Items where contributor is "Ramakrishnan, Raghunathan"

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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.


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.

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 .