G. Pohl, L. Mones and L. Turi (2016) Excess electrons in methanol clusters: Beyond the one-electron picture. J Chem Phys 145, 164313.

L. Mones, N. Bernstein and G. Csanyi (2016) Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression. J Chem Theor Comp 12, 5100.

D. Packwood, J. Kermode, L. Mones, N. Bernstein, J. Woolley, N. Gould, C. Ortner and G. Csanyi (2016) A universal preconditioner for simulating condensed phase materials. J Chem Phys 144 (16) 164109.


L Mones, A. Jones, A. W. Gotz, T. Laino, R. C. Walker, B. Leimkuhler, G. Csanyi and N. Bernstein (2015) The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J Comp Chem 36 (9) 633.


M. Fuxreiter and L. Mones (2014) The role of reorganization energy in rational enzyme design. Curr Opin Chem Biol 21 34.


Cs. Varnai, N. Bernstein, L. Mones and G. Csanyi (2013) Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution. J Phys Chem B 117 (40) 12202.

L. Mones, W.-J. Tang and J. Florian (2013) EVB Simulations of the Chemical Mechanism of ATP to cAMP Conversion by Anthrax Edema Factor. Biochemistry 52 (40) 2672.

A. Labas, E. Szabo, L. Mones and M. Fuxreiter (2013) Optimization of reorganization energy drives evolution of the designed Kemp eliminase KE07. BBA - Proteins and Proteomics 1834 (5) 908.


L. Mones and G. Csanyi (2012) Topologically Invariant Reaction Coordinates for Simulating Multistate Chemical Reactions. J Phys Chem B 116 (51), 14876.


L. Mones, P. J. Rossky and L. Turi (2011) Quantum-classical simulation of electron localization in negatively charged methanol clusters. J Chem Phys 135, 84501.


L. Mones, P. J. Rossky and L. Turi (2010) Analysis Of Localization Sites for An Excess Electron In Neutral Methanol Clusters Using Approximate Pseudopotential Quantum-Mechanical Calculations. J Chem Phys 133, 144510.

L. Mones and L. Turi (2010) A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol. J Chem Phys 132 (15), 154507.


V. Pingoud, W. Wende, P. Friedhoff, M. Reuter, J. Alves, A. Jeltsch, L. Mones, M. Fuxreiter, A. Pingoud (2009) On the divalent metal ion dependence of DNA cleavage by restriction endonucleases of the EcoRI family. J Mol Biol 393, 140.

L. Mones, P. Kulhanek, I. Simon, A. Laio, M. Fuxreiter (2009) Egap as a universal reaction coordinate for simulation of chemical reactions. J Phys Chem B 113, 7867.


L. Mones, P. Kulhanek, J. Florian, I. Simon, M. Fuxreiter (2007) Probing the Two-Metal ion Mechanism in the Restriction Endnonuclease BamHI. Biochemistry 46, 14514.

L. Mones, I. Simon, M. Fuxreiter (2007) Metal sites at the active site of BamHI can conform to a one-ion mechanism. Biol Chem 388 (1) 73.

Book chapters


M. Fuxreiter and L. Mones (2017) The Empirical Valence Bond Approach as a Tool for Designing Artificial Catalysts. in Theory and Applications of the Empirical Valence Bond Approach: From Physical Chemistry to Chemical Biology edited by F. Duarte and S. C. L. Kamerlin, foreword by A. Warshel, John Wiley & Sons


N. Bernstein, I. Solt, L. Mones, Cs. Varnai, S. A. Winfield, G. Csanyi (2014) Adaptive and Accurate Force-Based QM/MM Calculations. in Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods edited by M. Fuxreiter, CRC Press