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Karoly Nemeth

Karoly Nemeth, Ph.D.

Research 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, A. M. Danby and B. Subramaniam: Synthesis of Oxygen and Boron Trihalogenide Functionalized Two-Dimensional Layered Materials in Pressurized Medium, patent pending, PCT/US17/31579 (priority date May 8, 2016), assignees: Boron Nitride Power LLC and The University of Kansas.

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.


F. Zhang, K. Nemeth*, J. Bareno, F. Dogan, I. D. Bloom, L. L. Shaw*: Experimental and Theoretical Investigations of Functionalized Boron Nitride as Electrode Materials for Li-ion Batteries, RSC Advances, 6, 27901-27914 (2016).

K. Nemeth*: Metallic and Semiconducting 1D Conjugated Polymers Based on -S-CC- Repeating Units in Poly(Sulfur Acetylide), Theoretical Chemistry Accounts, 134, 109 (2015).

K. Nemeth*, A. K. Unni, C. Kalnmals, C. U. Segre, J. Kaduk, I. D. Bloom, V. A. Maroni: The Synthesis of Ternary Acetylides with Tellurium: Li2TeC2 and Na2TeC2; RSC Advances, 5, 55986 (2015).

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.