Compositional changes and quantum chemistry

These studies deal with the direct influence of chemical composition on quantum mechanical observables, such as total potential energy, electronic eigenvalues, or intermolecular interactions. We use various electronic-structure levels of theory implemented in various software packages for this. One of them being quantum Monte Carlo .

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)

Machine learning in chemical compound space

In this line of work, we use statistics and large data sets of chemical compounds to construct analytical models of quantum mechanical properties. More information can be found on the quantum machine homepage.

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 (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) (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) (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)

Many-body van der Waals forces

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).

Optimized atom centered potentials and pseudopotentials

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) (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)