| Kinetic isotope effects and how to describe them K Karandashev, ZH Xu, M Meuwly, J Vaníček, JO Richardson Structural Dynamics 4 (6), 2017 | 46 | 2017 |
| Accelerating quantum instanton calculations of the kinetic isotope effects K Karandashev, J Vaníček The Journal of chemical physics 143 (19), 2015 | 20 | 2015 |
| An orbital-based representation for accurate quantum machine learning K Karandashev, OA von Lilienfeld The Journal of Chemical Physics 156 (11), 2022 | 16 | 2022 |
| A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations K Karandashev, J Vaníček The Journal of Chemical Physics 151 (17), 2019 | 7 | 2019 |
| Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass K Karandashev, J Vaníček The Journal of Chemical Physics 146 (18), 2017 | 6 | 2017 |
| Reducing training data needs with minimal multilevel machine learning (M3L) S Heinen, D Khan, GF von Rudorff, K Karandashev, DJ Arismendi Arrieta, ... Machine Learning: Science and Technology, 2023 | 3 | 2023 |
| Accelerating equilibrium isotope effect calculations. II. Stochastic implementation of direct estimators K Karandashev, J Vaníček The Journal of chemical physics 151 (13), 2019 | 3 | 2019 |
| Accelerating path integral evaluation of equilibrium and kinetic isotope effects K Karandashev EPFL, 2018 | 2 | 2018 |
| Evolutionary Monte Carlo of QM properties in chemical space: Electrolyte design K Karandashev, J Weinreich, S Heinen, DJ Arismendi Arrieta, ... Journal of Chemical Theory and Computation 19 (23), 8861-8870, 2023 | 1 | 2023 |
| Understanding Representations by Exploring Galaxies in Chemical Space J Weinreich, K Karandashev, GF von Rudorff arXiv preprint arXiv:2309.09194, 2023 | | 2023 |
