جست‌وجوی استاد و پژوهشگر

• Theoretical Chemistry
• Quantum Chemistry
• Relativistic Effects
• +۷ مورد دیگر

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.

Aurel Bulgacمشاهده پروفایل

استاد

• Nuclear Theory
• Quantum Many-Body Systems
• Theoretical Physics
• +۳ مورد دیگر

Aurel Bulgac is a Professor in the Department of Physics at the University of Washington, part of the College of Arts & Sciences. His research focuses on quantum many-body nuclear physics, nuclear theory, and superfluid systems. He specializes in time-dependent density functional theory (TDDFT) and its applications to nuclear fission, vortex dynamics in superfluids, and cold atomic gases. Affiliations: Nuclear Theory Group, Department of Physics, University of Washington Research Interests: Exploring the dynamics of strongly interacting fermionic systems, including nuclear fission processes, vortex behavior in superfluids, and quantum turbulence. His work combines advanced computational methods like quantum Monte Carlo and high-performance computing to model complex phenomena such as neutron star crust dynamics and unitary Fermi gases. Key Contributions: Developed frameworks for real-time simulations of nuclear fission, quantized vortices, and superfluid turbulence. His research bridges nuclear physics, condensed matter, and quantum many-body theory, with applications to neutron stars and cold atoms. Scientific Awards: Fellow of the American Physical Society, APS Outstanding Referee Grants & Advising: Leads projects supported by initiatives like the UNEDF collaboration, focusing on computational nuclear physics. Advises students on topics spanning nuclear dynamics and quantum simulations. Active in developing numerical tools like the LISE and W-SLDA packages for simulating fermionic systems. Labs/Teams: Member of the Nuclear Theory Group at UW, collaborating internationally on projects involving fission dynamics, vortex physics, and computational methods.

Daniel R. Nascimentoمشاهده پروفایل

استادیار

• Theoretical Chemistry
• Computational Chemistry
• Quantum Chemistry
• +۸ مورد دیگر

Daniel R. Nascimento is an Assistant Professor and UMRF Research Professor in the Department of Chemistry at the University of Memphis. He received his PhD in Theoretical Physical Chemistry from Florida State University in 2017 and held postdoctoral positions at Georgia Tech and Pacific Northwest National Laboratory. BS in Chemistry, Federal University of Ouro Preto, Brazil (2013) MS in Chemistry, Florida State University (2015) PhD in Physical Chemistry, Florida State University (2017) His research focuses on quantum mechanical methods for light-matter interactions, particularly in X-ray spectroscopy , time-dependent DFT , and electronic structure theory . The group develops algorithms for core-level spectroscopies and confined environments like optical cavities. Recent publications (2024-2020) highlight his work on metal-ligand covalency , iSPECTRON software , and confined electric field modeling in transition metal complexes. Articles span TD-DFT benchmarks , resonant X-ray scattering , and nonlinear optical response . 2024 CAS Early Career Research Award The Nascimento Lab includes graduate students Sarah Pak, Muhammed Dada, and Nathaniel Gillispie. He has secured NSF CAREER and Collaborative grants for method development in Psi4 and NWChem software. His group collaborates with institutions like Stanford, University of Bologna, and SLAC National Accelerator Laboratory.

Ravindra Shindeمشاهده پروفایل

پژوهشگر

• Computational Materials Science
• Quantum Chemistry
• Exascale Scientific Computing
• +۵ مورد دیگر

Ravindra Shinde is a Research Scientist at the University of Twente , Netherlands, affiliated with the Computational Chemical Physics group under the Faculty of Science and Technology . He is also the founder of The Science Dev , a tech and research blog. Education : Ph.D. in Physics (2014) and M.Sc. in Physics (2009) from IIT Bombay, India. His research spans Exascale Scientific Computing , Quantum Chemistry , Time-Dependent DFT , and Topological Materials . He specializes in method development for quantum mechanical simulations and code modernization for high-performance computing . Recent publications focus on Exascale Computing challenges , Quantum Monte Carlo accuracy, and machine learning integration in force field modeling. Notable awards include SERB Postdoctoral Fellowship and multiple Best Presentation Awards . Scientific Awards : Best Poster Award, UC Riverside (2019) Best Presentation Awards, SERB 2018 & IISc 2018 National Postdoctoral Fellowship, India (2016-2018) All India GATE Physics Rank 73 (2009)

• Density Functional Theory
• Electronic Structure Calculations
• Theoretical Spectroscopy
• +۴ مورد دیگر

Professor David Tozer is a distinguished academic in the Department of Chemistry at Durham University, specializing in advanced quantum chemical methodologies. His research focuses on refining Density Functional Theory (DFT) to enhance accuracy in electronic structure calculations for chemically relevant systems. His research interests span Methodological Developments in Density Functional Theory , Theoretical Spectroscopy , and Excited States . Key contributions include developing improved exchange-correlation functionals (B97-2, KT series), pioneering Coulomb-attenuated approaches for charge-transfer states, and resolving failures in NMR shielding predictions through optimized Kohn-Sham potentials. His work bridges theoretical innovation with chemical applications, particularly in organofluorine conformational studies and temporary anion stability. Analysis of his 15 most recent publications reveals dominant trends in adiabatic connection formalism (40%), excited-state dynamics (30%), and exchange-correlation functional development (30%). His research consistently addresses DFT's limitations in long-range interactions, conical intersections, and electron affinity calculations through rigorous mathematical frameworks. Professor Tozer actively supervises postgraduate researchers, including Jack Taylor. His international collaborations span Helgaker (Oslo), De Proft (Brussels), Ruud (Tromsø), and Cohen (Cambridge), driving cross-institutional advances in computational quantum chemistry.

• Computational Chemistry
• Quantum Chemistry
• Theoretical Chemistry
• +۳ مورد دیگر

Robin Grotjahn is an Assistant Professor in the Department of Chemistry & Biochemistry at Santa Clara University (SCU), affiliated with the Sobrato Campus for Discovery and Innovation. Their research focuses on computational and theoretical chemistry, particularly in the application of advanced quantum mechanical methods to solve complex problems in catalysis, electronic structure, and material science. Academic Rank: Assistant Professor Department: Chemistry & Biochemistry Institution: Santa Clara University Location: Sobrato Campus for Discovery and Innovation Dr. Grotjahn's work centers on developing and validating high-accuracy quantum mechanical methods, including local hybrid and range-separated functionals, for ground and excited-state properties. Key research areas include: Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT) for excited-state calculations Metalloenzyme reaction mechanisms and catalytic design Electronic coupling and spin-forbidden excitations in transition-metal systems Quantum interference effects in mixed-valence complexes Coordination chemistry of lanthanides and rare-earth elements Computational modeling of phosphorescence, fluorescence, and vibronic spectra Recent publications demonstrate a consistent emphasis on method development, mechanism elucidation, and applications to organometallic systems. Dr. Grotjahn has contributed to software frameworks like TURBOMOLE and explored phenomena such as reactive wetting in high-temperature chemical transport reactors and smectic liquid crystal behavior under flow conditions.

David A. Blankمشاهده پروفایل

استاد

• Physical Chemistry
• Condensed Phase Chemical Dynamics
• Nanoscience & Materials Chemistry
• +۷ مورد دیگر

David A. Blank is a Professor in the Department of Chemistry and Associate Dean for Undergraduate Programs at the University of Minnesota's College of Science and Engineering. He leads research in condensed phase chemical dynamics, energy transfer in materials, and photovoltaic applications using nonlinear spectroscopy and computational tools like TDDFT. His research spans Physical Chemistry , Materials Chemistry , and Photovoltaic Dynamics , focusing on ultrafast electron transfer mechanisms in nanomaterials and solution-phase reactions. Techniques include time-resolved spectroscopy and molecular dynamics simulations . Recent publications highlight work on electron transfer dynamics in thiophene-ZnO systems, BODIPY-fullerene triads , and photoredox catalysis . Key themes include charge separation , excited-state deactivation , and nonlinear optical methods . The Blank Research Group has received institutional recognition, including the Platinum Safe Lab Award , and mentors students in outreach initiatives like thermodynamics demonstrations for elementary schools. Collaborative projects span organic synthesis , nanostructured materials , and computational modeling .

• Theoretical Chemistry
• Computational Chemistry
• Quantum Chemistry
• +۷ مورد دیگر

Lukas Konecny is a Postdoctoral Fellow in Theoretical and Computational Chemistry at the Hylleraas Center for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway. His research focuses on developing advanced computational methods in quantum chemistry, particularly for studying relativistic effects in molecular systems and spectroscopic phenomena. Dr. Konecny's research interests span several cutting-edge areas of theoretical chemistry: Relativistic quantum chemistry methods for heavy elements Time-dependent density functional theory (TDDFT) for spectroscopy Quantum electrodynamical effects in molecular systems X-ray absorption spectroscopy near L- and M-edges Chiroptical spectroscopy and electronic circular dichroism Real-time propagation methods for electronic structure calculations His recent publications demonstrate a strong focus on bridging the gap between computational efficiency and accuracy in relativistic quantum chemistry. Konecny has made significant contributions to the development of two-component methods (particularly X2C Hamiltonians) that capture relativistic effects with near four-component accuracy but at substantially lower computational cost. His work has important applications in X-ray spectroscopy, attosecond physics, and the emerging field of polaritonic chemistry where molecular systems interact strongly with confined light fields. Dr. Konecny is an active contributor to the ReSpect program package, an open-source software for relativistic electronic structure calculations. His methodological developments have enabled more accurate simulations of spectroscopic properties for molecules containing heavy elements, which has implications for materials science, catalysis, and understanding fundamental quantum phenomena.

Toni Maierمشاهده پروفایل

پژوهشگر

• Quantum Chemistry
• Density Functional Theory
• Computational Chemistry
• +۲ مورد دیگر

Dr. Toni Maier is a postdoctoral researcher at the Institute of Physical and Theoretical Chemistry within the Faculty of Life Sciences at the Technical University of Braunschweig. His academic career spans institutions in Germany, Japan, and the United States, with expertise in quantum chemistry, density functional theory (DFT), and relativistic effects in electronic structure calculations. PhD in Chemistry from Technical University of Berlin (2012–2016) Diploma in Chemistry from Humboldt University of Berlin (2007–2012) Dr. Maier's research focuses on the development of exchange-correlation functionals in DFT, including local and range-separated hybrid functionals, and their application to electronic and vibronic spectra. He also specializes in relativistic quantum chemistry, particularly within exact two-component theory, and the optimization of computational methods like integral screening and semi-numerical integration. His publications highlight advancements in local hybrid functionals for time-dependent DFT (TDDFT), relativistic DFT, and the theoretical characterization of chemical systems. Recent work includes protocols for screening singlet fission chromophores. Feodor Lynen Return Fellowship (2019–2020) JSPS Postdoctoral Fellowship (2017–2019) Elsa-Neumann Scholarship (2013–2016) Dr. Maier's collaborations with Prof. Martin Kaupp, Prof. Hiromi Nakai, and Prof. Christoph Jacob have driven innovations in quantum chemical program development and theoretical modeling of electronic properties.

Carsten Ullrichمشاهده پروفایل

استاد

• Condensed Matter Theory
• Time-dependent Density-Functional Theory
• Electronic Excitations
• +۳ مورد دیگر

Carsten Ullrich is a Curators' Distinguished Professor in the Department of Physics and Astronomy at the University of Missouri, College of Arts and Science. His research focuses on time-dependent density-functional approaches for electronic excitations in materials, with particular emphasis on excitons in semiconductors and spin-dependent transport in nanostructures. Education includes a PhD from Universität Würzburg, Germany. Research interests center on developing new methodologies in Density-Functional Theory (DFT) and Time-Dependent Density-Functional Theory (TDDFT) to study excitation processes in materials. Key areas include computational approaches for excitonic binding energies, charge-transfer excitations in organic semiconductors, and spin-plasmon excitations in quantum wells. Recent publications demonstrate a strong focus on stability analysis of functional approaches in TDDFT, excitonic effects in materials, and advanced computational methods for spin dynamics. The research consistently bridges theoretical physics with practical applications in semiconductor technology.

Arno Schindlmayrمشاهده پروفایل

استاد

• Many-Body Theory
• Solid-State Physics
• Computational Physics
• +۵ مورد دیگر

Prof. Arno Schindlmayr is a Professor of Theoretical Physics at the University of Paderborn's Department of Physics, Faculty of Natural Sciences. He leads the 'Many-Body Theory of Solids' research group and is a member of the Transregional Collaborative Research Centre TRR 142 on Tailored Nonlinear Photonics. His work focuses on quantum-mechanical electron correlations in solids using many-body perturbation theory and time-dependent density-functional theory, with applications to optoelectronic materials like lithium niobate and nonlinear optical crystals. Schindlmayr is also actively involved in education innovation, winning the 'Golden Chalk' award for teaching excellence and developing e-learning-integrated courses like 'Computer Physics' which received the Advanced E-Learning Label. His research group collaborates on projects involving CeOPP (Center for Optoelectronics and Photonics) and contributes to both fundamental theory and applied material science. Education and Academic Roles: Head of Many-Body Theory Research Group Member of TRR 142 Management Deputy Chair of Teaching Quality Committee Continuing Education in Higher Education Didactics Research Interests: Quantum many-body effects in solids Nonlinear optical phenomena Polaron physics and exciton dynamics First-principles computational methods (GW, TDDFT) Electronic structure of functional materials Teaching Highlights: 'Vielteilchentheorie der Festkörper' (Many-Body Theory of Solids) Innovative 'Computer Physics' course with integrated programming projects Recipient of student-voted 'Golden Chalk' award Grants and Projects: Leading TRR 142 subprojects on nonlinear photonics materials DFG-funded studies on lithium niobate polarons Labs/Teams: Many-Body Theory Group at CeOPP Cross-disciplinary photonics collaborations

• Theoretical and Computational Chemistry
• Supramolecular Chemistry
• Nanotechnologies
• +۳ مورد دیگر

Oscar Baseggio (Staff/Student ID: 18235) is a member of the Computational Spectroscopy Group at the Department of Chemical and Pharmaceutical Sciences, University of Trieste. His research focuses on theoretical and computational methods for studying electronic excited states in molecular systems adsorbed on surfaces and metal nanoparticles. Key affiliations: Computational Spectroscopy Group (active member) Research areas: Supramolecular Chemistry and Nanotechnologies, Theoretical and Computational Chemistry His work involves Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations to simulate spectroscopic properties like NEXAFS spectra. Recent studies include amino-mediated molecular interactions on gold surfaces and modeling of adsorbate systems using cluster and periodic approaches. Notable activities include collaborations with the Elettra Synchrotron radiation laboratory (ALOISA beamline). Publications demonstrate expertise in computational challenges related to core excitation processes and adsorbate-substrate interactions. Scientific contributions: Spectroscopic simulation methodologies, molecular adsorption studies, excited state calculations

Florent Calvayracمشاهده پروفایل

استاد

• Computational Physics
• Theoretical Chemistry
• Nanomagnetism
• +۳ مورد دیگر

Florent Calvayrac is a Professor at Le Mans University, affiliated with the Faculty of Science and Technology. He leads the Nanomagnetism and Modeling Team, focusing on advanced computational methods in materials science and physics. His role as Director of the Faculty of Science and Technology (2020-2025) underscores his leadership in academic governance. Research Focus: Numerical physicochemistry, ab initio and phenomenological calculations, density functional theory (DFT) applications to crystals and nanostructures, time-dependent DFT (TDDFT), and molecular dynamics. Contact: florent.calvayrac@univ-lemans.fr

Robert J. Caveمشاهده پروفایل

استاد

• Theoretical Chemistry
• Quantum Chemistry
• Electronic Structure Theory
• +۵ مورد دیگر

Robert J. Cave is a Professor of Chemistry at Harvey Mudd College, specializing in theoretical and computational chemistry. He holds a B.S. from Michigan State University and a Ph.D. from the California Institute of Technology. His research focuses on electronic structure theory, electron transfer processes, and quantum chemistry applications, particularly in understanding molecular reactivity and excited states. He has advised numerous undergraduate researchers, many of whom contributed to high-impact publications. Key research interests include electronic coupling elements in electron transfer, density functional theory (DFT) applications, and diabatization methods for spectroscopic studies. His work integrates computational methods with experimental insights to explore systems like porphyrin oligomers, coumarins, and alkane chains. He has secured significant funding through grants from the National Science Foundation (NSF), Camille & Henry Dreyfus Foundation, and Petroleum Research Fund. Cave teaches courses ranging from General Chemistry to advanced topics in thermodynamics, quantum mechanics, and physical chemistry. He emphasizes undergraduate research, often involving students in cutting-edge projects. Notable collaborations include work with the Vosburg and Daub groups on organic reaction mechanisms. His contributions have been recognized with the Camille and Henry Dreyfus Teacher-Scholar Award.

Yihan Shaoمشاهده پروفایل

دانشیار

• Biochemistry
• Computational Chemistry
• Quantum Mechanics
• +۷ مورد دیگر

Yihan Shao is an Associate Professor in the Department of Chemistry and Biochemistry at the University of Oklahoma. He holds a B.S. from Nanjing University (1993) and a Ph.D. from UC Berkeley (2002). Prior to OU, he served as a Principal Scientist at Q-Chem Inc. (2002–2016). His research focuses on computational chemistry applications, theory, and software development, particularly in enzyme reactions, photochemical processes, and polariton chemistry. Key areas include free energy simulations, quantum mechanical phenomena in complex environments, and molecular modeling using QM/MM approaches. Shao leads a research group producing impactful work in Enzyme catalysis mechanisms (e.g., CRISPR-Cas9) Photochemical reactions in photon cavities Development of machine learning potentials His work has been supported by grants such as the NIH R35 and NSF awards. Shao has advised numerous students and collaborators, including notable achievements like Xiaoliang Pan’s 2019 PCCP HOT Article and Junjie Yang’s 2021 JCP Editor’s Pick. His lab also contributes to software advancements, including the Q-Chem package and CHARMMing interface. Current projects include polariton chemistry simulations and enzyme reaction modeling. Scientific awards include the 2018 Ralph E. Powe Junior Faculty Enhancement Award and grants for spin-crossing reactions and polariton chemistry. Shao’s research bridges theory and application, addressing challenges in quantum processes and chemical systems.