Browse by Basel Contributors ID

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Ramakrishnan, Raghunathan and von Lilienfeld, Anatole. (2017) Machine Learning, Quantum Mechanics, and Chemical Compound Space. In: Reviews in Computational Chemistry, 30. UK, p. 388.

Yes

Kilaj, Ardita and Kaser, Silvan and Wang, Jia and Straňák, Patrik and Schwilk, Max and Xu, Lei and von Lilienfeld, O. Anatole and Küpper, Jochen and Meuwly, Markus and Willitsch, Stefan. (2023) Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions. Physical Chemistry Chemical Physics, 25 (20). pp. 13933-13945.

Kilaj, Ardita and Wang, Jia and Stranak, Patrik and Schwilk, Max and Rivero, Uxia and Xu, Lei and von Lilienfeld, O. Anatole and Kupper, Jochen and Willitsch, Stefan. (2021) Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions. Nature Communications, 12 (1). p. 6047.

Weinreich, Jan and Browing, Nicholas J. and von Lilienfeld, O. Anatole. (2021) Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation. Journal of Chemical Physics, 154 (13). p. 134113.

Ceriotti, Michele and Clementi, Cecilia and von Lilienfeld, O. Anatole. (2021) Machine learning meets chemical physics. Journal of Chemical Physics, 154 (16). p. 160401.

von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2021) Simplifying inverse materials design problems for fixed lattices with alchemical chirality. Science Advances, 7 (21). eabf1173.

Tapavicza, Enrico and von Rudorff, Guido Falk and De Haan, David O. and Contin, Mario and George, Christian and Riva, Matthieu and von Lilienfeld, O. Anatole. (2021) Elucidating atmospheric brown carbon - Supplanting chemical intuition with exhaustive enumeration and machine learning. Environmental Science and Technology, 55 (12). pp. 8447-8457.

Lemm, Dominik and von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2021) Machine learning based energy-free structure predictions of molecules, transition states, and solids. Nature Communications, 12 (1). p. 4468.

Huang, Bing and von Lilienfeld, O. Anatole. (2021) Ab initio machine learning in chemical compound space. Chemical Reviews, 121 (16). pp. 10001-10036.

Bakowies, Dirk and von Lilienfeld, O. Anatole. (2021) Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F). Journal of Chemical Theory and Computation, 17 (8). pp. 4872-4890.

Heinen, Stefan and von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2021) Toward the design of chemical reactions: Machine learning barriers of competing mechanisms in reactant space. Journal of Chemical Physics, 155 (6). 064105.

Ceriotti, Michele and Clementi, Cecilia and von Lilienfeld, O. Anatole. (2021) Introduction: Machine Learning at the Atomic Scale. Chemical Reviews, 121 (16). pp. 9719-9721.

von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2020) Rapid and accurate molecular deprotonation energies from quantum alchemy. Physical Chemistry Chemical Physics, 22 (19). 10519 -10525 .

Kilaj, Ardita and Gao, Hong and Tahchieva, Diana and Ramakrishnan, Raghunathan and Bachmann, Daniel and Gillingham, Dennis and von Lilienfeld, O. Anatole and Kuepper, Jochen and Willitsch, Stefan. (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, 22 (24). pp. 13431-13439.

Zaspel, Peter and Huang, Bing and Harbrecht, Helmut and von Lilienfeld, Anatole O.. (2019) Boosting quantum machine learning models with multi-level combination technique: Pople diagrams revisited. Journal of Chemical Theory and Computation, 15 (3). pp. 1546-1559.

Christensen, Anders S. and von Lilienfeld, O. Anatole. (2019) Operator Quantum Machine Learning: Navigating the Chemical Space of Response Properties. Chimia, 73 (12). pp. 1028-1031.

von Rudorff, Guido Falk and von Lilienfeld, Anatole. (2019) Atoms in Molecules from Alchemical Perturbation Density Functional Theory. Journal of Physical Chemistry B, 123 (47). pp. 10073-10082.

Zaspel, Peter and Huang, Bing and Harbrecht, Helmut and von Lilienfeld, O. Anatole. (2019) Boosting Quantum Machine Learning Models with a Multilevel Combination Technique: Pople Diagrams Revisited. Journal of Chemical Theory and Computation, 15 (3). pp. 1546-1559.

Huang, Bing and Symonds, Nadine O. and von Lilienfeld, Anatole. (2018) The fundamentals of quantum machine learning. Handbook of Materials Modeling. pp. 1-27.

von Rudorff, Guido Falk and von Lilienfeld, O. Anatole. (2018) Alchemical perturbation density functional theory. Chemical physics. pp. 1-6.

Christensen, Anders S. and Faber, Felix A. and von Lilienfeld, Anatole O.. (2018) Operators in Machine Learning: Response Properties in Chemical Space. Journal of Chemical Physics, 150. 064105.

Fias, S. and Chang, K. Y. S. and von Lilienfeld, O. A.. (2018) Alchemical normal modes unify chemical space. The journal of physical chemistry letters, 10 (1). pp. 30-39.

Tahchieva, D. and Bakowies, D. and 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. pp. 1-11.

Meyer, Benjamin and Sawatlon, Boodsarin and Corminboeuf, Clémence and von Lilienfeld, O. Anatole and Heinen, Stefan. (2018) Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts. Chemical Science, 9 (35). pp. 7069-7077.

Chang, Kuang-Yu Samuel and von Lilienfeld, O. Anatole. (2018) AlxGa1-xAs crystals with direct 2 eV band gaps from computational alchemy. Physical Review Materials, 2 (7). 073802.

Rupp, Matthias and von Lilienfeld, O. Anatole and Burke, Kieron. (2018) Editorial: Special Topic on Data-enabled Theoretical Chemistry. Journal of Chemical Physics, 148 (24). p. 241401.

Kranz, Julian J. and Kubillus, Maximilian and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole and Elstner, Marcus. (2018) Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning. Journal of Chemical Theory and Computation, 14 (5). pp. 2341-2352 .

Collins, Christopher R. and Gordon, Geoffrey J. and von Lilienfeld, O. Anatole and Yaron, David J. . (2018) Constant Size Molecular Descriptors For Use With Machine Learning. Journal of Chemical Physics, 148. p. 241718.

Faber, Felix A. and Christensen, Anders S. and Huang, Bing and von Lilienfeld, O. Anatole. (2018) Alchemical and structural distribution based representation for improved QML. Journal of Chemical Physics, 148 (24). p. 241717.

Bereau, Tristan and DiStasio, Robert A. and Tkatchenko, Alexandre and von Lilienfeld, O. Anatole. (2018) Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning. Journal of Chemical Physics, 148 (24). p. 241706.

Faber, Felix A. and Hutchison, Luke and Huang, Bing and Gilmer, Justin and Schoenholz, Samuel S. and Dahl, George E. and Vinyals, Oriol and Kearnes, Steven and Riley, Patrick F. and von Lilienfeld, O. Anatole. (2017) Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error. Journal of Chemical Theory and Computation, 13 (11). pp. 5255-5264.

Saravanan, Karthikeyan and Kitchin, John R. and von Lilienfeld, O. Anatole and Keith, John A.. (2017) Alchemical Predictions for Computational Catalysis: Potential and Limitations. Journal of Physical Chemistry Letters, 8 (20). pp. 5002-5007.

Browning, Nicholas J. and Ramakrishnan, Raghunathan and von Lilienfeld, O. Anatole and Roethlisberger, Ursula. (2017) Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties. Journal of Physical Chemistry Letters, 8 (7). pp. 1351-1359.

Al-Hamdani, Yasmine S. and Michaelides, Angelos and von Lilienfeld, Anatole O.. (2017) Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives. Journal of Chemical Physics, 147 (16). p. 164113.

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.