| Accelerating the discovery of materials for clean energy in the era of smart automation DP Tabor, LM Roch, SK Saikin, C Kreisbeck, D Sheberla, JH Montoya, ... Nature reviews materials 3 (5), 5-20, 2018 | 720 | 2018 |
| Phoenics: a Bayesian optimizer for chemistry F Hase, LM Roch, C Kreisbeck, A Aspuru-Guzik ACS central science 4 (9), 1134-1145, 2018 | 338 | 2018 |
| Long-lived electronic coherence in dissipative exciton-dynamics of light-harvesting complexes C Kreisbeck, T Kramer J. Phys. Chem. Lett., 2012, 3 (19), pp 2828–2833, 2012 | 266 | 2012 |
| High-performance solution of hierarchical equations of motions for studying energy-transfer in light-harvesting complexes C Kreisbeck, T Kramer, M Rodriguez, B Hein J. Chem. Theory Comput., 2011, 7 (7), pp 2166–2174, 2011 | 222 | 2011 |
| ChemOS: orchestrating autonomous experimentation LM Roch, F Häse, C Kreisbeck, T Tamayo-Mendoza, LPE Yunker, ... Science Robotics 3 (19), eaat5559, 2018 | 165 | 2018 |
| Modelling of oscillations in two-dimensional echo-spectra of the Fenna–Matthews–Olson complex B Hein, C Kreisbeck, T Kramer, M Rodríguez New Journal of Physics 14 (2), 023018, 2012 | 155 | 2012 |
| ChemOS: An orchestration software to democratize autonomous discovery LM Roch, F Häse, A Aspuru-Guzik | 151 | 2020 |
| Scalable high-performance algorithm for the simulation of exciton dynamics. Application to the light-harvesting complex II in the presence of resonant vibrational modes C Kreisbeck, T Kramer, A Aspuru-Guzik J. Chem. Theory Comput., 2014, 10 (9), pp 4045–4054, 2014 | 125 | 2014 |
| Materials Acceleration Platform: Accelerating Advanced Energy Materials Discovery by Integrating High-Throughput Methods with Artificial Intelligence. AG Alán, P Kristin, AK Alfredo, A Carlos, SI Diego, A Matt, M Anna, ... https://dash.harvard.edu/handle/1/35164974?show=full, 2018 | 109* | 2018 |
| Automatic differentiation in quantum chemistry with an application to fully variational Hartree-Fock T Tamayo-Mendoza, C Kreisbeck, R Lindh, A Aspuru-Guzik arXiv preprint arXiv:1711.08127, 2017 | 108 | 2017 |
| Autonomous molecular design: then and now T Dimitrov, C Kreisbeck, JS Becker, A Aspuru-Guzik, SK Saikin ACS applied materials & interfaces 11 (28), 24825-24836, 2019 | 100 | 2019 |
| Machine learning for quantum dynamics: deep learning of excitation energy transfer properties F Häse, C Kreisbeck, A Aspuru-Guzik Chemical science 8 (12), 8419-8426, 2017 | 92 | 2017 |
| Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport SM Blau, DIG Bennett, C Kreisbeck, GD Scholes, A Aspuru-Guzik Proceedings of the National Academy of Sciences 115 (15), E3342-E3350, 2018 | 84 | 2018 |
| Disentangling electronic and vibronic coherences in two-dimensional echo spectra C Kreisbeck, T Kramer, A Aspuru-Guzik J. Phys. Chem. B, 2013, 117 (32), pp 9380–9385, 2013 | 72 | 2013 |
| Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery SK Saikin, C Kreisbeck, D Sheberla, JS Becker, A Aspuru-Guzik Expert opinion on drug discovery 14 (1), 1-4, 2019 | 50 | 2019 |
| Efficiency of energy funneling in the photosystem II supercomplex of higher plants C Kreisbeck, A Aspuru-Guzik Chemical Science 7 (7), 4174-4183, 2016 | 45 | 2016 |
| Mechanistic regimes of vibronic transport in a heterodimer and the design principle of incoherent vibronic transport in phycobiliproteins DIG Bennett, P Maly, C Kreisbeck, R Van Grondelle, A Aspuru-Guzik The journal of physical chemistry letters 9 (10), 2665-2670, 2018 | 43 | 2018 |
| Emulation of complex open quantum systems using superconducting qubits S Mostame, J Huh, C Kreisbeck, AJ Kerman, T Fujita, A Eisfeld, ... Quantum Information Processing 16, 1-16, 2017 | 39 | 2017 |
| On the long-range exciton transport in molecular systems: The application to H-aggregated heterotriangulene chains SK Saikin, MA Shakirov, C Kreisbeck, U Peskin, YN Proshin, ... The Journal of Physical Chemistry C 121 (45), 24994-25002, 2017 | 29 | 2017 |
| Wave packet approach to transport in mesoscopic systems T Kramer, C Kreisbeck, V Krueckl Physica Scripta 82 (3), 038101, 2010 | 29 | 2010 |
