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.

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)

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).

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).

12
"Tuning electronic eigenvalues of benzene via doping", V. Marcon, OAvL, D. Andrienko,

*J. Chem. Phys.* ** 127 ** 064305 (2007)
(highlighted by VJBIO).

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).

7
"Molecular grand-canonical ensemble density functional theory and
exploration of chemical space", OAvL and M. E. Tuckerman,

*J. Chem. Phys.* **125** 154104 (2006).

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)

36 "Fingerprint representation of molecules: Fourier series of radial distribution functions as descriptor for machine learning across chemical compound space",
OAvL, M. Rupp, A. Knoll

submitted
*arxiv.org/abs/1307.2918* ** ** (2013)

35 "Assessment and validation of machine learning methods for predicting molecular atomization energies",
K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, OAvL, A. Tkatchenko, K-R. Mueller

*accepted in J Chem Theory Comput* ** ** (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)

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

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)

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)

30 "Collective many-body van der Waals interactions in molecular systems",
R. A. DiStasio, OAvL, A. Tkatchenko

*PNAS* ** 109 ** 14791-14795 (2012)

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).

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).

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)

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).

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).

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).

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).

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)

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)