| The Harvard Clean Energy Project: Large-scale computational screening and design of organic photovoltaics on the World Community Grid J Hachmann, R Olivares-Amaya, S Atahan-Evrenk, C Amador-Bedolla, ... The Journal of Physical Chemistry Letters 2 (17), 2241-2251, 2011 | 814 | 2011 |
| The radical character of the acenes: A density matrix renormalization group study J Hachmann, JJ Dorando, M Avilés, GKL Chan The Journal of Chemical Physics 127 (13), 134309, 2007 | 560 | 2007 |
| Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene D Ghosh, J Hachmann, T Yanai, GKL Chan The Journal of Chemical Physics 128 (14), 144117, 2008 | 424 | 2008 |
| Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry–the Harvard Clean Energy Project J Hachmann, R Olivares-Amaya, A Jinich, AL Appleton, ... Energy & Environmental Science 7 (2), 698-704, 2014 | 313 | 2014 |
| Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group J Hachmann, W Cardoen, GKL Chan The Journal of Chemical Physics 125 (14), 144101, 2006 | 256 | 2006 |
| Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics R Olivares-Amaya, C Amador-Bedolla, J Hachmann, S Atahan-Evrenk, ... Energy & Environmental Science 4 (12), 4849-4861, 2011 | 234 | 2011 |
| The Harvard Organic Photovoltaic Dataset SA Lopez, EO Pyzer-Knapp, GN Simm, T Lutzow, K Li, LR Seress, ... Scientific Data 3, 160086, 2016 | 160 | 2016 |
| Advances of machine learning in molecular modeling and simulation M Haghighatlari, J Hachmann Current Opinion in Chemical Engineering 23, 51-57, 2019 | 144 | 2019 |
| An introduction to the density matrix renormalization group ansatz in quantum chemistry GKL Chan, JJ Dorando, D Ghosh, J Hachmann, E Neuscamman, H Wang, ... Frontiers in Quantum Systems in Chemistry and Physics, 49-65, 2008 | 103 | 2008 |
| ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data M Haghighatlari, G Vishwakarma, D Altarawy, R Subramanian, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (4), e1458, 2020 | 102 | 2020 |
| Targeted excited state algorithms JJ Dorando, J Hachmann, GKL Chan The Journal of Chemical Physics 127 (8), 084109, 2007 | 95 | 2007 |
| Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and a Path to Best Practices for Machine Learning in Chemistry G Vishwakarma, A Sonpal, J Hachmann Trends in Chemistry 3, 146-156, 2021 | 92 | 2021 |
| Analytic response theory for the density matrix renormalization group JJ Dorando, J Hachmann, GKL Chan The Journal of Chemical Physics 130 (18), 184111, 2009 | 71 | 2009 |
| Accelerated discovery of high-refractive-index polyimides via first-principles molecular modeling, virtual high-throughput screening, and data mining MAF Afzal, M Haghighatlari, SP Ganesh, C Cheng, J Hachmann The Journal of Physical Chemistry C 123, 14610-14618, 2019 | 68 | 2019 |
| Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers MAF Afzal, C Cheng, J Hachmann The Journal of Chemical Physics 148 (24), 241712, 2018 | 68 | 2018 |
| Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space J Hachmann, MAF Afzal, M Haghighatlari, Y Pal Molecular Simulation 44 (11), 921-929, 2018 | 55 | 2018 |
| A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules MAF Afzal, A Sonpal, M Haghighatlari, AJ Schultz, J Hachmann Chemical Science 10, 8374-8383, 2019 | 51 | 2019 |
| Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers MAF Afzal, J Hachmann Physical Chemistry Chemical Physics 21, 4452-4460, 2019 | 50 | 2019 |
| The nodes of Hartree–Fock wavefunctions and their orbitals J Hachmann, PTA Galek, T Yanai, GKL Chan, NC Handy Chemical Physics Letters 392 (1-3), 55-61, 2004 | 34 | 2004 |
| Organic photovoltaics C Amador-Bedolla, R Olivares-Amaya, J Hachmann, A Aspuru-Guzik Informatics for Materials Science and Engineering: Data-driven Discovery for …, 2013 | 28 | 2013 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
