Find Academic Supervisors

• Theoretical Chemistry
• Quantum Chemistry
• Relativistic Effects
• +7 more

Professor Kenneth Ruud is a leading expert in theoretical and computational chemistry at UiT The Arctic University of Norway. He serves as Director General of the Norwegian Defence Research Establishment and leads the Hylleraas Centre for Quantum Molecular Sciences. His research focuses on relativistic quantum chemistry, developing advanced ab initio methods for molecular property calculations, and integrating QM/MM and continuum solvent models. Education: PhD from University of Oslo (1998, supervised by Trygve Helgaker) Postdoc: University of San Diego with Peter Taylor (1998-2000) His work spans relativistic effects in molecular properties, vibronic coupling, and X-ray spectroscopy. He contributes to software development through programs like Dalton, Dirac, ReSpect, and OpenRSP. Recent publications highlight applications in spin-vibronic dynamics, heavy metal L/M-edge XAS, and topological materials. Key scientific contributions include relativistic DFT for nuclear spin-rotation constants, polarizable embedding models for vibrational spectra, and quantum dynamics frameworks. Awards recognize his impact through the Dirac Medal (2008) and multiple academy memberships. Elected to Norwegian Academy of Science and Letters Fellow of American Association for the Advancement of Science (AAAS) Foreign member of Finnish Academy of Science and Letters He actively participates in open science initiatives and serves on boards including Norges Forskningsråd and CAROS center for subsea robotics. Current projects involve quantum molecular science in extreme environments and computational protocol development.

B. Montgomery PettittView profile

Professor

• Biophysics
• Chemical Physics
• Computational Science
• +7 more

B. Montgomery Pettitt is a Professor in the Department of Biochemistry and Molecular Biology at the University of Texas Medical Branch (UTMB). His research spans biophysics, chemical physics, and computational science, focusing on DNA compaction in bacteriophages, protein folding mechanisms, and multiscale modeling of biomolecular systems. Education: BS in Chemistry and Mathematics from University of Houston (1975), PhD in Physical Chemistry from University of Houston (1980) Postdoctoral Training: University of Texas (1980-1983), Harvard University (1983-1985) Research interests center on thermodynamic barriers in viral DNA packaging, protein solubility and phase transitions, and multiscale computational methods linking atomic and macroscopic properties. His work has implications for genomics, nanotechnology, and therapeutic delivery systems. Key publication themes include DNA conformational dynamics, protein collapse thermodynamics, solvation energetics, ion pair interactions in protein-DNA complexes, and validation of continuum-solvent models. These studies employ computational approaches and experimental data integration. His laboratory develops theoretical frameworks and computational tools to analyze solute-solvent interactions, leveraging proximal distribution functions and activity models to understand biological processes across disparate length and time scales.

Luca FredianiView profile

Professor

• Theoretical and Computational Chemistry
• Density Functional Theory (DFT)
• Multiwavelet Methods
• +4 more

Luca Frediani is a Professor in Theoretical and Computational Chemistry at the Hylleraas Center, Department of Chemistry, UiT The Arctic University of Norway. His research focuses on advanced quantum chemistry methods, including density functional theory, multiwavelet basis sets, and solvation modeling. He actively develops computational tools like MRChem and VAMPyR for molecular electronic structure calculations. Current affiliation: UiT The Arctic University of Norway Research group: Theoretical and Computational Chemistry Teaching: KJE-2001 Theoretical Chemistry and Spectroscopy His work spans relativistic quantum chemistry, numerical methods for response properties, and benchmarking of basis set limits. Publications emphasize eliminating basis set errors, multiwavelet applications, and polarizable continuum models for solvation. He collaborates extensively on software development for quantum chemistry. Recent articles highlight multiwavelet-based DFT at the basis set limit, noise-tolerant force calculations, and relativistic effects in electronic structure. Sub-fields include scalar relativity, cavity-free solvation, and metal-ligand interaction accuracy.

• Materials Science
• Computational Chemistry
• Density Functional Theory
• +3 more

Michael Herbst is an Assistant Professor (tenure-track) at EPFL, holding a joint appointment in the School of Basic Sciences (SB) and the School of Engineering (STI). He leads the Mathematics for Materials Modelling (MatMat) research group, focusing on error control in atomistic simulations, density-functional theory (DFT), and interdisciplinary computational methods. His work bridges mathematics, materials science, and computer science, emphasizing robust algorithms and Julia-based software development. Herbst holds a PhD from Heidelberg University and has held postdoctoral positions at RWTH Aachen and Inria Paris. He is a core member of the MARVEL and CESMIX research centers. Education: 2018: Dr. rer. nat. (magna cum laude), Heidelberg University 2009–2013: BA and MSci (1st class) in Natural Sciences, University of Cambridge 2008–2009: Studies in Mathematics/Physics, TU Kaiserslautern Research Interests : Herbst's research centers on developing reliable computational methods for materials modeling, including error estimation in DFT, black-box SCF algorithms, and Julia-based tools like the Density-Functional Toolkit (DFTK). His work addresses challenges in high-throughput simulations, numerical stability, and interdisciplinary collaboration across mathematics, physics, and computer science. Grants & Projects : MARVEL Center for Computational Design (EPFL) CESMIX Center for Extreme-Scale Simulations (MIT) EMC² Project (Sorbonne/Inria/École des Ponts) Awards : HGS MathComp PostDoc Fellowship (2018–2021) DAAD Travel Funding (2018) Exploratory Research Space Fund (RWTH Aachen, 2022) Labs & Teams : Head of the MatMat group at EPFL, focusing on error-controlled simulations and open-source software development.

Benjamin StammView profile

Professor

• Numerical Analysis
• Scientific Computing
• High-Performance Computing (HPC)
• +7 more

Prof. Benjamin Stamm is a Professor of Numerical Mathematics at the University of Stuttgart, leading the Chair of Numerical Mathematics for High Performance Computing within Faculty 08. He holds a Ph.D. and master's degree in mathematics from École Polytechnique Fédérale de Lausanne (EPFL) and has previously worked at RWTH Aachen University, Sorbonne Université UPMC Paris 6, UC Berkeley, and Brown University. His research focuses on numerical analysis, scientific computing, and simulations, particularly efficient discretizations for PDEs, eigenvalue problems, error certification, reduced basis methods, and HPC implementations. He develops scalable numerical methods for problems in computational chemistry and physics, emphasizing accuracy, efficiency, and interdisciplinary collaboration with chemists, physicists, and materials scientists. Prof. Stamm’s work includes contributions to domain decomposition methods, polarization energy calculations, and software development like the ddX library. His publications span topics such as model order reduction, quantum simulations, and molecular dynamics. Collaborations and software tools underscore his commitment to bridging computational methods with real-world scientific challenges.

• statistical physics
• computational physics
• soft matter
• +5 more

Kurt Kremer serves as Director and Scientific Member of the Theory Department at the Max Planck Institute for Polymer Research (MPI-P) in Mainz, Germany, a position he has held since 1995. His leadership oversees a multidisciplinary research group focused on computational soft matter physics, with close collaboration from senior scientists including Dr. D. Andrienko, PD Dr. Kostas Daoulas, and Dr. R. Cortes-Huerto. His research spans statistical physics , computational methods , and multiscale modeling of soft matter systems, with emphasis on polymers, biopolymers, membranes, organic electronics, and glassy dynamics. The group develops advanced simulation techniques like adaptive resolution methods and coarse-grained modeling to study structure-process-property relationships in synthetic and biological materials. Analysis of his co-authored publications (2015–2019) reveals dominant trends in free energy calculations , finite-size effects in simulations , and mesoscale self-assembly phenomena , particularly in conjugated polymers and nematic systems. Keywords consistently include computational physics, thermodynamics, and polymer science with subfields spanning adaptive resolution frameworks, solvation thermodynamics, and charge transport mechanisms. Key recognition includes membership in the German National Academy of Sciences (Leopoldina). Notable alumni from his research group include Prof. B. Baumeier (TU Eindhoven) and Prof. D. Donadio (UC Davis), who have established independent careers in biophysics and materials science. Kremer mentors a team of senior scientists and postdoctoral researchers, driving projects funded through Max Planck Society resources and collaborative grants. Current work emphasizes bridging atomistic simulations with continuum models for organic electronic materials and nonequilibrium molecular dynamics.

Junming HoView profile

Associate Professor

• Computational chemistry
• Physical organic chemistry
• Catalysis
• +3 more

Associate Professor Junming Ho is a computational chemist at the School of Chemistry, University of New South Wales (UNSW), specializing in physical organic chemistry and reaction catalysis. He develops advanced computational methods for solute-solvent interactions and hybrid quantum mechanics/molecular mechanics (QM/MM) simulations. Education: PhD and BSc Hons I (University Medal) from Australian National University (ANU); BSc from University of Western Australia (UWA) Previous roles: A*STAR International Research Fellow at Yale University (USA); Research Scientist at Agency for Science, Technology and Research (Singapore) His research focuses on computational chemistry simulations to understand molecular behavior in various environments. Key areas include: Solvent modeling for reaction mechanisms Hybrid QM/MM methods for complex systems Molecular dynamics simulations in catalysis High-level ab initio calculations for precision Recent publications emphasize PFAS remediation , nanoconfined electrochemistry , and accurate QM/MM modeling for biological and environmental systems. His work bridges quantum chemical predictions with real-world applications in drug design and sustainable technologies. Scientific recognition includes: UNSW Award for Outstanding Contributions to Student Learning (2023) RACI Physical Chemistry Lectureship (2022) ARC Discovery Early Career Researcher Award (DE160100807, 2016-2020) RACI Cornforth Medal (2012) He supervises five PhD students in computational chemistry and contributes to chemical education through innovative teaching materials in courses like Quantum Nature of Molecules (CHEM3011) and Medicinal Organic Chemistry (CHEM3051).

Bo LiView profile

Professor

• Scientific computing
• Numerical analysis
• Biophysics
• +9 more

Bo Li is a Professor in the Department of Mathematics at the University of California, San Diego (UCSD). He holds affiliations with the Quantitative Biology Ph.D. Program and the Halicioglu Data Science Institute as a faculty member. His research focuses on scientific computing, numerical analysis, and applied mathematics with applications in biophysics, computational biology, materials science, and continuum mechanics. Current projects include biomolecular simulation, variational solvation methods, bacterial colony dynamics modeling, and neural network foundations. Li has led multiple funded research initiatives, including NIH and NSF grants, and has been involved in interdisciplinary collaborations. He teaches advanced courses such as Topics in Applied Mathematics (Math 217) and Numerical Analysis (Math 270B). His work bridges mathematical theory with computational methods for solving complex biological and physical systems.

Sonia CorianiView profile

Professor

• Quantum Chemistry
• Computational Spectroscopy
• Molecular Properties
• +7 more

Sonia Coriani is a Professor in Physical Chemistry at DTU Chemistry, Technical University of Denmark, since 2017. She leads a research group focused on theoretical chemistry and computational spectroscopy. Her academic journey includes a PhD from Aarhus University (2000), a permanent research scientist position at the University of Trieste (1999-2014), and associate professorship there since 2014. She held an adjunct associate professor position at the Centre for Theoretical and Computational Chemistry in Oslo (2007-2011) and was a Marie Curie IEF fellow (2010-2012) and AIAS-COFUND senior fellow (2015-2016). Education: Chemistry, University of Modena (1993) PhD in Theoretical Chemistry, Aarhus University (2000) Her research centers on developing quantum-chemical methodologies for static and dynamic molecular properties, particularly for systems with high dimensionality, complex environments, or novel spectroscopic phenomena. Key areas include non-linear optical experiments, magnetic circular dichroism, X-ray spectroscopies, and quantum computing applications in chemistry. Her recent publications highlight advancements in quantum linear response theory, polarizable embedding environments, X-ray absorption in water, and quantum algorithms for molecular properties. Collaborative work spans interdisciplinary projects with experimentalists, covering gas-phase molecules to biomolecular systems. Scientific Awards: Marie Curie IEF fellowship AIAS-COFUND senior fellowship Her work addresses challenges in ultrafast dynamics, photoionization, and the intersection of chemistry with physics and computational science, emphasizing accuracy and novel experimental guidance.

John HerbertView profile

Professor

• Electronic Structure Theory
• Quantum Chemistry
• Condensed-Phase Spectroscopy
• +4 more

John Herbert is a Professor in the Department of Chemistry and Biochemistry at The Ohio State University, part of the College of Arts and Sciences. He holds a B.S. in Chemistry and Mathematics (Kansas State University, 1998) and a Ph.D. in Physical Chemistry (University of Wisconsin-Madison, 2003). His postdoctoral work included stints with Anne McCoy (Ohio State) and Martin Head-Gordon (UC Berkeley). He joined Ohio State's faculty in 2006 and has received prestigious awards such as the NSF CAREER Award and PECASE. His research focuses on electronic structure theory and quantum chemistry, particularly improving computational methods for large systems. Key areas include excited-state dynamics, hydrated electron spectroscopy, and noncovalent interactions. His group develops algorithms like fragment-based methods and continuum solvation models, contributing to software like Q-Chem. Recent work addresses condensed-phase spectroscopy, enzyme reaction mechanisms, and polarization effects in solvents. Notable achievements include groundbreaking studies on the hydrated electron’s structure and spectroscopy, and the development of novel density functional theory (DFT) methods. His work bridges theory and experiment, with applications in materials science and biochemistry. He emphasizes reproducibility and open-source software in computational chemistry. Scientific awards include the Sloan Fellowship, Camille Dreyfus Teacher-Scholar Award, and ACS Outstanding Junior Faculty Award. His research is supported by grants from NSF, DOE, and others. He advises graduate and undergraduate students, fostering interdisciplinary collaboration. His lab actively engages in software development and computational methodology, aiming to advance the frontiers of quantum chemistry.

Arnold ReuskenView profile

Professor

• Numerical Analysis
• Finite Element Methods
• Multigrid Methods
• +7 more

Prof. Dr. Arnold Reusken is a full Professor of Numerical Mathematics at RWTH Aachen University, affiliated with the Institute for Geometry and Practical Mathematics (IGPM). He has held the Chair for Numerical Mathematics since 1997 and maintains an active research and academic profile in computational mathematics. Education: Ph.D. in Mathematics, University of Utrecht (1988) M.Sc. in Mathematics, University of Utrecht (1984) His research focuses on the development and analysis of numerical methods for partial differential equations, with particular emphasis on finite element methods, multigrid solvers, and computational techniques for two-phase incompressible flows and PDEs on surfaces. His work bridges theoretical numerical analysis and practical scientific computing applications in fluid dynamics and interfacial phenomena. He has made significant contributions to trace finite element methods, surface Stokes equations, and unfitted discretizations. The recent publication trend shows sustained activity in numerical methods for evolving surfaces, surface fluid dynamics, and preconditioning techniques. His work often involves rigorous error and stability analysis, demonstrating a strong theoretical foundation. Editorial Roles: Associate Editor, Journal of Numerical Mathematics (2015–present) Associate Editor, IMA Journal of Numerical Analysis (2020–present) Former Associate Editor, SIAM Journal on Numerical Analysis (2016–2021) Former Associate Editor, SIAM Journal on Scientific Computing (2002–2008) Former Associate Editor, Computing & Visualization in Science (2010–2021) Member of Advisory Board, Computing (1997–2009) Prof. Reusken has advised numerous students and researchers, though specific names are not listed in the provided text. He has been involved in collaborative research projects and has secured funding for work in numerical simulation and computational fluid dynamics. He co-authored the influential textbook Numerik für Ingenieure und Naturwissenschaftler , now in its third edition, and has contributed to other key publications in the field. He leads a research group at IGPM focused on numerical methods for interface and surface problems, contributing to both fundamental algorithm development and practical implementation in scientific computing. His team works on cutting-edge methods for simulating complex fluid systems with moving boundaries and topological changes.

Kim A. SharpView profile

Associate Professor

• Computational Biophysics
• Protein-Ligand Interactions
• Molecular Dynamics
• +7 more

Kim A. Sharp is an Associate Professor in the Department of Biochemistry and Biophysics at the Perelman School of Medicine, University of Pennsylvania. He is also Chair of the Graduate Group in Biochemistry and Molecular Biophysics and affiliated with the Genomics and Computational Biology program. Education: BSc.Hons. in Biophysics, Leeds University, 1978 Ph.D. in Chemistry, University of British Columbia, 1985 Dr. Sharp's research centers on understanding molecular recognition processes involving proteins, ligands, drugs, and nucleic acids using theoretical and computational methods. His work emphasizes Poisson-Boltzmann electrostatics , molecular and Brownian dynamics , and Monte Carlo simulations . Key areas include protein-ligand binding energy calculations, simulation of proteins in reverse micelles, viral genome packaging, and novel computational approaches to analyze protein shape. The published works reflect a strong focus on computational biophysics and molecular energetics , particularly in quantifying electrostatic contributions to binding, solvation effects, and macromolecular shape descriptors. His research bridges physical chemistry principles with biological applications, especially in nucleic acid interactions and drug binding. Scientific Awards: No awards explicitly listed in the source text. Dr. Sharp advises graduate students through the Biochemistry and Molecular Biophysics Graduate Group. While specific grants are not mentioned, his sustained publication record in top-tier journals indicates active funding and research leadership. He maintains a laboratory focused on developing and applying advanced computational tools to fundamental problems in molecular biophysics.

Eric CancèsView profile

Professor

• Mathematical analysis of electronic structure models for quantum chemistry and materials science
• Algorithms for electronic structure calculation
• Numerical analysis of linear and nonlinear eigenvalue problems
• +6 more

Eric Cancès is a Professor at Ecole des Ponts ParisTech and affiliated with INRIA Paris as part of the Molecular and Multiscale Modeling team. His research focuses on mathematical analysis of electronic structure models for quantum chemistry and materials science, algorithms for electronic structure calculations, numerical analysis of eigenvalue problems, implicit solvent models, and molecular dynamics. He has made significant contributions to the development of continuum solvation models, multiscale methods, and computational frameworks for quantum chemistry. Research Interests Mathematical foundations of quantum chemistry Algorithmic development for electronic structure Implicit solvent models and continuum electrostatics Multiscale and domain decomposition techniques Greedy algorithms for high-dimensional problems Scientific Awards Le Rivot prize (French Academy of Sciences, 1992) Best PhD award (Ecole des Ponts, 1998) Blaise Pascal prize (SMAI and French Academy of Sciences, 2009) Ordway visiting professor (University of Minnesota, 2013-2014) Invited lecturer at ICM (2014) Publications span over two decades, addressing Hartree-Fock and Kohn-Sham models, quantum Monte Carlo methods, domain decomposition for solvation models, and multiscale approaches. His work emphasizes mathematical rigor combined with computational efficiency, with recent studies on perturbation methods, polarization energy calculations, and embedded corrector problems for homogenization.

Xueyu SongView profile

Professor

• Theoretical Chemistry
• Computational Chemistry
• Electron Transfer
• +11 more

Xueyu Song is a Professor of Chemistry at Iowa State University, affiliated with the Ames Laboratory of the U.S. Department of Energy. Their research focuses on theoretical and computational tools for chemical reactions in chemical and biochemical systems. Ames Laboratory of the U.S. Department of Energy Department of Chemistry, Iowa State University Education: Postdoctoral Fellow, University of California, Berkeley (1995-1998) Ph.D., California Institute of Technology (1995) Research Interests: The group develops theories for electron transfer in solutions and inhomogeneous materials, solvent effects on chemical reactions, solvation dynamics in protein environments and ionic fluids, phase behaviors of metallic systems, nucleation kinetics, protein-protein interactions, and protein crystallization. Recent work integrates machine learning with supercooled liquids and extends the Debye-Hückel theory beyond dilute solutions. Sub-diffraction imaging using heterodyne and entangled photons is also studied. Recent Article Trends: Publications span 2019-2024, focusing on solvation dynamics in ionic fluids, nanodomain analysis via single-molecule tracking, machine learning for heterogeneities in supercooled liquids, extensions of Debye-Hückel theory, and phase behavior in metallic systems. Computational methods like density functional theory, molecular dynamics, and Bayesian inference are key tools. Contact: Email xsong@iastate.edu , Phone: 515-294-4383, Office: 303 Wilhelm, 2332 Pammel Dr, Ames, IA 50011-1025.

• Computational Chemistry
• Molecular Modeling
• Plasmonics
• +5 more

Silvio Pipolo is a Lecturer (Maître de conférences) at the University of Lille, affiliated with the Unité de Catalyse et Chimie du Solide (UCCS - UMR CNRS 8181). He is part of the Heterogeneous Catalysis Department, specifically working within the Modeling and Spectroscopy (MODSPEC) research group. His office is located at the Scientific City campus, Building C3 in Villeneuve d'Ascq, France. Dr. Pipolo's research focuses on computational chemistry and molecular modeling, with particular expertise in: Development and application of theoretical models for molecular nanoplasmonics Real-time dynamics of plasmonic resonances in nanoparticles Computational frameworks for light-driven phenomena and quantum dynamics Solvent polarization effects in electronic dynamics Catalysis and molecular structure analysis His publication record shows a strong focus on interdisciplinary research at the intersection of chemistry, physics, and computational science. Over the past decade, Dr. Pipolo has published numerous papers in high-impact journals including The Journal of Chemical Physics, Journal of Colloid and Interface Science, and Nature Communications. His research demonstrates consistent engagement with cutting-edge computational methodologies applied to diverse systems ranging from plasmonic nanoparticles to biomolecular aggregates and catalytic materials. Dr. Pipolo is actively involved in collaborative research projects, as evidenced by his participation in large multi-author publications such as the Octopus computational framework. His work often involves international collaborations across European institutions.