Items where Author is "Ramakrishnan, Raghunathan"

Article

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.

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 .

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.

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.

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.

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.

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.

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.

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

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.

Book Section

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