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Karoly Nemeth

Karoly Nemeth, Ph.D.

Adjunct Professor of Physics


M.Sc. Chemistry (1992, Eotvos University, Budapest, Hungary)
Ph.D. Theoretical and Computational Chemistry (1996, Eotvos University, Budapest, Hungary)


  • Theoretical and computational chemistry, physics and materials science


  • K. Nemeth: Functionalized Boron Nitride Materials as Electroactive Species in Electrochemical Energy Storage Devices, patent pending, WO/2015/006161, PCT/US2014/045402.
  • K. Nemeth, M. van Veenendaal and G. Srajer: Electrochemical Energy Storage Device Based on Carbon Dioxide as Electroactive Species. US-8389178, filed on Sept. 10, 2010, USPTO-allowed Dec. 12, 2012, issued March 5, 2013.


K. Nemeth: Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-LixBN2 (1 ⩽ x ⩽ 3), J. Chem. Phys. 141, 054711 (2014).

K. Nemeth: Materials design by quantum-chemical and other theoretical/computational means: Applications to energy storage and photoemissive materials, International Journal of Quantum Chemistry, 114, 1031 (2014), DOI: 10.1002/qua.24616

T.C. Droubay, S.A. Chambers, A.G. Joly, W.P. Hess, K. Németh, K.C. Harkay, and L. Spentzouris: Metal-insulator photocathode heterojunction for directed electron emission, Physical Review Letters, 112, 067601 (2014).

K. Nemeth, G. Srajer: CO2/oxalate Cathodes as Safe and Efficient Alternatives in High Energy Density Metal-Air Type Rechargeable Batteries, RSC Adv. 4, 1879 (2014)

K. Nemeth, B. Shyam, K. W. Chapman, M. Balasubramanian, G. Srajer et al., Efficient Simultaneous Reverse Monte Carlo Modeling of Pair-Distribution Functions and EXAFS Spectra of Crystalline Disordered Materials, Journal of Chemical Physics, 136, 074105 (2012).

K. Nemeth, K. C. Harkay, M. van Veenendaal, L. Spentzouris, M. White, K. Attenkofer and G. Srajer: High-Brightness Photocathodes through Ultrathin Surface Layers on Metals, Physical Review Letters, 104, 046801 (2010).

K. Nemeth, M. Challacombe and M. van Veenendaal: The Choice of Internal Coordinates in Complex Chemical Systems, Journal of Computational Chemistry, 31, 2078-2086 (2010).

K. Nemeth, B. Shen, Y. Li, H. Sheng, R. Crowell, K. C. Harkay and J. R. Cary: Laser-Driven Coherent Betatron Oscillation in a Laser-Wakefield Cavity, Physical Review Letters, 100, 095002 (2008).

K. Nemeth, M. Challacombe: Geometry optimization of crystals by the quasi-independent curvilinear coordinate approximation, Journal of Chemical Physics, 123, 194112, (2005).

K. Nemeth, M. Challacombe: The Quasi-Independent  Curvilinear Coordinate Approximation for geometry optimization Journal of Chemical Physics, 121, 2877-2885, (2004).

K. Nemeth, O. Coulaud, G. Monard, and J. G. Angyan: An efficient method for the coordinate transformation problem of massively three-dimensional networks, Journal of Chemical Physics, 114, 9747-9753, (2001).

K. Nemeth, O. Coulaud, G. Monard, and J. G. Angyan: Linear scaling algorithm for the coordinate transformation problem of molecular geometry optimization, Journal of Chemical Physics, 113, 5598, (2000).

K. Nemeth and G. E. Scuseria: Linear Scaling Density Matrix Search based on Sign Matrices, Journal of Chemical Physics, 113, 6035, (2000).

Complete list of publications and citation statistics through Google Scholar

Scientific Software

MMSR, A Reverse Monte Carlo code for the simultaneous atomistic modeling of PDF and EXAFS data of disordered materials. Author: Karoly Nemeth (with some help from Valery Weber, IBM Zurich). Length: about 7000 lines of Fortran-90 code. Argonne National Laboratory, software IP registration #SF-12-032.

FreeON, A program suite for O(N) SCF theory and ab initio molecular dynamics Authors: Matt Challacombe, Eric Schwegler, C.J. Tymczak, Chee Kwan Gan, Karoly Nemeth, Valery Weber, Anders Niklasson, Nicholas Bock and Graeme Henkelman, software available under General Public License ( Contribution: about 10000 lines of Fortran-90/95 code for linear scaling geometry optimization and some more for related sparse matrix technology.

Illustrations from Presentations/Publications

Illustrations from Presentations/Publications

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