Navigating Chemical Compound Space 2011 workshop homepage is up at IPAM, get the corresponding poster.

Loosely speaking, my research deals with the development and application of algorithms enabling rational compound design (RCD), 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.

Publications

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. Pérez, 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 SNL

• 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. Alexandre Tkatchenko, Fritz-Haber Institute
  
• Dr. Denis Andrienko & Dr. Valentina Marcon, 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

Sep 2010--- 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, Röthlisberger group, ETH Zürich /EPF Lausanne, Switzerland. Download my doctoral thesis (EPFL).
Fall 2001 Photoacoustics research project in the Sigrist group, Institute for Quantum Electronics, Physics Department, ETH Zürich, 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 Zürich, Switzerland. Download my diploma thesis (ETHZ/University of Cambridge).
1999-2001 Undergraduate chemistry studies at the Chemistry Department, ETH Zürich, Switzerland.
1998-1999 ECPM, Strasbourg, France.
1996-1998 Chemie Fakultät, Universität Leipzig, Germany.
1992-1996 Grimmelshausen Gymnasium Gelnhausen, Gelnhausen, Germany.
-1992 Freie Waldorfschule Wetterau, Bad Nauheim, Germany.

Useful

• useful shell commands
  
• C-shell
  
• xmgrace
  
• units and constants
  

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