Dr. Peichen Zhong is an Assistant Professor in the Department of Materials Science and Engineering at the National University of Singapore (NUS). He leads the Applied Machine Learning and Materials Modeling (AM³) Group, focused on advancing computational methods for clean energy technologies. His research integrates machine learning with atomistic simulations to tackle challenges in battery materials, disordered materials, and sustainable energy systems. Education: B.S. in Physics from University of Science and Technology of China (2018); Ph.D. in Materials Science from UC Berkeley (2023, advised by Prof. Gerbrand Ceder); Postdoctoral training at Lawrence Berkeley National Lab and BIDMaP, co-advised by Persson, Cheng, and Krishnapriyan. Research Interests: Computational modeling of battery cathodes/electrolytes, AI-driven interatomic potentials, statistical mechanics in disordered materials, and generative models for scientific discovery. Key areas include Li/Na-ion batteries, solid-state reactions, and sustainable energy materials. Awards: BIDMaP Emerging Scholar Fellowship (UC Berkeley CDSS, 202?), 2023 Rising Stars in Materials Science (CMU/MIT/Stanford). Labs/Teams: The AM³ Group at NUS MSE focuses on interdisciplinary research combining theory, computation, and AI4Science. Current openings include PhD students and postdoctoral researchers.
Michael McAlpine is a Professor in the Mechanical Engineering department at the University of Minnesota . He also holds affiliations with the Biomedical Engineering and Electrical and Computer Engineering departments. His research focuses on 3D printing functional materials & devices , Nanoscale inks , Biomedical devices , Bioelectronics , and Flexible Microsystems . Research Interests : 3D Printing, Biomedical Engineering, Nanotechnology, Flexible Electronics, Microfluidics Labs : ME 361/363 Contact : mcalpine@umn.edu , (612) 626-3303, ME 117 Recent Research Trends include 3D Printed Biomedical Devices , Flexible Electronics , and Bioprinting Applications . His work spans from Spinal Organoid Formation to Programmable Drug Release Capsules . Scientific Award : Circulation Research 2020 Best Manuscript Award
Jacobus Henricus van 't Hoff (1852–1911) was a Dutch chemist and the first Nobel Prize laureate in Chemistry (1901). He served as a Professor of Chemistry, Mineralogy, and Geology at the University of Amsterdam (1878–1896) and later at the Prussian Academy of Sciences in Berlin (1896–1911). His groundbreaking contributions include the foundation of stereochemistry (tetrahedral carbon atom theory), laws of chemical dynamics, and osmotic pressure in solutions. His work laid the groundwork for physical chemistry and influenced fields like thermodynamics and chemical equilibrium. Education: Studied at Delft Polytechnic (1871), Leiden University, and obtained his PhD from Utrecht University (1874). His research spanned molecular structure, chemical equilibria, and the Van 't Hoff-Le Chatelier principle. Awards include the Nobel Prize and membership in the Royal Netherlands Academy of Arts and Sciences. His legacy is honored through institutions like the Van 't Hoff Institute for Molecular Sciences at Utrecht University and a monument in Rotterdam. Key works include studies on stereochemistry and solutions, revolutionizing understanding of molecular behavior and solution dynamics.
Dr. Christopher M. Wolverton is a Professor of Materials Science and Engineering at Northwestern University , where he leads the Wolverton Research Group . His work focuses on computational materials science with applications in energy sustainability , particularly in batteries , hydrogen storage , and thermoelectrics . PhD in Physics from University of California, Berkeley BS in Physics (summa cum laude) from University of Texas, Austin His research leverages first-principles quantum mechanical simulations and machine learning to enable virtual materials synthesis before laboratory testing. The group specializes in hybrid computational methods integrating Density Functional Theory (DFT) , Monte Carlo simulations , and phase-field microstructural models . The article portfolio shows leadership in energy storage materials , with recent work on data-driven nanoparticle facet control , mixed-anion semiconductors , and machine learning-accelerated discovery . Publications span top journals including Nature Energy , Nature Materials , and Science . 2006 Ford Motor Company Technical Achievement Award 2005 Ford Patent & Publication Awards 2003 Ford Environmental/Physical Sciences Recognition As advisor to PhD candidates Zhenpeng Yao , Shiqiang Hao , and Shane Patel , he fosters interdisciplinary research connecting materials informatics with experimental validation . The group maintains active collaborations with Argonne National Lab and MIT/Harvard teams.
Dane Morgan is a Professor in the Department of Materials Science & Engineering at the University of Wisconsin-Madison, College of Engineering. His research focuses on computational materials science for materials design, including ab initio electronic structure modeling, multiscale methods, and machine learning applications in materials discovery. His work spans nuclear materials, battery and fuel cell electrodes, and electronic materials. Education : PhD, 1998, University of California, Berkeley MS, 1994, University of California, Berkeley BA, 1992, Swarthmore College Research Interests : Computational materials science, ab initio methods for electronic structure and thermokinetics, machine learning for materials discovery, electrochemical systems modeling, and applications in nuclear materials, batteries, and electronic materials. His work integrates advanced computational techniques with experimental validation. Scientific Awards : 2024 APL Materials, Editors Pick 2023 Microscopy and Microanalysis Best Paper Award (Instrumentation and Software category) 2023 IEEE Transactions on Plasma Science Best Paper Award 2023 Kellet Mid-Career Award 2015 TMS Materials Genome Initiative Ambassador 2006 3M Technical Nontenured Faculty Grant
Scott Hopkins is a Professor in the Department of Chemistry at the University of Waterloo, specializing in Physical Chemistry. His research integrates machine learning with experimental techniques to study ion mobility, mass spectrometry, and spectroscopic analysis. He directs the Hopkins Laboratory, focusing on computational predictions of chemical behaviors and molecular interactions. His work addresses fundamental questions in gas-phase chemistry, cluster formation, and analytical method development. Research interests span physical chemistry, computational modeling, and analytical instrumentation, with a strong emphasis on developing predictive tools for complex chemical systems. Recent investigations explore ion-solvent dynamics, fragmentation mechanisms, and machine-learning applications for spectral interpretation.
Professor Emilio Artacho is a faculty member in the Department of Physics at the University of Cambridge, based at the Cavendish Laboratory. He transitioned from the Department of Earth Sciences in 2011, where he was granted a Professorship in 2006. His research focuses on computational simulations of non-equilibrium processes in condensed matter, particularly using first-principles molecular dynamics and density-functional theory. He co-developed the SIESTA program for linear-scaling electronic structure calculations, widely utilized in computational materials science. Artacho’s work spans far-from-equilibrium phenomena in irradiated matter, multiferroics, nanoconfined water systems, and surface chemistry. His contributions include studies of electronic stopping power in materials, 2D electron gas formation at ferroelectric interfaces, and the structural dynamics of water under confinement. His academic roles include adjunct positions at Ikerbasque (Nanogune, Spain) and visiting professorships at institutions like the University of California, Berkeley, and École Normale Supérieure de Lyon. Research interests are anchored in theoretical condensed matter physics, with applications to nanomaterials, radiation effects, and interfacial phenomena. His computational methods bridge quantum mechanics and classical dynamics, enabling insights into complex systems like proton-irradiated solar cells and confined water films.
Michael John Janik is a Professor in the Department of Chemical Engineering at Pennsylvania State University, with significant affiliation to the Institute of Energy and the Environment (IEE). His academic profile demonstrates exceptional research productivity with 270 research outputs, 25 funded projects, and substantial scholarly impact reflected in 17,238 citations and an h-index of 61. His research expertise centers on computational chemistry with particular focus on Density Functional Theory applications to catalysis and electrocatalysis. The fingerprint analysis of his work reveals strong concentrations in Density Functional Theory (76%), Oxidation Reactions (36%), Carbon Dioxide research (29%), Adsorption phenomena (27%), and First Principles Chemistry (22%). His work significantly contributes to UN Sustainable Development Goals related to clean energy and climate action. Analysis of his recent publications (2020-2025) reveals a strong research trajectory in electrocatalysis, particularly examining cation effects on CO 2 reduction mechanisms, intermetallic catalyst design, and computational modeling of electrochemical systems. His work bridges fundamental computational chemistry with practical applications in sustainable energy conversion. h-index of 61 17,238 total citations Multiple high-impact publications in journals including Nature Catalysis, Journal of the American Chemical Society, and Science Advances Professor Janik actively leads and collaborates on numerous research projects, particularly with Dr. Rioux and other colleagues, focusing on advanced catalyst development and electrochemical energy conversion systems. His current research portfolio includes multiple active NSF-funded projects extending through 2027 that address critical challenges in electrocatalysis, CO 2 reduction, and intermetallic catalyst design. His research group maintains strong connections with the Institute of Energy and the Environment, positioning his work at the intersection of fundamental computational chemistry and applied energy solutions. Current projects include combining DFT with classical simulations to predict solvation effects, developing high-entropy alloys for catalysis, and studying oxide overlayers in CO 2 reaction systems.
Asst. Prof. OU Pengfei is an Assistant Professor and NUS Presidential Young Professor in the Department of Chemistry at the National University of Singapore, Faculty of Science. He leads the AI for Chemistry (AI4Chem) research group, focusing on computational catalysis, machine learning, and materials science. Previously, he was a Research Associate at Northwestern University and a Postdoctoral Fellow at the University of Toronto under Prof. Edward H. Sargent, and earned his Ph.D. from McGill University. Education: Ph.D., McGill University, 2020 M.Eng., Central South University, 2015 B.Eng., Central South University, 2012 Research interests include catalyst design for electrochemical reactions using ab initio DFT, molecular dynamics simulations, and AI-driven methods. He develops dynamic simulations of chemical processes under reaction conditions and machine learning tools for accelerated catalyst discovery. His work addresses challenges in energy and environmental applications such as CO2 reduction and hydrogen evolution. Notable awards include the NUS Presidential Young Professorship (2024), Climate Positive Energy Postdoctoral Fellowship (2021), and Chinese Government Award for Outstanding Self-Financed Students Abroad (2020). Labs/Teams: The AI4Chem group integrates theory-guided and data-driven approaches to advance computational catalysis, with three core research directions: (1) reaction mechanism exploration and catalyst optimization, (2) dynamic structure-performance relationships under reaction conditions, and (3) machine learning algorithms for high-throughput screening.
Dr. Xiaofeng Qian is an Associate Professor in the Department of Materials Science & Engineering at Texas A&M University, with joint appointments in Physics and Astronomy, and Electrical & Computer Engineering. His research focuses on materials theory , quantum materials design , and high-throughput computational discovery , particularly for 2D materials and energy applications . Educational Background: Ph.D., Nuclear Science and Engineering, Massachusetts Institute of Technology (2008) B.S., Engineering Physics, Tsinghua University (2001) Research spans first-principles electronic structure methods , nonlinear optical responses , and multiscale modeling of electronic, thermal, and ionic transport. Key areas include quantum spin Hall effect , ferroelectric switching , and machine learning for materials prediction . Notable Awards: Dean of Engineering Excellence Award (2024) Engineering Genesis Multidisciplinary Award (2024) AZZ Faculty Fellow (2021) NSF CAREER Award (2018) Manson Benedict Fellowship (2006) Actively recruiting PhD, MS, and UG researchers with backgrounds in physics, materials science, or computational methods. Collaborates extensively on hybrid AI-materials projects and topological device concepts .
Paul Erhart is a Professor in Condensed Matter and Materials Theory at the Department of Physics, Chalmers University. He received his PhD from Technische Universität Darmstadt in 2006, followed by postdoctoral and staff positions at Lawrence Livermore National Laboratory from 2007, before joining Chalmers in 2011. His research bridges computational physics, materials science, and machine learning to tackle fundamental problems in materials design and characterization. Dr. Erhart's research focuses on computational materials science with particular emphasis on condensed matter physics, nanomaterials, and quantum materials. His work spans from developing computational methods like machine-learned potentials (GPUMD, neuroevolution potentials) to studying fundamental phenomena in perovskites, 2D materials, thermal transport, and plasmonics. He has pioneered approaches connecting simulation with experimental techniques through correlation functions and has made significant contributions to understanding phase transitions, defect physics, and electronic structure in complex materials systems. Analysis of his recent publications reveals a strong trend toward integrating machine learning with traditional computational physics methods. His work increasingly focuses on developing and applying neuroevolution potentials to study thermal properties, phase transitions, and optical phenomena in materials. There's also a clear emphasis on connecting computational results with experimental observations, particularly in neutron scattering, Raman spectroscopy, and plasmonic sensing applications. His research spans fundamental materials physics to applied areas like hydrogen sensing and sustainable materials development. Dr. Erhart has contributed to numerous software packages essential to the computational materials science community, including WulffPack for Wulff constructions, Dynasor for extracting dynamical structure factors, calorine for neuroevolution potential models, and ICET for alloy cluster expansions. His collaborative work spans multiple institutions and disciplines, reflecting the interdisciplinary nature of modern materials research. His contributions to understanding perovskite materials, thermal transport phenomena, and plasmonic systems have established him as a leading researcher in computational materials science.
Regina Ragan is a Professor in the Department of Materials Science and Engineering at the Samueli School of Engineering, University of California, Irvine. Her research focuses on nanomaterials, self-assembly, and surface-enhanced Raman scattering (SERS) for applications in optical communication, energy systems, and biomedical diagnostics. Education: Ph.D. in Applied Physics, California Institute of Technology, 2002 M.S. in Applied Physics, California Institute of Technology, 1998 B.S. in Materials Science and Engineering, University of California, Los Angeles, 1996 Her work integrates scanning probe microscopy and first-principles calculations to study thermodynamic driving forces in self-assembly and structure-function relationships. Recent publications highlight applications in antimicrobial susceptibility testing, environmental monitoring, and plasmonic device fabrication. The Ragan group develops low-cost diagnostic tools using SERS for telemedicine applications. Current lab members include graduate students and postdoctoral researchers working on nanoscale systems from atomic to mesoscale. Scientific Awards: NSF CAREER Award for fundamental studies of biological/inorganic interfaces Research Trends: Recent articles show a focus on SERS-based diagnostics, plasmonic nanoantennas, machine learning-assisted spectral analysis, and scalable synthesis of 3D graphene architectures. Subfields span quantum plasmonics, stress-activated materials, and biofilm monitoring.
California Institute of Technology (Caltech)United States
William A. Goddard, III is the Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics at the California Institute of Technology. With a career spanning over five decades, he has held positions from Noyes Research Fellow (1964–66) to his current professorship since 2001. His educational background includes a B.S. from UCLA (1960) and a Ph.D. from Caltech (1965). Quantum chemistry and first-principles simulations Multiscale modeling (QM→MD→mesoscale) Catalysis and protein structure prediction Nanotechnology and bionanotechnology Energy storage (batteries, supercapacitors) Recent publications emphasize applications in metal-organic frameworks , electrocatalysis , and space manufacturing , reflecting his interdisciplinary approach. His work on G-protein coupled receptors and Li-S batteries demonstrates methodological innovation through quantum mechanics and machine learning . Horizon Prize , Royal Society of Chemistry Over 1548 total publications (1967–2022) As Director of Caltech's Material and Process Simulation Center , he leads development of software like ReaxFF for reactive dynamics. He teaches Ch 120 ab (Nature of the Chemical Bond) and Ch 121 ab (Atomic-Level Simulations), emphasizing hands-on computational applications for experimentalists and theorists.
Scott L. Diamond is the Arthur E. Humphrey Professor of Chemical and Biomolecular Engineering and Bioengineering at the University of Pennsylvania's School of Engineering and Applied Sciences. He serves as Director of the Penn Center for Molecular Discovery, Director of the Penn Biotechnology Masters Program (one of the largest in the country with over 130 students), and Associate Director of the Institute for Medicine and Engineering (IME). His laboratory is located in the Roy and Diana Vagelos Laboratories at 3340 Smith Walk, 1020 Vagelos Research Laboratories, Philadelphia, PA. Diamond's research spans multiple interconnected fields in blood biology and biotechnology. His work focuses on mechanobiology, thrombolysis, coagulation, bioadhesion, gene therapy, drug/device development, proteomics, drug discovery, systems biology, and microfluidics. His laboratory has developed numerous specialized microfluidic devices for studying blood clotting under various flow conditions, including 8-channel devices for high-throughput clotting assays, side-view devices for clot structure analysis, stenosis devices for high shear clotting assays, and impingement-post devices for studying von Willebrand factor fibers. Diamond's research group has pioneered approaches to model and predict blood function using systems biology principles. His team has developed computational models that integrate reaction-transport phenomena with platelet signaling networks to predict thrombus formation under flow. These models have enabled the development of 'virtual blood' computer simulations that can predict the effectiveness of anticoagulation drugs for individual patients, contributing significantly to personalized medicine approaches in hemostasis and thrombosis. His extensive publication record demonstrates a consistent focus on understanding the fundamental mechanisms of blood clot formation and dissolution. Recent work has emphasized microfluidic approaches for point-of-care diagnostics, patient-specific modeling of platelet function, and the development of novel therapeutic strategies for thrombotic disorders. His research bridges engineering principles with clinical hematology to address significant challenges in cardiovascular medicine. NSF National Young Investigator Award NIH FIRST Award American Heart Association Established Investigator Award AIChE Allan P. Colburn Award George Heilmeier Excellence in Research Award Elected Fellow of the Biomedical Engineering Society (BMES) Diamond has secured significant research funding, including a $2.8 million NIH grant for 'Blood Systems Biology' and a $9.5 million NIH grant for the Penn Center for Molecular Discovery. His laboratory has developed numerous microfluidic devices for blood analysis and has collaborated extensively with clinicians and industry partners. Diamond has served on advisory committees for NSF, NIH, AHA, and NASA, and has consulted extensively for industry and government. With over 180 publications and patents, his work has significantly advanced the understanding of blood clotting mechanisms and the development of diagnostic and therapeutic approaches for thrombotic disorders.
Cesare Franchini is a full Professor at the University of Vienna's Faculty of Physics, leading the Computational Materials Physics research group. His work focuses on theoretical understanding and computational modeling of quantum materials using first principles methods, particularly VASP. He maintains an active research program with numerous postdocs, PhD students, and collaborations across multiple institutions including the University of Bologna. Professor Franchini's research centers on quantum materials with many interacting degrees of freedom (lattice, spin, and electron orbital) that enable novel electronic and magnetic phases. His specific interests include metal-insulator transitions, polaron physics (electron-phonon interactions), non-collinear spin orderings, topological Dirac/Weyl phases, multiferroism, and superconductivity. He has increasingly incorporated machine learning data-driven tools and diagrammatic Monte Carlo techniques into his computational approaches. Analysis of his recent publications (2024-2025) reveals a strong focus on polaron physics across multiple material systems, with significant work on hematite, titanium dioxide, and quantum paraelectrics like KTaO3. His research increasingly integrates machine learning with traditional first-principles methods, particularly for studying hydrogen diffusion, surface science phenomena, and electronic structure calculations. There's also substantial work on single-atom catalysis and the application of advanced computational techniques to understand fundamental charge transport mechanisms in energy materials. Professor Franchini actively supervises numerous PhD students and postdocs, including Andrea Angeletti, Viktor Birschitzky, Lorenzo Celiberti, and several others working on diverse aspects of computational materials physics. He leads or participates in major research projects including TACO (Taming Complexity in Materials Modeling), DCAFM (Doctoral College Advanced Functional Materials), and the recently launched Spin-orbit entangled anharmonic polarons project. His group maintains strong collaborations with experimentalists at Charles University, Technical University of Vienna, and other international institutions.
