Items where Author is "von Lilienfeld, O. A."

2018

Fias, S. and Chang, K. Y. S. and von Lilienfeld, O. A.. (2018) Alchemical normal modes unify chemical space. The journal of physical chemistry letters, 10 (1). pp. 30-39.

Tahchieva, D. and Bakowies, D. and Ramakrishnan, R. and von Lilienfeld, O. A.. (2018) Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for DFT. Journal of chemical theory and computation. pp. 1-11.

2016

To Baben, M. and Achenbach, J. O. and von Lilienfeld, O. A.. (2016) Guiding ab initio calculations by alchemical derivatives. Journal of Chemical Physics, 144 (10). p. 104103.

2006

Tkatchenko, A. and von Lilienfeld, O. A.. (2006) Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory. Physical review B: Condensed matter and materials physics, 73 (15). p. 153406.

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

2005

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