Researcher Portfolio

 
   

von Lilienfeld, Otto A.

Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, BCH, CH-1015 Lausanne, Switzerland, MPI for Polymer Research, Max Planck Society, NYU, Dept Chem, New York, NY 10003 USA, Sandia Natl Labs, Adv Device Technol Dept, Albuquerque, NM 87185 USA, Univ Basel, Inst Phys Chem and Natl Ctr Computat Design & Discovery Novel Mat (MARVEL), Dept Chem, CH-4056 Basel, Switzerland  

 

Researcher Profile

 
Position: NYU, Dept Chem, New York, NY 10003 USA
Position: Ecole Polytech Fed Lausanne, Inst Sci & Ingn Chim, BCH, CH-1015 Lausanne, Switzerland
Position: Univ Basel, Inst Phys Chem and Natl Ctr Computat Design & Discovery Novel Mat (MARVEL), Dept Chem, CH-4056 Basel, Switzerland
Position: MPI for Polymer Research, Max Planck Society
Position: Sandia Natl Labs, Adv Device Technol Dept, Albuquerque, NM 87185 USA
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons48935

Publications

 
 
 : Bereau, T., DiStasio, R. A., Tkatchenko, A., & von Lilienfeld, O. A. (2018). 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. doi:10.1063/1.5009502. [PubMan] : Misra, M., Andrienko, D., Baumeier, B., Faulon, J. L., & von Lilienfeld, O. A. (2011). Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation, 7(8), 2549-2555. [PubMan] : Marcon, V., von Lilienfeld, O. A., & Andrienko, D. (2007). Tuning electronic eigenvalues of benzene via doping. The Journal of Chemical Physics, 127(6): 064305. doi:10.1063/1.2752811. [PubMan] : von Lilienfeld, O. A., & Andrienko, D. (2006). Coarse-grained interaction potentials for polyaromatic hydrocarbons. The Journal of Chemical Physics, 124(5): 054307. doi:10.1063/1.2162543. [PubMan] : von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., & Sebastiani, D. (2005). Variational optimization of effective atom centered potentials for molecular properties. The Journal of Chemical Physics, 122(1): 014113. doi:10.1063/1.1829051. [PubMan] : von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., & Sebastiani, D. (2005). Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Physical Review B, 71(19): 195119. doi:10.1103/PhysRevB.71.195119. [PubMan] : von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U., & Sebastiani, D. (2004). Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Physical Review Letters, 93(15): 153004. doi:10.1103/PhysRevLett.93.153004. [PubMan]