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Chang, K. Y. Samuel and Fias, Stijn and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2016) Fast and accurate predictions of covalent bonds in chemical space. Journal of Chemical Physics, 144 (17). p. 174110.

To Baben, M. and Achenbach, J. O. and von Lilienfeld, O. A.. (2016) Guiding ab initio calculations by alchemical derivatives. Journal of Chemical Physics, 144 (10). p. 104103.

Al-Hamdani, Yasmine S. and Alfe, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos. (2016) Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules. Journal of Chemical Physics, 144 (15). p. 154706.

Gillingham, Dennis and Geigle, Stefanie and von Lilienfeld, O. Anatole. (2016) Properties and reactivity of nucleic acids relevant to epigenomics, transcriptomics, and therapeutics. Chemical Society Reviews, 45 (9). pp. 2637-2655.

Huang, Bing and von Lilienfeld, O. Anatole. (2016) Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity. Journal of Chemical Physics, 145 (16). p. 161102.

Taylor, DeCarlos E. and Angyan, Janos G. and Galli, Giulia and Zhang, Cui and Gygi, Francois and Hirao, Kimihiko and Song, Jong Won and Rahul, Kar and von Lilienfeld, O. Anatole and Podeszwa, Rafat and Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E. and Toulouse, Julien and Peverati, Roberto and Truhlar, Donald G. and Szalewicz, Krzysztof. (2016) Blind test of density-functional-based methods on intermolecular interaction energies. Journal of Chemical Physics, 145 (12). p. 124105.

Faber, Felix A. and Lindmaa, Alexander and von Lilienfeld, O. Anatole and Armiento, Rickard. (2016) Machine Learning Energies of 2 Million Elpasolite (ABC(2)D(6)) Crystals. Physical Review Letters, 117 (13). p. 135502.

Solovyevaa, Alisa and von Lilienfeld, O. Anatole. (2016) Alchemical screening of ionic crystals. Physical Chemistry Chemical Physics, 18 (45). pp. 31078-31091.

Bereau, Tristan and Andrienko, Denis and von Lilienfeld, O. Anatole. (2015) Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules. Journal of Chemical Theory and Computation, 11 (7). pp. 3225-3233.

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2015) Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach. Journal of Chemical Theory and Computation, 11 (5). pp. 2087-2096.

Ramakrishnan, Raghunathan and Hartmann, Mia and Tapavicza, Enrico and von Lilienfeld, O. Anatole. (2015) Electronic spectra from TDDFT and machine learning in chemical space. Journal of Chemical Physics, 143 (8). 084111.

Dral, Pavlo O. and von Lilienfeld, O. Anatole and Thiel, Walter. (2015) Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation, 11 (5). pp. 2120-2125.

Hansen, Katja and Biegler, Franziska and Ramakrishnan, Raghunathan and Pronobis, Wiktor and von Lilienfeld, O. Anatole and Müller, Klaus-Robert and Tkatchenko, Alexandre. (2015) Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space. Journal of Physical Chemistry Letters, 6 (12). pp. 2326-2331.

Al-Hamdani, Yasmine S. and Ma, Ming and Alfè, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos. (2015) Communication: Water on hexagonal boron nitride from diffusion Monte Carlo. Journal of Chemical Physics, 142 (18). p. 181101.

Faber, Felix and Lindmaa, Alexander and von Lilienfeld, O. Anatole and Armiento, Rickard. (2015) Crystal structure representations for machine learning models of formation energies. International Journal of Quantum Chemistry, 115 (16). pp. 1094-1101.

Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2015) Many Molecular Properties from One Kernel in Chemical Space. Chimia, 69 (4). pp. 182-186.

Rupp, Matthias and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole. (2015) Machine Learning for Quantum Mechanical Properties of Atoms in Molecules. Journal of Physical Chemistry Letters, 6 (16). pp. 3309-3313.

von Lilienfeld, O. Anatole and Ramakrishnan, Raghunathan and Rupp, Matthias and Knoll, Aaron. (2015) Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties. International Journal of Quantum Chemistry, 115 (16). pp. 1084-1093.

Chang, K. Y. Samuel and von Lilienfeld, O. Anatole. (2014) Quantum mechanical treatment of variable molecular composition: from 'alchemical' changes of state functions to rational compound design. Chimia, 68 (9). pp. 602-608.

Al-Hamdani, Yasmine S. and Alfè, Dario and von Lilienfeld, O. Anatole and Michaelides, Angelos. (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, 141 (18). 18C530.

Benali, Anouar and Shulenburger, Luke and Romero, Nichols A. and Kim, Jeongnim and von Lilienfeld, O. Anatole. (2014) Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions. Journal of Chemical Theory and Computation, 10 (8). pp. 3417-3422.

Bereau, Tristan and von Lilienfeld, O. Anatole. (2014) Toward transferable interatomic van der Waals interactions without electrons: the role of multipole electrostatics and many-body dispersion. Journal of Chemical Physics, 141 (3). 034101.

Ramakrishnan, Raghunathan and Dral, Pavlo O. and Rupp, Matthias and von Lilienfeld, O. Anatole. (2014) Quantum chemistry structures and properties of 134 kilo molecules. Scientific data, 1. p. 140022.

Arsenault, Louis-Francois and Lopez-Bezanilla, Alejandro and von Lilienfeld, O. Anatole and Millis, Andrew J.. (2014) Machine learning for many-body physics: The case of the Anderson impurity model. Physical Review B, 90 (15). p. 155136.

Lopez-Bezanilla, Alejandro and von Lilienfeld, O. Anatole. (2014) Modeling electronic quantum transport with machine learning. Physical Review B, 89 (23). p. 235411.

von Lilienfeld, O. Anatole. (2013) First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties. International Journal of Quantum Chemistry, 113 (12). p. 1676.

von Lilienfeld, O. Anatole. (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, 111 (14-15). pp. 2147-2153.

Hansen, Katja and Montavon, Grégoire and Biegler, Franziska and Fazli, Siamac and Rupp, Matthias and Scheffler, Matthias and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre and Müller, Klaus-Robert. (2013) Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. Journal of Chemical Theory and Computation, 9 (8). pp. 3404-3419.

Montavon, Gregoire and Rupp, Matthias and Gobre, Vivekanand and Vazquez-Mayagoitia, Alvaro and Hansen, Katja and Tkatchenko, Alexandre and Mueller, Klaus-Robert and von Lilienfeld, O. Anatole. (2013) Machine learning of molecular electronic properties in chemical compound space. New Journal of Physics, 15. 095003.

DiStasio, Robert A. and von Lilienfeld, O. Anatole and Tkatchenko, Alexandre. (2012) Collective many-body van der Waals interactions in molecular systems. Proceedings of the National Academy of Sciences of the United States of America, 109 (37). pp. 14791-14795.

Rupp, Matthias and Tkatchenko, Alexandre and Müller, Klaus-Robert and von Lilienfeld, O. Anatole. (2012) Fast and accurate modeling of molecular atomization energies with machine learning. Physical Review Letters, 108 (5). 058301.

Rupp, Matthias and Tkatchenko, Alexandre and Mueller, Klaus-Robert and von Lilienfeld, O. Anatole. (2012) Comment on "Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning" Reply. Physical Review Letters, 109 (5). 059802.

Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole. (2011) Molten salt eutectics from atomistic simulations. Physical review E, 84 (3). 030201(R).

Misra, Milind and Andrienko, Denis and Baumeier, Björn and Faulon, Jean-Loup and von Lilienfeld, O. Anatole. (2011) Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation, 7 (8). pp. 2549-2555.

Pérez, Alejandro and von Lilienfeld, O. Anatole. (2011) Path Integral Computation of Quantum Free Energy Differences Due to Alchemical Transformations Involving Mass and Potential. Journal of Chemical Theory and Computation, 7 (8). pp. 2358-2369.

Sheppard, Daniel and Henkelman, Graeme and von Lilienfeld, O. Anatole. (2010) Alchemical derivatives of reaction energetics. Journal of Chemical Physics, 133 (8). 084104.

Pérez, Alejandro and Tuckerman, Mark E. and Hjalmarson, Harold P. and von Lilienfeld, O. Anatole. (2010) Enol tautomers of Watson-Crick base pair models are metastable because of nuclear quantum effects. Journal of the American Chemical Society, 132 (33). pp. 11510-11515.

von Lilienfeld, O. Anatole and Tkatchenko, Alexandre. (2010) Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. Journal of Chemical Physics, 132 (23). p. 234109.

French, Roger H. and Parsegian, V. Adrian and Podgornik, Rudolf and Rajter, Rick F. and Jagota, Anand and Luo, Jian and Asthagiri, Dilip and Chaudhury, Manoj K. and Chiang, Yet-ming and Granick, Steve and Kalinin, Sergei and Kardar, Mehran and Kjellander, Roland and Langreth, David C. and Lewis, Jennifer and Lustig, Steve and Wesolowski, David and Wettlaufer, John S. and Ching, Wai-Yim and Finnis, Mike and Houlihan, Frank and von Lilienfeld, O. Anatole and van Oss, Carel Jan and Zemb, Thomas. (2010) Long range interactions in nanoscale science. Reviews of Modern Physics, 82 (2). pp. 1887-1944.

Jayaraman, Saivenkataraman and Thompson, Aidan P. and von Lilienfeld, O. Anatole and Maginn, Edward J.. (2010) Molecular Simulation of the Thermal and Transport Properties of Three Alkali Nitrate Salts. Industrial and Engineering Chemistry Research, 49 (2). pp. 559-571.

Lehoucq, Richard B. and Von Lilienfeld, O. Anatole. (2010) Translation of Walter Noll's "Derivation of the Fundamental Equations of Continuum Thermodynamics from Statistical Mechanics". Journal of Elasticity, 100 (1-2). pp. 5-24.

Leung, Kevin and Rempe, Susan B. and von Lilienfeld, O. Anatole. (2009) Ab initio molecular dynamics calculations of ion hydration free energies. Journal of Chemical Physics, 130 (20). p. 204507.

Schultz, Peter A. and von Lilienfeld, O. Anatole. (2009) Simple intrinsic defects in gallium arsenide. Modelling and Simulation in Materials Science and Engineering, 17 (8). 084007.

von Lilienfeld, O. Anatole. (2009) Accurate ab initio energy gradients in chemical compound space. Journal of Chemical Physics, 131 (16). p. 164102.

Tkatchenko, Alexandre and von Lilienfeld, O. Anatole. (2008) Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems. Physical review B: Condensed matter and materials physics, 78 (4). 045116.

von Lilienfeld, O. Anatole and Schultz, Peter A.. (2008) Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials. Physical review B: Condensed matter and materials physics, 77 (11). p. 115202.

von Lilienfeld, O. Anatole and Léonard, Céline and Handy, Nicholas C. and Carter, Stuart and Willeke, Martin and Quack, Martin. (2007) Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory. Physical Chemistry Chemical Physics, 9 (36). pp. 5027-5035.

Marcon, Valentina and von Lilienfeld, O. Anatole and Andrienko, Denis. (2007) Tuning electronic eigenvalues of benzene via doping. Journal of Chemical Physics, 127 (6). 064305.

Lin, I. Chun and Coutinho-Neto, Mauricio D. and Felsenheimer, Camille and von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula. (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, 75 (20). p. 205131.

von Lilienfeld, O. Anatole 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, 3 (3). pp. 1083-1090.

Lin, I. Chun and von Lilienfeld, O. Anatole and Coutinho-Neto, Mauricio D. and Tavernelli, Ivano and Rothlisberger, Ursula. (2007) Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT. Journal of Physical Chemistry B, 111 (51). pp. 14346-14354.

Tapavicza, Enrico and Lin, I. Chun and von Lilienfeld, O. Anatole and Tavernelli, Ivano and Coutinho-Neto, Mauricio D. and Rothlisberger, Ursula. (2007) Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory. Journal of Chemical Theory and Computation, 3 (5). pp. 1673-1679.

von Lilienfeld, O. Anatole and Tuckerman, Mark E.. (2006) Molecular grand-canonical ensemble density functional theory and exploration of chemical space. Journal of Chemical Physics, 125 (15). p. 154104.

von Lilienfeld, O. A. and Andrienko, Denis. (2006) Coarse-grained interaction potentials for polyaromatic hydrocarbons. Journal of Chemical Physics, 124 (5). 054307.

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, 73 (15). p. 153406.

von Lilienfeld, O. Anatole and Lins, Roberto D. and Rothlisberger, Ursula. (2005) Variational particle number approach for rational compound design. Physical Review Letters, 95 (15). p. 153002.

von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula and Sebastiani, Daniel. (2005) Variational optimization of effective atom centered potentials for molecular properties. Journal of Chemical Physics, 122 (1). p. 14113.

von Lilienfeld, O. A. and Tavernelli, I. and 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, 71 (19). p. 195119.

von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula and Sebastiani, Daniel. (2004) Optimization of effective atom centered potentials for london dispersion forces in density functional theory. Physical review letters, 93 (15). p. 153004.