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Peter Kroll

Peter Kroll


Office: 353 Chemistry and Physics Building (CPB)
Phone: 817 272 3814
Mentis Profile

University of Heidelberg, 1989
M.S. University of Heidelberg, 1993 
Ph.D. University of Technology Darmstadt, 1996 
Post Doctorate: Cornell University, 1997-99
Habilitation: RWTH Aachen University, 2005

Our group works on various challenges in materials chemistry using computational methods and tools. For instance, we investigate structure and properties of amorphous ceramics and glasses. We generate random network structures of complex multicomponent systems while retaining well-defined chemical order around individual atoms. Subsequently, we compute various properties, including thermochemistry, elastic moduli, vibrational properties and NMR spectra, and compare them to experimental data (if available) or to extract information that supports and enhances experimental investigations.

Combining expertise of structure modeling with interest in quantum dots, we embed nanoclusters in glass matrices and investigate phenomena that originate from a confinement of electrons or that are dominated by interface properties. In this area, we recently started experimental studies of SiC quantum dots, developing a method to synthesize large quantities of these particles.

Another direction we pursue is high-pressure chemistry, where our curerent interest is in structural phase transitions, their mechanisms and barriers. We have some long-standing interest in new nitride compounds and their high-temperature/high-pressure phase diagrams.


Peter Kroll joined the Department of Chemistry and Biochemistry at The University of Texas at Arlington (UTA) in Fall 2007 as an Assistant Professor. He came from RWTH Aachen (Germany) where he was a Heisenberg-Fellow of the German Science Foundation since 2005. In 2011 Peter received tenure and is currently Associate Professor.

Peter studied Mathematics and Physics at the Ruprecht-Karls University of Heidelberg (Germany) and received his “Vordiplom” (equivalent to a B.Sc.) in both subjects in 1989. After a beautiful summer at the CERN, he completed his Physics-Diploma (Masters) in 1993 with a work in Theoretical Elementary Particle Physics. He moved to the Technical University of Darmstadt (Germany) into the Department of Materials Science to pursue his doctoral thesis. Under supervision of Ralf Riedel (TU Darmstadt) and David Pettifor (Oxford University) he combined experimental and computational methods to investigate silicon nitride and silicon carbonitride ceramics. In 1996 he concluded his Thesis with Distinction.

With a research stipend from the German Science Foundation he went to Cornell University to work under supervision of Roald Hoffmann as a post-doc. By him he was introduced into Chemistry, its many varieties and its beauty. In 1999, Peter moved to RWTH Aachen to set up his own research group and pursue a Habilitation. He received his “venia legendi” in Inorganic Chemistry in 2005.

Peter’s work focuses on Computational Chemistry of Solid-State Materials. His major fields of research are ceramics and glasses on one side, and high-pressure chemistry on the other side. He currently investigates ultra-high temperature materials for hypersonic flight, new anode materials for Li-batteries, hard coatings of nitride materials, and has keen interest in phase diagrams of nitride compounds and in mechanisms of phase transformations. His work is currently supported by the NSF and by DARPA.

Some representative publications in various areas of Computational Solid State Chemistry


“First-Principles Calculations and Analysis of 29Si Nuclear Magnetic Resonance Chemical Shifts in Silicon Oxycarbide Ceramics”,
John P. Nimmo and Peter Kroll, J. Phys. Chem. C 2014

"Searching Insight into the Atomistic Structure of SiCO Ceramics",
Peter Kroll, J. Mater. Chem2010, 20, 10528-10534

"Modelling Polymer Derived Ceramics",
Peter Kroll, J. Eur. Ceram. Soc. 2005, 25, 163-174.

High-Pressure Chemistry

"Silicon Monoxide at 1 atm and Elevated Pressure: Crystalline or Amorphous?",
Khalid AlKaabi, Dasari L. V. K. Prasad, Peter Kroll, Neil W. Ashcroft, Roald Hoffmann, J. Am. Chem. Soc., 2014, 136, 3410-3423.

"Nitrogen-rich transition metal nitrides”,
A. Salamat, A.L. Hector, P. Kroll, P.F. McMillan, Coord. Chem. Rev. 2013, 257, 2063-2072.

Compressing the Most Hydrogen-Rich Inorganic Ion,
Georgios Markopoulos, Peter Kroll, and Roald Hoffmann, J. Am. Chem. Soc. 2010, 132, 748-755.

"High-Pressure Synthesis of Crystalline Carbon Nitride Imide, C2N2(NH)",
Elisabeta Horvath-Bordon, Ralf Riedel, Paul F. McMillan, Peter Kroll, Gerhard Miehe, Peter A. van Aken, Andreas Zerr, Peter Hoppe, Olga Shebanova, Ian McLaren, Stefan Lauterbach, Edwin Kroke, and Reinhard Boehler, Angew. Chemie Int. Ed. 2007, 46, 1476-1480.

"Prediction of novel phases of tantalum(V) nitride (Ta3N5) and tungsten(VI) nitride (WN2) attainable through high pressure/high temperature chemical synthesis",
Peter Kroll, Timon Schroeter, and Martina Peters, Angew. Chem. Int. Ed. 2005, 44, 4249-4254.


“Influence of separation of Si nanocrystals embedded in a SiO2 matrix on electronic and optical properties”,
Kaori Seino, Friedhelm Bechstedt, and Peter Kroll, Mat. Sci. Eng. B 2012, 177, 1098-1102.

"Band alignment at a nonplanar Si/SiO2 interface",
Kaori Seino, Friedhelm Bechstedt, Peter Kroll, Phys. Rev. B 2010, 82, 085320.

"Influence of SiO2 matrix on electronic and optical properties of Si nanocrystals",
Kaori Seino, Friedhelm Bechstedt, and Peter Kroll, Nanotechnology, 2009, 20, 135702.

"Shell-like structure of valence band orbitals of silicon nanocrystals in silica glass",
Peter Kroll and Hendrik J. Schulte, phys. stat. sol. (b) 2006, 243, R47-R49.

Silicon Carbide Quantum Dots

"Fabrication of b-SiC quantum dots by photo-assisted electrochemical corrosion of bulk powders”,
Munuve Mwania, Csaba Janáky, Krishnan Rajeshwar, Peter Kroll, Electrochem. Comm. 2013, 37 1–4.


“A Vacuum Ultraviolet Detector for Gas Chromatography”,
Kevin Schug, Ian Sawicki, Doug Carlton, Harold Mcnair, John P. Nimmo, Peter Kroll, Phillip Walsh, Dale Harrison, Anal. Chem. 2014, 86, 8329-8335.

"Magnetism in strained pseudomorphic ultrathin films of fcc 3d-transition metals (Cr, Mn, Fe, Co and Ni) with lateral lattice parameters of bulk fcc-Cu(001) "
Ranber Singh and Peter Kroll, J. Magn. Magn. Mater2009, 321, 2827-2832.

"First principles study of C3N4 carbon nitride nanotubes",
Jose Gracia and Peter Kroll, J. Mater. Chem. 2009, 19, 3020-3026.

"Gold(I) Chloride Coordinated 3-Hexyne",
Jiang Wu, Peter Kroll, and H. V. Rasika Dias, Inorg. Chem. 2009, 48, 423-425. (title page)

Heisenberg-Fellow of the German Science Foundation, 2005-2007

2014 UTA Outstanding Faculty Advisor

2014 College of Science Outstanding Research Award