Publications

Kilaj, A., Gao, H., Tahchieva, D., Ramakrishnan, R., Bachmann, D., Gillingham, D., von Lilienfeld, O. A., Kuepper, J. and Willitsch, S. (2020) “Quantum-chemistry-aided identification, synthesis and experimental validation of model systems for conformationally controlled reaction studies: separation of the conformers of 2,3-dibromobuta-1,3-diene in the gas phase”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 22(24), pp. 13431–13439. doi: 10.1039/d0cp01396j .   edoc | Open Access
von Rudorff, G. F. and von Lilienfeld, O. A. (2020) “Rapid and accurate molecular deprotonation energies from quantum alchemy”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 22(19), pp. 10519–10525. doi: 10.1039/c9cp06471k.   edoc | Open Access
Zaspel, P., Huang, B., Harbrecht, H. and von Lilienfeld, A. O. (2019) “Boosting quantum machine learning models with multi-level combination technique: Pople diagrams revisited”, Journal of chemical theory and computation. American Chemical Society, 15(3), pp. 1546–1559. doi: 10.1021/acs.jctc.8b00832.   edoc | Open Access
Bereau, T., DiStasio, R. A., Tkatchenko, A. and von Lilienfeld, O. A. (2018) “Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning”, Journal of Chemical Physics. AIP Publishing, 148(24), p. 241706. doi: 10.1063/1.5009502.   edoc
Faber, F. A. ., Christensen, A. S., Huang, B. . and von Lilienfeld, O. A. (2018) “Alchemical and structural distribution based representation for improved QML”, Journal of Chemical Physics. AIP Publishing, 148(24), p. 241717. doi: 10.1063/1.5020710.   edoc
Collins, C. R., Gordon, G. J., von Lilienfeld, O. A. and Yaron, D. J. . (2018) “Constant Size Molecular Descriptors For Use With Machine Learning”, Journal of Chemical Physics. AIP Publishing, 148, p. 241718. doi: 10.1063/1.5020441.   edoc
Kranz, J. J., Kubillus, M., Ramakrishnan, R., von Lilienfeld, O. A. and Elstner, M. (2018) “Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning”, Journal of Chemical Theory and Computation. American Chemical Society, 14(5), pp. 2341–2352. doi: 10.1021/acs.jctc.7b00933.   edoc | Open Access
Rupp, M., von Lilienfeld, O. A. and Burke, K. (2018) “Editorial: Special Topic on Data-enabled Theoretical Chemistry”, Journal of Chemical Physics. AIP Publishing, 148(24), p. 241401. doi: 10.1063/1.5043213.   edoc
Chang, K.-Y. S. and von Lilienfeld, O. A. (2018) “AlxGa1-xAs crystals with direct 2 eV band gaps from computational alchemy”, Physical Review Materials. American Physical Society, 2(7), p. 73802.   edoc
Meyer, B., Sawatlon, B., Corminboeuf, C., von Lilienfeld, O. A. and Heinen, S. (2018) “Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts”, Chemical Science. Royal Society of Chemistry, 9(35), pp. 7069–7077. doi: 10.1039/C8SC01949E .   edoc | Open Access
Tahchieva, D., Bakowies, D., Ramakrishnan, R. and von Lilienfeld, O. A. (2018) “Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for DFT”, Journal of chemical theory and computation. American Chemical Society, pp. 1–11.   edoc | Open Access
Fias, S., Chang, K. Y. S. and von Lilienfeld, O. A. (2018) “Alchemical normal modes unify chemical space”, The journal of physical chemistry letters. American Chemical Society, 10(1), pp. 30–39. doi: 10.1021/acs.jpclett.8b02805.   edoc | Open Access
von Rudorff, G. F. and von Lilienfeld, O. A. (2018) “Alchemical perturbation density functional theory”, Chemical physics. Elsevier Science, pp. 1–6. Available at: https://arxiv.org/abs/1809.01647.   edoc | Open Access
Huang, B., Symonds, N. O. and von Lilienfeld, A. (2018) “The fundamentals of quantum machine learning”, Handbook of Materials Modeling. Springer, pp. 1–27. doi: 10.1007/978-3-319-42913-7_67-1.   edoc
Christensen, A. S., Faber, F. A. and von Lilienfeld, A. O. (2018) “Operators in Machine Learning: Response Properties in Chemical Space”, Journal of Chemical Physics. AIP Publishing, 150, p. 64105. doi: 10.1063/1.5053562.   edoc | Open Access
Ramakrishnan, R. and von Lilienfeld, A. (2017) “Machine Learning, Quantum Mechanics, and Chemical Compound Space”, in Parrill, A. L. and Lipkowitz, K. B. (eds.) Reviews in Computational Chemistry. UK: Wiley, p. 388. doi: 10.1002/9781119356059.ch5.   edoc
Saravanan, K., Kitchin, J. R., von Lilienfeld, O. A. and Keith, J. A. (2017) “Alchemical Predictions for Computational Catalysis: Potential and Limitations”, Journal of Physical Chemistry Letters. American Chemical Society, 8(20), pp. 5002–5007. doi: 10.1021/acs.jpclett.7b01974.   edoc
Al-Hamdani, Y. S. ., Michaelides, A. . and von Lilienfeld, A. O. (2017) “Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives”, Journal of Chemical Physics. AIP Publishing, 147(16), p. 164113. doi: 10.1063/1.4986314.   edoc | Open Access
Browning, N. J., Ramakrishnan, R., von Lilienfeld, O. A. and Roethlisberger, U. (2017) “Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties”, Journal of Physical Chemistry Letters. American Chemical Society, 8(7), pp. 1351–1359. doi: 10.1021/acs.jpclett.7b00038.   edoc | Open Access
Faber, F. A., Hutchison, L., Huang, B., Gilmer, J., Schoenholz, S. S., Dahl, G. E., Vinyals, O., Kearnes, S., Riley, P. F. and von Lilienfeld, O. A. (2017) “Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error”, Journal of Chemical Theory and Computation. American Chemical Society, 13(11), pp. 5255–5264. doi: 10.1021/acs.jctc.7b00577.   edoc | Open Access
Solovyevaa, A. and von Lilienfeld, O. A. (2016) “Alchemical screening of ionic crystals”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 18(45), pp. 31078–31091. doi: 10.1039/c6cp04258a.   edoc | Open Access
Faber, F. A., Lindmaa, A., von Lilienfeld, O. A. and Armiento, R. (2016) “Machine Learning Energies of 2 Million Elpasolite (ABC(2)D(6)) Crystals”, Physical Review Letters. American Physical Society, 117(13), p. 135502. doi: 10.1103/PhysRevLett.117.135502.   edoc | Open Access
Taylor, D. E., Angyan, J. G., Galli, G., Zhang, C., Gygi, F., Hirao, K., Song, J. W., Rahul, K., von Lilienfeld, O. A., Podeszwa, R., Bulik, I. W., Henderson, T. M., Scuseria, G. E., Toulouse, J., Peverati, R., Truhlar, D. G. and Szalewicz, K. (2016) “Blind test of density-functional-based methods on intermolecular interaction energies”, Journal of Chemical Physics. AIP Publishing, 145(12), p. 124105. doi: 10.1063/1.4961095.   edoc | Open Access
Huang, B. and von Lilienfeld, O. A. (2016) “Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity”, Journal of Chemical Physics. AIP Publishing, 145(16), p. 161102. doi: 10.1063/1.4964627.   edoc | Open Access
Gillingham, D., Geigle, S. and von Lilienfeld, O. A. (2016) “Properties and reactivity of nucleic acids relevant to epigenomics, transcriptomics, and therapeutics”, Chemical Society Reviews. Royal Society of Chemistry, 45(9), pp. 2637–2655. doi: 10.1039/c5cs00271k.   edoc | Open Access
Al-Hamdani, Y. S., Alfe, D., von Lilienfeld, O. A. and Michaelides, A. (2016) “Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules”, Journal of Chemical Physics. AIP Publishing, 144(15), p. 154706. doi: 10.1063/1.4945783.   edoc | Open Access
To Baben, M., Achenbach, J. O. and von Lilienfeld, O. A. (2016) “Guiding ab initio calculations by alchemical derivatives”, Journal of Chemical Physics. AIP Publishing, 144(10), p. 104103. doi: 10.1063/1.4943372.   edoc | Open Access
Chang, K. Y. S., Fias, S., Ramakrishnan, R. and von Lilienfeld, O. A. (2016) “Fast and accurate predictions of covalent bonds in chemical space”, Journal of Chemical Physics. AIP Publishing, 144(17), p. 174110. doi: 10.1063/1.4947217.   edoc | Open Access
von Lilienfeld, O. A., Ramakrishnan, R., Rupp, M. and Knoll, A. (2015) “Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties”, International Journal of Quantum Chemistry. Wiley, 115(16), pp. 1084–1093. doi: 10.1002/qua.24912.   edoc | Open Access
Rupp, M., Ramakrishnan, R. and von Lilienfeld, O. A. (2015) “Machine Learning for Quantum Mechanical Properties of Atoms in Molecules”, Journal of Physical Chemistry Letters. American Chemical Society, 6(16), pp. 3309–3313. doi: 10.1021/acs.jpclett.5b01456.   edoc | Open Access
Ramakrishnan, R. and von Lilienfeld, O. A. (2015) “Many Molecular Properties from One Kernel in Chemical Space”, Chimia. Schweizerische Chemische Gesellschaft, 69(4), pp. 182–186. doi: 10.2533/chimia.2015.182.   edoc | Open Access
Faber, F., Lindmaa, A., von Lilienfeld, O. A. and Armiento, R. (2015) “Crystal structure representations for machine learning models of formation energies”, International Journal of Quantum Chemistry. Wiley, 115(16), pp. 1094–1101. doi: 10.1002/qua.24917.   edoc | Open Access
Al-Hamdani, Y. S., Ma, M., Alfè, D., von Lilienfeld, O. A. and Michaelides, A. (2015) “Communication: Water on hexagonal boron nitride from diffusion Monte Carlo”, Journal of Chemical Physics. AIP Publishing, 142(18), p. 181101. doi: 10.1063/1.4921106.   edoc | Open Access
Hansen, K., Biegler, F., Ramakrishnan, R., Pronobis, W., von Lilienfeld, O. A., Müller, K.-R. and Tkatchenko, A. (2015) “Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space”, Journal of Physical Chemistry Letters. American Chemical Society, 6(12), pp. 2326–2331. doi: 10.1021/acs.jpclett.5b00831.   edoc | Open Access
Dral, P. O., von Lilienfeld, O. A. and Thiel, W. (2015) “Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations”, Journal of Chemical Theory and Computation. American Chemical Society, 11(5), pp. 2120–2125. doi: 10.1021/acs.jctc.5b00141.   edoc | Open Access
Ramakrishnan, R., Hartmann, M., Tapavicza, E. and von Lilienfeld, O. A. (2015) “Electronic spectra from TDDFT and machine learning in chemical space”, Journal of Chemical Physics. AIP Publishing, 143(8), p. 84111. doi: 10.1063/1.4928757.   edoc | Open Access
Ramakrishnan, R., Dral, P. O., Rupp, M. and von Lilienfeld, O. A. (2015) “Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach”, Journal of Chemical Theory and Computation. American Chemical Society, 11(5), pp. 2087–2096. doi: 10.1021/acs.jctc.5b00099.   edoc | Open Access
Bereau, T., Andrienko, D. and von Lilienfeld, O. A. (2015) “Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules”, Journal of Chemical Theory and Computation. American Chemical Society, 11(7), pp. 3225–3233. doi: 10.1021/acs.jctc.5b00301.   edoc | Open Access
Lopez-Bezanilla, A. and von Lilienfeld, O. A. (2014) “Modeling electronic quantum transport with machine learning”, Physical Review B. American Physical Society, 89(23), p. 235411. doi: 10.1103/PhysRevB.89.235411.   edoc | Open Access
Arsenault, L.-F., Lopez-Bezanilla, A., von Lilienfeld, O. A. and Millis, A. J. (2014) “Machine learning for many-body physics: The case of the Anderson impurity model”, Physical Review B. American Physical Society, 90(15), p. 155136. doi: 10.1103/PhysRevB.90.155136.   edoc | Open Access
Ramakrishnan, R., Dral, P. O., Rupp, M. and von Lilienfeld, O. A. (2014) “Quantum chemistry structures and properties of 134 kilo molecules”, Scientific data. Springer Nature, 1, p. 140022. doi: 10.1038/sdata.2014.22.   edoc | Open Access
Bereau, T. and von Lilienfeld, O. A. (2014) “Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion”, Journal of Chemical Physics. AIP Publishing, 141(3), p. 34101. doi: 10.1063/1.4885339.   edoc | Open Access
Benali, A., Shulenburger, L., Romero, N. A., Kim, J. and von Lilienfeld, O. A. (2014) “Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions”, Journal of Chemical Theory and Computation. American Chemical Society, 10(8), pp. 3417–3422. doi: 10.1021/ct5003225.   edoc
Al-Hamdani, Y. S., Alfè, D., von Lilienfeld, O. A. and Michaelides, A. (2014) “Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding”, Journal of Chemical Physics. AIP Publishing, 141(18), p. 18C530. doi: 10.1063/1.4898356.   edoc | Open Access
Chang, K. Y. S. and von Lilienfeld, O. A. (2014) “Quantum mechanical treatment of variable molecular composition: from ’alchemical’ changes of state functions to rational compound design”, Chimia. Schweizerische Chemische Gesellschaft, 68(9), pp. 602–608. doi: 10.2533/chimia.2014.602.   edoc | Open Access
Montavon, G., Rupp, M., Gobre, V., Vazquez-Mayagoitia, A., Hansen, K., Tkatchenko, A., Mueller, K.-R. and von Lilienfeld, O. A. (2013) “Machine learning of molecular electronic properties in chemical compound space”, New Journal of Physics. IOP Publishing, 15, p. 95003. doi: 10.1088/1367-2630/15/9/095003.   edoc | Open Access
Hansen, K., Montavon, G., Biegler, F., Fazli, S., Rupp, M., Scheffler, M., von Lilienfeld, O. A., Tkatchenko, A. and Müller, K.-R. (2013) “Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies”, Journal of Chemical Theory and Computation. American Chemical Society, 9(8), pp. 3404–3419. doi: 10.1021/ct400195d.   edoc
von Lilienfeld, O. A. (2013) “Force correcting atom centered potentials for generalized gradient approximated density functional theory : approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons”, Molecular Physics. Taylor & Francis, 111(14-15), pp. 2147–2153. doi: 10.1080/00268976.2013.793834.   edoc
von Lilienfeld, O. A. (2013) “First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties”, International Journal of Quantum Chemistry. Wiley, 113(12), p. 1676. doi: 10.1002/qua.24375.   edoc
Rupp, M., Tkatchenko, A., Mueller, K.-R. and von Lilienfeld, O. A. (2012) “Comment on ‘Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning’ Reply”, Physical Review Letters. American Physical Society, 109(5), p. 59802. doi: 10.1103/PhysRevLett.109.059802.   edoc | Open Access
Rupp, M., Tkatchenko, A., Müller, K.-R. and von Lilienfeld, O. A. (2012) “Fast and accurate modeling of molecular atomization energies with machine learning”, Physical Review Letters. American Physical Society, 108(5), p. 58301. doi: 10.1103/PhysRevLett.108.058301.   edoc | Open Access
DiStasio, R. A., von Lilienfeld, O. A. and Tkatchenko, A. (2012) “Collective many-body van der Waals interactions in molecular systems”, Proceedings of the National Academy of Sciences of the United States of America. National Academy of Sciences, 109(37), pp. 14791–14795. doi: 10.1073/pnas.1208121109.   edoc
Pérez, A. and von Lilienfeld, O. A. (2011) “Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential”, Journal of Chemical Theory and Computation. American Chemical Society, 7(8), pp. 2358–2369. doi: 10.1021/ct2000556.   edoc
Misra, M., Andrienko, D., Baumeier, B., Faulon, J.-L. and von Lilienfeld, O. A. (2011) “Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons”, Journal of Chemical Theory and Computation. American Chemical Society, 7(8), pp. 2549–2555. doi: 10.1021/ct200231z.   edoc
Jayaraman, S., Thompson, A. P. and von Lilienfeld, O. A. (2011) “Molten salt eutectics from atomistic simulations”, Physical review E. American Physical Society, 84(3), p. 030201(R). doi: 10.1103/PhysRevE.84.030201.   edoc | Open Access
Lehoucq, R. B. and Von Lilienfeld, O. A. (2010) “Translation of Walter Noll’s ‘Derivation of the Fundamental Equations of Continuum Thermodynamics from Statistical Mechanics’”, Journal of Elasticity. Springer, 100(1-2), pp. 5–24. doi: 10.1007/s10659-010-9246-9.   edoc | Open Access
Jayaraman, S., Thompson, A. P., von Lilienfeld, O. A. and Maginn, E. J. (2010) “Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts”, Industrial and Engineering Chemistry Research. American Chemical Society , 49(2), pp. 559–571. doi: 10.1021/ie9007216.   edoc
French, R. H., Parsegian, V. A., Podgornik, R., Rajter, R. F., Jagota, A., Luo, J., Asthagiri, D., Chaudhury, M. K., Chiang, Y.- ming, Granick, S., Kalinin, S., Kardar, M., Kjellander, R., Langreth, D. C., Lewis, J., Lustig, S., Wesolowski, D., Wettlaufer, J. S., Ching, W.-Y., Finnis, M., Houlihan, F., von Lilienfeld, O. A., van Oss, C. J. and Zemb, T. (2010) “Long range interactions in nanoscale science”, Reviews of Modern Physics. American Physical Society , 82(2), pp. 1887–1944. doi: 10.1103/RevModPhys.82.1887.   edoc | Open Access
von Lilienfeld, O. A. and Tkatchenko, A. (2010) “Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids”, Journal of Chemical Physics. AIP Publishing, 132(23), p. 234109. doi: 10.1063/1.3432765.   edoc | Open Access
Pérez, A., Tuckerman, M. E., Hjalmarson, H. P. and von Lilienfeld, O. A. (2010) “Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects”, Journal of the American Chemical Society. American Chemical Society, 132(33), pp. 11510–11515. doi: 10.1021/ja102004b.   edoc
Sheppard, D., Henkelman, G. and von Lilienfeld, O. A. (2010) “Alchemical derivatives of reaction energetics”, Journal of Chemical Physics. AIP Publishing, 133(8), p. 84104. doi: 10.1063/1.3474502.   edoc | Open Access
von Lilienfeld, O. A. (2009) “Accurate ab initio energy gradients in chemical compound space”, Journal of Chemical Physics. AIP Publishing, 131(16), p. 164102. doi: 10.1063/1.3249969.   edoc | Open Access
Schultz, P. A. and von Lilienfeld, O. A. (2009) “Simple intrinsic defects in gallium arsenide”, Modelling and Simulation in Materials Science and Engineering. IOP Publishing, 17(8), p. 84007. doi: 10.1088/0965-0393/17/8/084007.   edoc
Leung, K., Rempe, S. B. and von Lilienfeld, O. A. (2009) “Ab initio molecular dynamics calculations of ion hydration free energies”, Journal of Chemical Physics. AIP Publishing, 130(20), p. 204507. doi: 10.1063/1.3137054.   edoc | Open Access
von Lilienfeld, O. A. and Schultz, P. A. (2008) “Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials”, Physical review B: Condensed matter and materials physics. American Physical Society, 77(11), p. 115202. doi: 10.1103/PhysRevB.77.115202.   edoc | Open Access
Tkatchenko, A. and von Lilienfeld, O. A. (2008) “Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems”, Physical review B: Condensed matter and materials physics. American Physical Society, 78(4), p. 45116. doi: 10.1103/PhysRevB.78.045116.   edoc | Open Access
Tapavicza, E., Lin, I. C., von Lilienfeld, O. A., Tavernelli, I., Coutinho-Neto, M. D. and Rothlisberger, U. (2007) “Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory”, Journal of Chemical Theory and Computation. American Chemical Society, 3(5), pp. 1673–1679. doi: 10.1021/ct700049s.   edoc
Lin, I. C., von Lilienfeld, O. A., Coutinho-Neto, M. D., Tavernelli, I. and Rothlisberger, U. (2007) “Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT”, Journal of Physical Chemistry B. American Chemical Society, 111(51), pp. 14346–14354. doi: 10.1021/jp0750102.   edoc
von Lilienfeld, O. A. and Tuckerman, M. E. (2007) “Alchemical variations of intermolecular energies according to molecular grand-canonical ensemble density functional theory”, Journal of Chemical Theory and Computation. American Chemical Society, 3(3), pp. 1083–1090. doi: 10.1021/ct700002c.   edoc
Lin, I. C., Coutinho-Neto, M. D., Felsenheimer, C., von Lilienfeld, O. A., Tavernelli, I. and Rothlisberger, U. (2007) “Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr”, Physical review B: Condensed matter and materials physics. American Physical Society, 75(20), p. 205131. doi: 10.1103/PhysRevB.75.205131.   edoc | Open Access
Marcon, V., von Lilienfeld, O. A. and Andrienko, D. (2007) “Tuning electronic eigenvalues of benzene via doping”, Journal of Chemical Physics. AIP Publishing, 127(6), p. 64305. doi: 10.1063/1.2752811.   edoc | Open Access
von Lilienfeld, O. A., Léonard, C., Handy, N. C., Carter, S., Willeke, M. and Quack, M. (2007) “Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 9(36), pp. 5027–5035. doi: 10.1039/b704995a.   edoc
Tkatchenko, A. and von Lilienfeld, O. A. (2006) “Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory”, Physical review B: Condensed matter and materials physics. American Physical Society, 73(15), p. 153406. doi: 10.1103/PhysRevB.73.153406.   edoc | Open Access
von Lilienfeld, O. A. and Andrienko, D. (2006) “Coarse-grained interaction potentials for polyaromatic hydrocarbons”, Journal of Chemical Physics. AIP Publishing, 124(5), p. 54307. doi: 10.1063/1.2162543.   edoc | Open Access
von Lilienfeld, O. A. and Tuckerman, M. E. (2006) “Molecular grand-canonical ensemble density functional theory and exploration of chemical space”, Journal of Chemical Physics. AIP Publishing, 125(15), p. 154104. doi: 10.1063/1.2338537.   edoc | Open Access
von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U. and Sebastiani, D. (2005) “Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory”, Physical review B: Condensed matter and materials physics. American Physical Society, 71(19), p. 195119. doi: 10.1103/PhysRevB.71.195119.   edoc | Open Access
von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U. and Sebastiani, D. (2005) “Variational optimization of effective atom centered potentials for molecular properties”, Journal of Chemical Physics. AIP Publishing, 122(1), p. 14113. doi: 10.1063/1.1829051.   edoc | Open Access
von Lilienfeld, O. A., Lins, R. D. and Rothlisberger, U. (2005) “Variational particle number approach for rational compound design”, Physical Review Letters. American Physical Society, 95(15), p. 153002. doi: 10.1103/PhysRevLett.95.153002.   edoc | Open Access
von Lilienfeld, O. A., Tavernelli, I., Rothlisberger, U. and Sebastiani, D. (2004) “Optimization of effective atom centered potentials for london dispersion forces in density functional theory”, Physical review letters. American Physical Society, 93(15), p. 153004. doi: 10.1103/PhysRevLett.93.153004.   edoc | Open Access