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Irene AriasView profile

Professor

• Modeling and simulation of active materials
• Fracture mechanics in electromechanical materials
• Phase-field models of fracture
• +3 more

Irene Arias is a Professor at the Universitat Politècnica de Catalunya (UPC) and an ICREA Academia Awardee. She holds a PhD in Mechanical Engineering from Northwestern University (2003) and a BS/MS in Civil Engineering from UPC. Her postdoctoral research at Caltech focused on computational solid mechanics under Prof. Michael Ortiz. Her research interests revolve around modeling and simulation of active materials, particularly flexoelectricity in solids. She investigates fracture mechanics in electromechanical systems, phase-field models of fracture, and ferroelectric materials. Recent work emphasizes flexoelectric effects in nanoscale materials and their applications in electromechanical transduction. Publications span computational mechanics, metamaterials, and nanotechnology. Notable contributions include modeling surface effects in flexoelectric materials and developing topology optimization frameworks for apparent piezoelectricity. She also leads the Spanish Association of Numerical Methods in Engineering (SENI-CIMNE).

• Condensed Matter Physics
• Molecular Dynamics
• Molten Salts
• +5 more

Joaquim Trullàs Simó is a Professor in the Department of Physics at the Polytechnic University of Catalonia (UPC), affiliated with the Barcelona School of Architecture (ETSAB). With over 100 research activities spanning more than three decades, he has established himself as a leading researcher in condensed matter physics and molecular simulation, maintaining active research output through 2022. His research focuses on condensed matter physics , particularly the structural and dynamic properties of molten salts and ionic liquids. Trullàs employs molecular dynamics simulations to investigate polarization effects, transport properties, and structural characteristics of various condensed systems. His work bridges theoretical physics with practical applications in materials science, with particular expertise in polarizable ion models for ionic systems. Trullàs has published extensively in top physics journals including the Journal of Chemical Physics and Physical Review B. His research demonstrates a consistent focus on understanding fundamental properties of molten salts through computational approaches, with recent work emphasizing polarizable ion models and their applications to silver and copper halides. He has supervised multiple doctoral students, including Bitrián, V., and has secured 20 competitive research projects funded by Spanish national programs and the Catalan government. His collaborative network spans across Spain with 34 collaborations with Alcaraz Sendra, Olga, 30 with Giro Roca, Antoni, and significant work with Bitrian Varea, Vicente. Trullàs is a key member of the CCQM (Condensed, Complex and Quantum Matter Group) at UPC, where he contributes to advancing computational methods in condensed matter physics. His work continues to influence the field of molecular simulation of ionic systems with applications in battery materials and ionic conductors.

Jian Xiang LianView profile

Researcher

• Electrochemical Energy Storage
• Solid-State Materials
• Graphene Functionalization
• +6 more

Dr. Jian Xiang Lian is a computational researcher specializing in solid-state materials for energy applications. His career spans multiple institutions, including the University of Mons (UMONS) where he completed his PhD (2013-2017) under Prof. Yoann Olivier and Prof. David Beljonne. He continued postdoctoral work at UMONS (2017), CIC energiGUNE (2018-2021), and now contributes to clean energy research at the University of Calgary (since 2021). University of Mons (PhD, Postdoc) CIC energiGUNE (Postdoc) University of Calgary (Researcher) Research Focus: Atomistic and quantum simulations using Density Functional Theory (DFT) and Molecular Dynamics (MD) for energy storage systems, including: Graphene functionalization for charge transport modulation Room-temperature ionic liquids (RTILs) at graphene interfaces Oxygen and ionic diffusion in layered/mixed transition metal oxides Metal-organic frameworks (MOFs) for CO2 capture Machine learning applications in materials discovery Scientific Contributions: Jian Xiang Lian's work explores fundamental mechanisms in electrochemical systems, advancing sodium-ion batteries, lithium metal batteries, and CO2 reduction technologies. Key findings include Ti-doping effects on Na-ion mobility, oxygen vacancy dynamics in spinels, and electrolyte stability engineering. 2018: Oxygen vacancies in Co3-xMnxO4 spinels 2020: Nitridophosphates for high-voltage cathodes 2021: Perfluoropolyether electrolytes for lithium metal interfaces

Mehmet Z. BaykaraView profile

Associate Professor

• Nanomechanics
• Nanotribology
• Scanning Probe Microscopy
• +3 more

Mehmet Z. Baykara is an Associate Professor in the Department of Mechanical Engineering at the University of California, Merced School of Engineering. His research focuses on Nanomechanics, Nanotribology, Scanning Probe Microscopy, and Surface Science , with an emphasis on atomic-scale electronics and quantum materials. Ph.D., 2012 – Yale University (Mechanical Engineering and Materials Science) B.S., 2006 – Boğaziçi University, Turkey (Mechanical Engineering) Baykara Lab explores frontier topics such as superlubric sliding , electronic landscapes of quantum materials , and atomic-scale manipulation using advanced atomic force microscopy (AFM) techniques. His work spans both experimental and computational approaches, addressing challenges in material interfaces, friction dynamics, and electronic properties under ambient conditions. Recent research trends highlight MXenes , 2D materials , and high-speed nanotribology , with applications in quantum electronics and low-friction systems. The lab's publications emphasize structural lubricity mechanisms , surface engineering , and nanoisland manipulation , often through collaborations with groups like Martini Lab and Goknur Buke's team.

Wei YangView profile

Professor

• Computational Chemistry
• Biophysics
• Structural Biology
• +7 more

Dr. Wei Yang is a Professor and Chair at Florida State University, where he leads research in computational biophysics. He earned his Ph.D. from the State University of New York at Stony Brook in 2001. His laboratory develops advanced atomistic simulation techniques to study complex biomolecular systems, with interdisciplinary applications spanning biochemistry, materials science, and biophysics. Research Focus: Dr. Yang's work centers on three pillars: First-principles protein/ligand design using quantum mechanical approaches Multi-scale simulation of biochemical events (DNA repair, enzyme kinetics, biomolecular recognition) Development of efficient computational methods including QM/MM, free energy sampling, and conformational analysis His recent publications demonstrate strong emphasis on methodological innovations in molecular dynamics (e.g., free energy surface construction, polarizable force fields) with applications to protein dynamics, membrane transport, and catalytic mechanisms. Work frequently integrates machine learning resampling techniques and experimental validation. Dr. Yang directs an active computational research group (Wei Yang Lab) focused on pushing boundaries in biomolecular simulation. While no specific awards or grants are detailed in available sources, his scholarly output reflects sustained contributions to computational chemistry methodology.

Haiyuan WangView profile

Researcher

• Two-Dimensional Materials
• Perovskite Solar Cells
• Boron Nitride
• +7 more

Haiyuan Wang is a Researcher at the Department of Energy Conversion and Storage at the Technical University of Denmark (DTU) . Their work focuses on atomic-scale modeling of materials for energy applications, particularly perovskite solar cells and quantum emitters in 2D materials. Research Interests Research spans Perovskite solar cell stability and defect passivation Quantum emitter engineering in 2D materials Machine learning for materials discovery Strain engineering in oxide membranes Electronic and vibronic coupling at interfaces Recent Publications Key contributions include 2025: Defect passivation in perovskite photovoltaics 2025: Room-temperature quantum emitters in α-MoO₃ 2024: Spatial conformation engineering for stable perovskite cells with methodologies ranging from first-principles simulations to data-driven approaches.

Tao PangView profile

Professor

• Theoretical Physics
• Computational Physics
• Condensed Matter Physics
• +3 more

Dr. Tao Pang is a full-time Professor of Physics at the University of Nevada, Las Vegas . His research focuses on theoretical and computational methods to study novel materials and structures, including cold atoms, supersolids, and highly correlated quantum systems. Email: tao.pang@unlv.edu Phone: (702) 895-4454 Research Interests : Dr. Pang's group develops and applies path-integral and diffusion quantum Monte Carlo methods to investigate quantum many-body effects in cold atoms/molecules, supersolidity, and correlated systems. Their work includes studying Bose-Einstein condensation, quantum fluctuations in solid helium, and structural properties of clusters. Publication Trends : Recent articles span computational physics, quantum mechanics, and materials science, with a focus on Monte Carlo simulations, first-principles calculations, and low-dimensional systems. Key topics include phase transitions in trapped atoms, quantum cluster dynamics, and electronic/structural characterization of materials.

Neil DrummondView profile

Senior Lecturer

• Quantum Monte Carlo
• Two-dimensional materials
• Graphene
• +5 more

Neil Drummond is a Senior Lecturer in the Physics Department at Lancaster University, where he conducts research in computational condensed matter physics. He is affiliated with both the Quantum Technology Centre and the Condensed Matter Theory group, focusing on advanced computational methods for studying quantum systems. Dr. Drummond's research interests center on the development and application of quantum Monte Carlo methods for calculating material properties from first principles. His work spans several key areas including two-dimensional materials (particularly graphene, silicene, and transition metal dichalcogenides), materials at high pressure, and electron(-hole) gases. His computational approach enables precise modeling of quantum effects in condensed matter systems that are challenging to study with conventional methods. Analysis of Dr. Drummond's recent publications reveals a strong focus on quantum Monte Carlo techniques applied to two-dimensional electron systems and novel materials. His work consistently addresses fundamental questions about electron correlation, phase transitions, and quasiparticle properties in low-dimensional systems. The research demonstrates increasing computational sophistication, with recent papers exploring GPU acceleration of quantum Monte Carlo codes and reproducibility of computational methods. Dr. Drummond currently supervises two postgraduate research students, James Doughty and Clio Johnson, guiding them in the development and application of quantum Monte Carlo methods. He serves as Principal Investigator for the PAX-HPC (Particles At eXascale On high Performance Computers) project, funded by the Engineering and Physical Sciences Research Council, which runs from December 2021 to March 2025. This project represents significant research funding supporting advanced computational physics research at Lancaster University. Within the Lancaster University research ecosystem, Dr. Drummond contributes to the Quantum Technology Centre, where his computational expertise complements experimental work on quantum materials and devices. His research forms part of the broader condensed matter physics efforts at the university, which spans both fundamental theoretical investigations and potential applications in next-generation electronic materials.

Oswaldo DieguezView profile

Associate Professor

• Atomistic Simulation of Materials
• Epitaxial Strain Effects
• Magnetoelectric Multiferroics
• +3 more

Prof. Oswaldo Dieguez is an Associate Professor at the Department of Materials Science and Engineering, Iby and Aladar Fleischman Faculty of Engineering, Tel Aviv University. He leads the Atomistic Simulation of Materials Group , focusing on computational studies at the intersection of materials science, physics, and chemistry. His research emphasizes atomistic simulations, epitaxial strain effects, and the design of magnetoelectric multiferroics. Research Areas: Epitaxial strain engineering, magnetoelectric multiferroics, computational materials design, and collaborations with experimentalists on alloys, molecular motors, and clean energy materials. Teaching: Courses in Introduction to Materials Science and Engineering , Physics of Materials , and Atomistic Simulation of Materials . Grants: Supported by the Israel Science Foundation and Tel Aviv University. Scientific Contributions: His work spans first-principles modeling of ferroelectric thin films, strain effects in perovskites, and quantum-mechanical simulations using tools like SIESTA. Recent publications highlight discoveries in ferroelectricity at the nanoscale, magnetic frustration control, and energy storage materials. Students: Mentoring PhD candidates Netanela Cohen, Mariia Mikhailova, and Daniel Potashnikov, alongside MSc student Tatiana Diachenko. Collaborating with experimental teams on metallic alloys, molecular motors, and clean energy materials.

• Condensed Matter Physics
• Materials Science
• Molecular Dynamics
• +6 more

Dr. Alston Misquitta is a Lecturer in Condensed Matter and Materials Physics at the School of Physics and Astronomy, Queen Mary, University of London . His research focuses on intermolecular forces, symmetry-adapted perturbation theory (SAPT), and computational modeling of molecular and solid-state systems. Research Interests Development of ab initio and non-empirical force fields Intermolecular interaction energy decomposition Electronic structure theory applied to molecular and nanoscale systems Crystal structure prediction and validation High-pressure materials science Publication Trends Dr. Misquitta’s publications span computational chemistry, condensed matter physics, and materials science, with a strong emphasis on SAPT-based methods, polarizable force fields, and molecular dynamics simulations for organic and inorganic systems. His work addresses challenges in modeling hydrogen bonding, dispersion interactions, and excited-state phenomena. Contact Information Email: a.j.misquitta@qmul.ac.uk Phone: 020 7882 3427 Room: G Jones 216 Address: 327 Mile End Road, London, E1 4NS

• Condensed Matter Physics
• Nanotechnology
• Electronic Properties of Materials
• +3 more

Dr. Andrés Botello Mendez is an Infrastructure and Application Manager at the Debye Institute for Nanomaterials Science, Utrecht University, affiliated with both Condensed Matter and Interfaces and Materials Chemistry and Catalysis subgroups. His career spans theoretical and experimental research in nanomaterials, with expertise in Condensed Matter Physics and Density Functional Theory . He holds a doctorate in Nanoscience and Nanotechnology from Mexico and previously served as an Assistant Professor at UNAM (2017–2022). His research focuses on electronic properties of two-dimensional materials , quantum transport , and strain effects in nanoscale systems. Recent work includes excitonic responses in heterostructures , edge states in topological materials , and ultrafast electronic dynamics using advanced computational tools like Python and Fortran. From 2025 publications: His team investigated surface-mediated charge carrier dynamics in Bi2Se3 and edge-localized YSR states in CrCl3/NbSe2 heterostructures. Earlier studies (2024–2016) covered twisted dichalcogenide heterostructures , colloidal nanoplatelets , and graphene-based device physics . Scientific recognition includes the Chargé de recherches fellowship (2012) Marcel de Merre prize for Nanotechnologies (2010) He contributes to UN Sustainable Development Goal 9 (Industry Innovation) and SDG 12 (Responsible Consumption) through nanomaterials research.

• Multiscale Modeling
• Machine Learning
• Surface Science
• +4 more

Karsten Reuter is a Director at the Fritz-Haber-Institut der Max-Planck-Gesellschaft in Berlin. His research spans multiple disciplines within computational chemistry and materials science, with a strong focus on heterogeneous catalysis, surface science, and energy conversion processes. With over 32,000 citations and an h-index of 91, he is a highly influential researcher in his field. Dr. Reuter's research interests primarily revolve around multiscale modeling , machine learning applications in materials science , surface science , heterogeneous catalysis , and energy conversion . His work bridges theoretical approaches with practical applications in catalysis and materials design. He has made significant contributions to the development of computational methods for studying surface reactions and catalytic processes at the atomic level. An analysis of his recent publications reveals a strong trend toward integrating machine learning with traditional computational chemistry methods. His work spans from fundamental surface science studies to practical applications in energy conversion and storage. The publications cover diverse subfields including catalysis modeling, quantum chemistry methods, surface adsorption phenomena, and materials informatics. His research increasingly focuses on multiscale approaches that connect atomic-scale simulations with macroscopic phenomena. Dr. Reuter has received numerous citations for his methodological contributions, particularly in kinetic Monte Carlo simulations, first-principles thermodynamics, and the development of computational frameworks for studying heterogeneous catalysis. His work on the 'ab initio molecular simulations with numeric atom-centered orbitals' has been particularly influential with over 3,000 citations. Throughout his career, Dr. Reuter has collaborated extensively with leading researchers in computational chemistry and materials science, including Matthias Scheffler, Volker Blum, and Harald Oberhofer. His research has been supported by various grants focused on advancing computational methods for materials discovery and catalysis research.

Yu Fen HsiaoView profile

Part-Time Lecturer

• Chinese Language Instruction
• Materials Science
• Nanotechnology
• +4 more

Yu Fen Hsiao is a Part-Time Lecturer in Chinese language instruction at George Mason University since Fall 2021, teaching Mandarin from a background at Sun Yat-sen University (Taiwan). She has prior teaching experience at Linnaeus University (Sweden), Trinity University of Asia (Philippines), and Manila Science High School. Education : Implied expertise in materials science through publications, though formal degrees are not specified in the provided text. Research Interests : Span materials science, focusing on nanocrystalline alloys, grain boundary diffusion, atomistic simulations, and thermodynamic stabilization of microstructures. Her work bridges mechanical engineering and computational modeling. Publications highlight trends in nanotechnology, grain boundary dynamics, and machine learning potentials for materials modeling. Scientific awards include the NSF-BSF grant for metallic nanoparticle research.

• Solid state theory
• Superconductivity
• Electron structure of solid state
• +5 more

Pavel Rubin is an Associate Professor in Solid State Theory at the Institute of Physics, Faculty of Science and Technology, University of Tartu. Currently working at 0.40 FTE, he has been affiliated with the University of Tartu since 1989, progressing from postgraduate student to his current position. His career spans theoretical physics research with a focus on condensed matter systems. Rubin received his Doctor's Degree in Physics from the University of Tartu in 1994, with a dissertation on "Local defect states in CuO2 planes of high temperature superconductors" supervised by Nikolai Kristoffel. His earlier education includes Solid State Theory studies at Tomsk University in 1982. Dr. Rubin's research focuses on solid state theory, particularly superconductivity, electron structure of solid state materials, and high-temperature superconductors. His work examines complex phenomena in materials like cuprates and iron arsenides, with recent emphasis on graphene-based systems. He investigates quantum magnetic systems through Heisenberg models on various lattices, and explores multiband superconductivity mechanisms with competing pairing channels. His research bridges theoretical physics with potential applications in materials science and sensor technology. His recent publications demonstrate a consistent focus on condensed matter physics, with particular attention to superconductivity mechanisms, quantum magnetic systems, and novel materials like graphene. Rubin frequently collaborates with researchers such as Aleksandr Pishtshev, Mihhail Klopov, and Raivo Jaaniso. His work shows progression from fundamental superconductivity theory to more applied research on sensor materials, particularly in recent years. Dr. Rubin has successfully supervised at least one Master's student, Martin Jonas Siebel, whose 2024 thesis focused on "First principle simulation of gas adsorption on graphene/h-BN structures." His research has been supported through multiple projects, including the Graphene Flagship Core Project 3 (2020-2023) and the ongoing "New structures and signal processing methods for graphene-based gas sensors on microcantilevers" project (2022-2026).

Jorge KohanoffView profile

Visiting Professor

• Materials Science
• Computational Physics
• Nanotechnology
• +5 more

Jorge Kohanoff is a Visiting Professor at Queen’s University Belfast's School of Mathematics and Physics, affiliated with the Research Centre in Sustainable Energy. His work spans theoretical and computational physics, focusing on materials science and sustainable energy applications. Research interests include Electronic structure calculations Thermoelectric materials Real-time electron dynamics Nanotechnology for biomedical and energy applications Radiation effects on materials Climate change mitigation via material innovation Recent research outputs highlight his expertise in Density Functional Theory , nanobubble drug delivery , and thermoelectric cement composites , with trends toward interdisciplinary applications of physics in energy and medicine. Scientific awards include Cesar Milstein Fellowship (2010) Kohanoff has led projects on thermoelectric efficiency near phase transitions and high-altitude plant/bacteria applications for climate mitigation, collaborating with institutions like CIC NANOGUNE and participating in training schools and international conferences.