| Discovering chemistry with an ab initio nanoreactor LP Wang, A Titov, R McGibbon, F Liu, VS Pande, TJ Martínez Nature chemistry 6 (12), 1044-1048, 2014 | 397 | 2014 |
| TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics S Seritan, C Bannwarth, BS Fales, EG Hohenstein, CM Isborn, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (2), e1494, 2021 | 268 | 2021 |
| Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning A Nandy, C Duan, MG Taylor, F Liu, AH Steeves, HJ Kulik Chemical Reviews 121 (16), 9927-10000, 2021 | 201 | 2021 |
| Quantum chemistry for solvated molecules on graphical processing units using polarizable continuum models F Liu, N Luehr, HJ Kulik, TJ Martínez Journal of chemical theory and computation 11 (7), 3131-3144, 2015 | 116 | 2015 |
| Designing in the face of uncertainty: Exploiting electronic structure and machine learning models for discovery in inorganic chemistry JP Janet, F Liu, A Nandy, C Duan, T Yang, S Lin, HJ Kulik Inorganic Chemistry 58 (16), 10592-10606, 2019 | 102 | 2019 |
| An ab initio exciton model including charge-transfer excited states X Li, RM Parrish, F Liu, SIL Kokkila Schumacher, TJ Martínez Journal of chemical theory and computation 13 (8), 3493-3504, 2017 | 99 | 2017 |
| Learning from failure: predicting electronic structure calculation outcomes with machine learning models C Duan, JP Janet, F Liu, A Nandy, HJ Kulik Journal of chemical theory and computation 15 (4), 2331-2345, 2019 | 87 | 2019 |
| Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism M Filatov, F Liu, TJ Martínez The Journal of chemical physics 147 (3), 2017 | 65 | 2017 |
| Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening F Liu, C Duan, A Nandy, HJ Kulik J. Phys. Chem. Lett. 11 (19), 8067–8076, 2020 | 53 | 2020 |
| First-principles characterization of the elusive i fluorescent state and the structural evolution of retinal protonated schiff base in bacteriorhodopsin JK Yu, R Liang, F Liu, TJ Martínez Journal of the American Chemical Society 141 (45), 18193-18203, 2019 | 53 | 2019 |
| Navigating transition-metal chemical space: Artificial intelligence for first-principles design JP Janet, C Duan, A Nandy, F Liu, HJ Kulik Accounts of Chemical Research 54 (3), 532-545, 2021 | 52 | 2021 |
| Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis F Liu, T Yang, J Yang, E Xu, A Bajaj, HJ Kulik Frontiers in Chemistry 7, 219, 2019 | 49 | 2019 |
| Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics C Duan, F Liu, A Nandy, HJ Kulik Journal of Chemical Theory and Computation 16 (7), 4373-4387, 2020 | 45 | 2020 |
| Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models F Liu, DM Sanchez, HJ Kulik, TJ Martínez International Journal of Quantum Chemistry 119 (1), e25760, 2019 | 45 | 2019 |
| Putting density functional theory to the test in machine-learning-accelerated materials discovery C Duan, F Liu, A Nandy, HJ Kulik The Journal of Physical Chemistry Letters 12 (19), 4628-4637, 2021 | 42 | 2021 |
| Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein M Pinney, A Natarajan, F Yabukarski, DM Sanchez, F Liu, R Liang, ... J. Am. Chem. Soc, 2018 | 40 | 2018 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 37 | 2021 |
| Semi-Supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost C Duan, F Liu, A Nandy, HJ Kulik The Journal of Physical Chemistry Letters 11 (16), 6640-6648, 2020 | 36 | 2020 |
| Nonadiabatic photodynamics of retinal protonated schiff base in channelrhodopsin 2 R Liang, F Liu, TJ Martínez The journal of physical chemistry letters 10 (11), 2862-2868, 2019 | 31 | 2019 |
| Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs M Filatov, F Liu, KS Kim, TJ Martínez The Journal of Chemical Physics 145 (24), 2016 | 31 | 2016 |
Heather J. KulikChemical Engineering and Chemistry, Massachusetts Institute of TechnologyEmail verificata su mit.edu