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Peter KratzerView profile

Professor

• Computational Materials Physics
• Electronic Structure Theory
• Statistical Physics
• +5 more

Prof. Dr. Peter Kratzer leads a research group at the Faculty of Physics, University of Duisburg-Essen. His work focuses on computational materials physics using first-principified electronic structure theory and statistical physics. Current research projects include ab initio simulations of electronic excitation/relaxation (Project B02) and unified theoretical descriptions of electron relaxation (Project B07). He contributes to international collaborations like the 2D-Mature Graduate School , optimizing fabrication methods for transition metal chalcogenides and heterostructures. Research Interests His group investigates ultrafast electron dynamics in low-dimensional systems, defect physics in 2D materials, and quantum transport phenomena. They develop methods combining time-dependent DFT with Ehrenfest dynamics and Landauer-Büttiker transport theory. Publication Trends Recent works (2024-2017) emphasize electronic excitation in surfaces , defect engineering in Janus materials , and substrate screening effects on 2D optical properties . Methodologically, they integrate quantum mechanical calculations with experimental validation. Teaching Activities Offers include Advanced Quantum Mechanics , Thermoelectric Systems , and Density Functional Theory Seminars for graduate students. Contact Information Office: Room MG 371, University of Duisburg-Essen (Lotharstraße 1, 47048 Duisburg, Germany) Phone: +49 203 3793313 Email: peter.kratzer@uni-duisburg-essen.de

Rosa Di FeliceView profile

Professor

• Computational Biology
• Quantum Computing
• Nanoscience
• +7 more

Rosa Di Felice is a Professor of Physics and Astronomy and Quantitative and Computational Biology at the University of Southern California. Her career spans prestigious roles at institutions including CNR-NANO Institute (Modena, Italy) and Xerox Palo Alto Research Laboratory. She specializes in computational methods bridging quantum physics and biology. PhD in Physics, University of Rome Tor Vergata (1992-1995) BSc/MSc in Physics, University of Rome Tor Vergata (Summa cum Laude, 1986-1992) Her research focuses on quantum computing for biological systems , DNA-based nanodevices , and protein-surface interactions . She has pioneered studies on charge transfer in DNA, CRISPR/Cas9 dynamics, and quantum nanomaterials using molecular dynamics and density functional theory. Recent publications highlight quantum algorithms for corrosion inhibition , electrostatics in CRISPR complexes , and topology-driven charge transport in G-quadruplexes . Her work integrates quantum computing , molecular modeling , and nano-bio interfaces . She contributes to scientific leadership as Associate Editor for European Physical Journal B and Scientific Reports , and has organized workshops on quantum computing and DNA nanotechnology.

Jefferson BatesView profile

Associate Professor

• Theoretical Chemistry
• Quantum Chemistry
• Computational Chemistry
• +3 more

Dr. Jefferson Bates serves as Associate Professor in the Department of Chemistry and Fermentation Sciences at Appalachian State University, teaching general and physical chemistry since joining in 2017. His academic trajectory includes postdoctoral research at Temple University (focusing on solid-state chemistry) and Northwestern University. His educational background includes: Ph.D. in Chemical and Material Physics, University of California Irvine (Mentor: Dr. Filipp Furche) Research centers on theoretical and computational chemistry with expertise in density functional theory (DFT) , time-dependent DFT , and many-body perturbation methods . Key contributions involve developing quantum mechanical approaches for predicting UV/Vis spectra and reaction energies, applied to novel lanthanide species and extended metal atom chain (EMAC) complexes. Current work investigates metal-metal bonding and single-molecule magnet phenomena. Recent publications (2019-2022) reveal consistent advancement in electronic structure methodologies, particularly in addressing ground state/excitation energy challenges through TDDFT and GW approximations. Applications span alloy systems (Au-Cu), fluorescent nerve agent sensors, and molecular magnetism, demonstrating interdisciplinary impact across materials science and analytical chemistry. Dr. Bates leads an NSF RUI-funded collaborative project with Dr. Gary Guillet at Furman University, where his computational group characterizes EMAC complexes through electronic structure calculations. This work bridges molecular structure prediction, UV/Vis spectrum modeling, and metal-metal bonding analysis to explain single-molecule magnet behavior. His research operates within a collaborative framework connecting Appalachian State's computational team with Furman University's experimental synthesis group, creating an integrated pipeline for discovering and characterizing novel magnetic materials through combined theoretical-experimental approaches.