear-scaling quantum-mechanical simulation methods, notably through his role as an author of the ONETEP code. His work focuses on materials science, nanotechnology, and quantum computing, with applications in biological systems and energy technologies. He has held prestigious fellowships, including the Royal Society University Research Fellowship (2005–2013), and was awarded the Maxwell Medal and Prize for Computational Physics (2010) and elected to the Royal Academy of Engineering (2021). Dr. Haynes' educational background includes a doctorate from the Cavendish Laboratory, Cambridge, and postdoctoral fellowships at Magdalene and Sidney Sussex Colleges. His research affiliations span the Condensed Matter Theory Group, Energy Futures Lab, Institute for Molecular Science and Engineering, and the Quantum Engineering, Science and Technology initiative at Imperial. His research interests recently expanded into quantum computing applications, collaborating with the Imperial Centre for Quantum Engineering. Key publications include advancements in linear-scaling DFT, nanomaterial simulations under pressure, and semiconductor nanorod polarity studies. His work bridges theoretical physics with practical engineering solutions, emphasizing computational efficiency and scalability. Key Honors: Maxwell Medal & Prize (2010), Royal Academy of Engineering Fellowship (2021) Labs/Initiatives: Thomas Young Centre, Imperial Quantum Engineering Programme, ONETEP Development Team Grants & Funding: Not explicitly listed, but implied via his leadership roles and collaborative projects

• Chemical Sciences
• Density Functional Theory (DFT)
• Crystallography
• +6 more

Dominik Kurzydłowski is a Professor at the School of Exact Sciences within the Faculty of Mathematics and Natural Sciences at the John Paul II Catholic University of Lublin. His research focuses on high-pressure chemistry, materials science, and computational methods, particularly using density functional theory (DFT). He investigates structural phase transitions, magnetic properties, and electronic behaviors of materials under extreme conditions. Key research interests include: crystallography of inorganic compounds, magnetic materials (e.g., fluorides of silver and copper), phase transitions in molecular crystals, and the design of high-energy-density materials. He also explores spectroscopic techniques like Raman spectroscopy to characterize material behavior under pressure. Dr. Kurzydłowski has published extensively (55+ articles), with a focus on high-pressure phenomena in compounds like NaZnF₃, AgF₂, and bromine. His work bridges theoretical predictions with experimental validation, contributing to advancements in energy storage materials and catalysis. He maintains an active presence in the academic community through collaborations, grants, and mentorship. His ORCID profile (https://orcid.org/0000-0003-2862-0538) and Google Scholar page highlight his contributions to chemistry and materials science.

Alan McGaugheyView profile

Professor

• Mechanical Engineering
• Thermal Transport
• Nanoscale Heat Transfer
• +15 more

Alan McGaughey is a Professor in the Department of Mechanical Engineering at Carnegie Mellon University's College of Engineering. He leads the Nanoscale Transport Phenomena Laboratory, where his research bridges mechanical engineering, materials science, physics, and chemistry to study atomic-level transport of mass, momentum, and energy. His work emphasizes phonon, photon, electron, and fluid particle dynamics using advanced simulation techniques. Bachelor of Engineering, McMaster University (1998) Master of Applied Science, University of Toronto (2000) Ph.D., University of Michigan (2004) Post-doctoral training, University of Florida Alan McGaughey's research interests center on nanoscale thermal transport , with applications in energy technologies , materials for energy efficiency , and multiscale modeling . His lab develops molecular- and meso-scale simulation methods, including molecular dynamics, lattice dynamics, density functional theory, and Boltzmann transport equation modeling. Key research areas include thermal transport in nanostructures and interfaces, hybrid organic-inorganic materials, electrocaloric cooling, and liquid-vapor phase change. The team also applies machine learning to accelerate materials discovery and property prediction. The recent publications (2023–2025) reflect a strong focus on thermal conductivity prediction in diverse systems—from polymers and 2D materials to disordered crystals and thin films. The work integrates first-principles simulations , uncertainty quantification , and machine learning to uncover fundamental mechanisms of phonon transport and interfacial heat transfer. A recurring theme is the role of structural disorder —static, dynamic, or rotational—in modulating thermal properties. Air Force Office of Scientific Research Young Investigator Program (2009) Benjamin Richard Teare Teaching Award (2014) National Academy of Engineering’s Frontiers of Engineering Education Symposium (2015) Professor of the Year by MechE seniors (2012, 2015, 2017) 2019 & 2024 College of Engineering Faculty Awards 2021 Viskanta Fellowship, Purdue University McGaughey has advised numerous Ph.D. and Master’s students, many of whom have gone on to impactful research careers. His group has secured funding from agencies such as the Department of Defense and the Department of Energy, including Scott Institute seed grants for energy research. He collaborates extensively with experimentalists, including Jonathan Malen, Reeja Jayan, Chris Wilmer, and others, ensuring strong theory-experiment integration. He is also involved in educational innovation and was named faculty chair-elect for the College of Engineering. The Nanoscale Transport Phenomena Laboratory is a vibrant research group that combines computational modeling with interdisciplinary collaboration to advance fundamental understanding and enable next-generation thermal materials and devices.