Publications of O. Anatole von Lilienfeld

Bereau, T.; DiStasio, R. A.; Tkatchenko, A.; von Lilienfeld, O. A.: Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. The Journal of Chemical Physics 148 (24), 241706 (2018)

Misra, M.; Andrienko, D.; Baumeier, B.; Faulon, J. L.; von Lilienfeld, O. A.: Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation 7 (8), pp. 2549 - 2555 (2011)

Marcon, V.; von Lilienfeld, O. A.; Andrienko, D.: Tuning electronic eigenvalues of benzene via doping. The Journal of Chemical Physics 127 (6), 064305 (2007)

von Lilienfeld, O. A.; Andrienko, D.: Coarse-grained interaction potentials for polyaromatic hydrocarbons. The Journal of Chemical Physics 124 (5), 054307 (2006)

von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: Variational optimization of effective atom centered potentials for molecular properties. The Journal of Chemical Physics 122 (1), 014113 (2005)

von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Physical Review B 71 (19), 195119 (2005)

von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D.: Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Physical Review Letters 93 (15), 153004 (2004)