Welcome!
I'm working part time as a consulting computational scientist at the Argonne Leadership Computing Facility. In my main position I am a assistant professor (funded by the Swiss National Science Foundation) for computational chemistry at the physical chemistry institute in the Chemistry Department at the University of Basel. Loosely speaking, my research deals with the development and application of algorithms enabling rational compound design (RCD) from first principles, i.e. the virtual identification and optimization of interesting materials/catalysts/drugs, involving areas and topics such as chemical space, (molecular) grand-canonical ensemble (density functional) theory, multi-scaling schemes, statistical mechanics (using electronic, atomistic, coarse-grained & empirical force-fields), molecular dynamics, defects, (molecular) crystals, surface chemistry, nano-objects etc. Here is a little overview talk: Multiscale schemes for the predictive description and virtual engineering of materials . My work is mostly based on combined statistical mechanics and electronic structure theory software, such as CPMD, SeqQuest, VASP, abinit, octopus, LAMMPS, QUANTUM ESPRESSO, and others.

See my linkedin-profile for more info.

See the von Lilienfeld-PRIZE for info on how to win an ounce of gold.

See the The Quantum Machine homepage for our Machine Learning collaboration on Quantum Chemistry.

The Navigating Chemical Compound Space 2011 spring program took place at IPAM, get the corresponding poster, read the subsequent IPAM newsletter.

Press coverage

May 2013: ACS Award
Materials Views reports on OpenEye's ``Thomas Kuhn Paradigm Shift Award'' here,

Feb 2012: Molecules from scratch without the fiendish physics
The New Scientist reports on our Machine Learning work published in PRL here,
and so does Kurzweil here.

DEC 2011: Artificial intelligence for quantum chemistry
Chemistry World from the Royal Chemical Society reports on our Machine Learning work accepted in PRL here.

Publications

See also my Researcher ID for publication and citation metrics.

2013




34. "Machine Learning of Molecular Electronic Properties in Chemical Compound Space", G. Montavon, M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K-R. Mueller, OAvL,
    accepted to appear in the ``Novel Materials Discovery'' issue, guest edited by R. Caflisch, G. Ceder, M. Scheffler, and E. Wang, New Journal of Physics (2013) arxiv.org/abs/1305.7074 (2013)
33. "Force correcting atom centered potentials for generalized gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons", OAvL
    Mol. Phys. (2013) arxiv.org/abs/1301.3225 (2013)
32. Tutorial review on "First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties", OAvL
    Int. J. Quantum Chem. 113 1676 (2013)
    Note that lambda in fig 6.b should in fact be the square root of lambda. Thanks to Qing-Long Liu for the following corrections: (i) Page 5, last sentence of first paragraph in right column: [63] should be [64]. (ii) Page 8, left column, third line: NH2 should be NH.

    2012

    
    
    
31. "Learning Invariant Representations of Molecules for Atomization Energy Prediction", G. Montavon, K. Hansen, S. Fazli, M. Rupp, F. Biegler, A. Ziehe, A. Tkatchenko, OAvL, K.-R. Mueller, Advances in Neural Information Processing Systems 449-457 25 (2012)
    Editors: P. Bartlett and F.C.N. Pereira and C.J.C. Burges and L. Bottou and K.Q. Weinberger,
30. "Collective many-body van der Waals interactions in molecular systems", R. A. DiStasio, OAvL, A. Tkatchenko
    PNAS 109 14791-14795 (2012)
29. "Reply to Comment on ``Fast and accurate modeling of molecular atomization energies with machine learning''", M. Rupp, A. Tkatchenko, K.-R. Mueller, OAvL
    Phys. Rev. Lett. 109 059802 (2012)
28. "Fast and accurate modeling of molecular atomization energies with machine learning", M. Rupp, A. Tkatchenko, K.-R. Mueller, OAvL
    Phys. Rev. Lett. 108 058301 (2012) arxiv.org/abs/1109.2618E (2011)

    2011

    
    
    
27. "Molten salt eutectics from atomistic simulations" S. Jayaraman, A. P. Thompson, OAvL, Rapid Communication in
    Phys. Rev. E 84 030201 (2011)
26. "Path integral computation of quantum free energy differences due to alchemical transformations involving mass and potential" A. Perez, OAvL
    J. Chem. Theory Comput. 7 2358 (2011)
25. "Towards quantitative structure-property relationships for charge transfer rates of polycyclic aromatic hydrocarbons" M. Misra, D. Andrienko, B. Baumeier , J.-L. Faulon, OAvL
    J. Chem. Theory Comput. 7 2549 (2011)

    2010

    
    
    
24. "Alchemical derivatives of reaction energetics", D. Sheppard, G. Henkelman, OAvL
    J. Chem. Phys. 133 084104 (2010)
23. "Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects", A. Perez, M. E. Tuckerman, H. P. Hjalmarson, OAvL,
    J. Am. Chem. Soc. 132 11510 (2010).
22. "Two and three-body interatomic dispersion energy contributions to binding in molecules and solids", OAvL, A. Tkatchenko,
    J. Chem. Phys 132 234109 (2010) (highlighted by VJBIO).
21. "Long range interactions in nanoscale sciences", R. H. French, V. A. Parsegian, R. Podgornik, R. F. Rajter et al.,
    Rev. Mod. Phys 82 1887 (2010) (highlighted by VJNANO).
20. "Translation of Walter Noll's ``Derivation of the Fundamental Equations of Continuum Thermodynamics from Statistical Mechanics''", R. B. Lehoucq, OAvL,
    Journal of Elasticity 100 5 (2010).
19. "Molecular simulation of the thermal and transport properties of three alkali nitrate salts", S. Jayaraman, A. P. Thompson, OAvL, E. J. Maginn,
    Ind. Eng. Chem. Res. 49 559 (2010).

    2009

    
    
    
18. "Simple intrinsic defects in gallium arsenide", P. A. Schultz and OAvL,
    Modelling Simul. Mater. Sci. Eng. 17 084007 (2009). (In focus issue: Challenges for first-principles based properties of defects in semiconductors and oxides)
17. "Accurate ab initio energy gradients in chemical compound space", OAvL,
    J. Chem. Phys. 131 164102 (2009).
16. "Ab initio molecular dynamics calculations of ion hydration free energies", K. Leung, S. B. Rempe and OAvL,
    J. Chem. Phys. 130 204507 (2009) (highlighted by VJBIO).

    2008

    
    
    
15. "Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems", A. Tkatchenko and OAvL,
    Phys. Rev. B 78 045116 (2008).
14. "Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials", OAvL and P. A. Schultz,
    Phys Rev B 77 115202 (2008).

2007




13. "Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT", I-C. Lin, OAvL, M. D. Coutinho-Neto, I. Tavernelli, U. Rothlisberger,
    J. Phys. Chem. B 111 14346 (2007).
12. "Tuning electronic eigenvalues of benzene via doping", V. Marcon, OAvL, D. Andrienko,
    J. Chem. Phys. 127 064305 (2007) (highlighted by VJBIO).
11. "Study of weakly bonded carbon compounds using dispersion corrected density functional theory", E. Tapavicza, I-C. Lin, OAvL, I. Tavernelli, M. D. Coutinho, U. Rothlisberger,
    J. Chem. Theory Comput. 3 1673 (2007).
10. "Spectroscopic properties of CCl₃F calculated by density functional theory", OAvL, C. Leonard, N. C. Handy, S. Carter, M. B. Willeke, M. Quack,
    Phys. Chem. Chem. Phys. 9 5027 (2007).
9. "Library of dispersion corrected atom centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ar and Kr", I-C. Lin, M. D. Coutinho-Neto, C. Felsenheimer, OAvL, I. Tavernelli and U. Rothlisberger,
   Phys. Rev. B 75 205131 (2007).
8. "Alchemical variation of intermolecular energies according to molecular grand-canonical ensemble density functional theory", OAvL and M. E. Tuckerman,
   J. Chem. Theory Comput. 3 1083 (2007).

2006




7. "Molecular grand-canonical ensemble density functional theory and exploration of chemical space", OAvL and M. E. Tuckerman,
   J. Chem. Phys. 125 154104 (2006).
6. "Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory", A. Tkatchenko and OAvL,
   Phys. Rev. B 73 153406 (2006).
5. "Coarse-grained interaction potentials for polyaromatic hydrocarbons", OAvL and D. Andrienko,
   J. Chem. Phys. 124 054307 (2006).

2005




4. "Variational particle number approach for rational compound design", OAvL, R. Lins, U. Rothlisberger,
   Phys. Rev. Lett. 95 153002 (2005) (cover article). (highlighted by VJBIO)
3. "Performance of optimized atom centered potentials for weakly bonded systems using density functional theory", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani,
   Phys. Rev. B 71 195119 (2005). (highlighted by VJBIO)
2. "Variational optimization of effective atom centered potentials for molecular properties", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani,
   J. Chem. Phys. 122 14113 (2005). (highlighted by VJBIO)

2004




1. "Optimization of effective atom centered potentials for London dispersion forces in density functional theory", OAvL, I. Tavernelli, U. Rothlisberger, D. Sebastiani,
   Phys. Rev. Lett. 93 153004 (2004). (highlighted by VJBIO)

Collaborators -- outside ANL

• Dr. Matthias Rupp, Technical University Berlin
  
• Prof. Klaus-Robert Mueller, Technical University Berlin
  
• Prof. Ralf Drautz, Interdisciplinary Centre for Advanced Materials Simulation
  
• Prof. Sameer Varma, Illinois Institute of Technology
  
• Prof. Ed Maginn, University of Notre Dame
  
• Prof. Koichi Yamashita, University of Tokyo
  
• Prof. Graeme Henkelman, University of Texas Austin
  
• Dr. Aidan Thompson, Sandia National Laboratory
  
• Dr. Peter A. Schultz, Sandia National Laboratory
  
• Dr. Ann E. Mattsson, Sandia National Laboratory
  
• Dr. Kevin Leung, Sandia National Laboratory
  
• Dr. Alexandre Tkatchenko, Fritz-Haber Institute
  
• Dr. Denis Andrienko, Max-Planck Institute
  
• Prof. Mark Tuckerman, NYU
• Dr. Ari P. Seitsonen, Institute of Physical Chemistry, University of Zurich
• Priv.-Doz. Daniel Sebastiani, Free University Berlin
  
• Prof. Ursula Rothlisberger, EPF Lausanne
• Dr. Celine Destandau-Leonard, Universite de Marne la Vallee

Curriculum

Jul 2013--- SNF Professor at Institute of Physical Chemistry, Department of chemistry University of Basel, Switzerland.
Dec 2011--- Fellow at Computation Institute at University of Chicago, Illinois.
Feb 2011--- Assistant Computational Scientist in the Argonne Leadership Computing Facility at Argonne National Laboratories, Illinois.
2010-2011 Senior Member of Technical Staff in the Surface and Interface Sciences Department at Sandia National Laboratories, New Mexico.
2007-2010 Truman Fellow in the Multiscale Dynamic Material Modeling Department at Sandia National Laboratories, New Mexico.
Spring 2007 Postdoctoral Research Fellow with Denis Andrienko (projectleader in Prof. K. Kremer's Theory of Polymers group), MPI Mainz, Germany.
2005-2007 Postdoctoral Research Fellow with Mark Tuckerman, Chemistry Department, NYU, New York.
Fall 2005 Postdoctoral Research Fellow at IPAM, UCLA, Los Angeles.
2002-2005 Doctoral studies, Roethlisberger group, ETH Zuerich /EPF Lausanne, Switzerland. Download my doctoral thesis (EPFL).
Fall 2001 Photoacoustics research project in the Sigrist group, Institute for Quantum Electronics, Physics Department, ETH Zuerich, Switzerland.
Spring 2001 Erasmus exchange diploma thesis in the group of Prof. N. C. Handy at the University of Cambridge, UK, and in the group of Prof. M. Quack, Laboratory of Physical Chemistry, ETH Zuerich, Switzerland. Download my diploma thesis (ETHZ/University of Cambridge).
1999-2001 Undergraduate chemistry studies at the Chemistry Department, ETH Zuerich, Switzerland.
1998-1999 ECPM, Strasbourg, France.
1996-1998 Chemie Fakultaet, Universitaet Leipzig, Germany.
1992-1996 Grimmelshausen Gymnasium Gelnhausen, Gelnhausen, Germany.



Useful

• useful shell commands
  
• C-shell
  
• tcsh.org
  
• xmgrace
  
• units and constants
  

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