Year |
Citation |
Score |
2020 |
Haghighatlari M, Vishwakarma G, Altarawy D, Subramanian R, Kota BU, Sonpal A, Setlur S, Hachmann J. ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data Wiley Interdisciplinary Reviews: Computational Molecular Science. 10. DOI: 10.1002/Wcms.1458 |
0.7 |
|
2019 |
Afzal MAF, Sonpal A, Haghighatlari M, Schultz AJ, Hachmann J. A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules. Chemical Science. 10: 8374-8383. PMID 31762970 DOI: 10.1039/C9Sc02677K |
0.727 |
|
2019 |
Afzal MAF, Hachmann J. Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers. Physical Chemistry Chemical Physics : Pccp. PMID 30734777 DOI: 10.1039/C8Cp05492D |
0.378 |
|
2019 |
Afzal MAF, Haghighatlari M, Ganesh SP, Cheng C, Hachmann J. Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining The Journal of Physical Chemistry C. 123: 14610-14618. DOI: 10.1021/Acs.Jpcc.9B01147 |
0.8 |
|
2019 |
Haghighatlari M, Hachmann J. Advances of machine learning in molecular modeling and simulation Current Opinion in Chemical Engineering. 23: 51-57. DOI: 10.1016/J.Coche.2019.02.009 |
0.778 |
|
2018 |
Afzal MAF, Cheng C, Hachmann J. Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers. The Journal of Chemical Physics. 148: 241712. PMID 29960320 DOI: 10.1063/1.5007873 |
0.391 |
|
2018 |
Hachmann J, Afzal MAF, Haghighatlari M, Pal Y. Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space Molecular Simulation. 44: 921-929. DOI: 10.1080/08927022.2018.1471692 |
0.77 |
|
2016 |
Lopez SA, Pyzer-Knapp EO, Simm GN, Lutzow T, Li K, Seress LR, Hachmann J, Aspuru-Guzik A. The Harvard organic photovoltaic dataset. Scientific Data. 3: 160086. PMID 27676312 DOI: 10.1038/Sdata.2016.86 |
0.784 |
|
2014 |
Hachmann J, Olivares-Amaya R, Jinich A, Appleton AL, Blood-Forsythe MA, Seress LR, Román-Salgado C, Trepte K, Atahan-Evrenk S, Er S, Shrestha S, Mondal R, Sokolov A, Bao Z, Aspuru-Guzik A. Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry-the Harvard Clean Energy Project Energy and Environmental Science. 7: 698-704. DOI: 10.1039/C3Ee42756K |
0.775 |
|
2013 |
Amador-Bedolla C, Olivares-Amaya R, Hachmann J, Aspuru-Guzik A. Organic Photovoltaics Informatics For Materials Science and Engineering: Data-Driven Discovery For Accelerated Experimentation and Application. 423-442. DOI: 10.1016/B978-0-12-394399-6.00017-5 |
0.757 |
|
2011 |
Hachmann J, Frazier BA, Wolczanski PT, Chan GK. A theoretical study of the 3d-M(smif)2 complexes: structure, magnetism, and oxidation states. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3236-44. PMID 21954028 DOI: 10.1002/Cphc.201100286 |
0.566 |
|
2011 |
Olivares-Amaya R, Amador-Bedolla C, Hachmann J, Atahan-Evrenk S, Sánchez-Carrera RS, Vogt L, Aspuru-Guzik A. Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics Energy and Environmental Science. 4: 4849-4861. DOI: 10.1039/C1Ee02056K |
0.782 |
|
2011 |
Hachmann J, Olivares-Amaya R, Atahan-Evrenk S, Amador-Bedolla C, Sánchez-Carrera RS, Gold-Parker A, Vogt L, Brockway AM, Aspuru-Guzik A. The harvard clean energy project: Large-scale computational screening and design of organic photovoltaics on the world community grid Journal of Physical Chemistry Letters. 2: 2241-2251. DOI: 10.1021/Jz200866S |
0.768 |
|
2010 |
Hachmann J, Olivares-Amaya R, Vogt L, Atahan S, Sanchez-Carrera RS, Gold-Parker A, Lin E, Aspuru-Guzik A. First-principles screening and design of organic photovoltaic materials on the World Community Grid Acs National Meeting Book of Abstracts. |
0.775 |
|
2009 |
Dorando JJ, Hachmann J, Chan GK. Analytic response theory for the density matrix renormalization group. The Journal of Chemical Physics. 130: 184111. PMID 19449912 DOI: 10.1063/1.3121422 |
0.729 |
|
2008 |
Ghosh D, Hachmann J, Yanai T, Chan GK. Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene. The Journal of Chemical Physics. 128: 144117. PMID 18412433 DOI: 10.1063/1.2883976 |
0.644 |
|
2007 |
Hachmann J, Dorando JJ, Avilés M, Chan GK. The radical character of the acenes: a density matrix renormalization group study. The Journal of Chemical Physics. 127: 134309. PMID 17919026 DOI: 10.1063/1.2768362 |
0.738 |
|
2007 |
Dorando JJ, Hachmann J, Chan GK. Targeted excited state algorithms. The Journal of Chemical Physics. 127: 084109. PMID 17764231 DOI: 10.1063/1.2768360 |
0.722 |
|
2006 |
Hachmann J, Cardoen W, Chan GK. Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group. The Journal of Chemical Physics. 125: 144101. PMID 17042573 DOI: 10.1063/1.2345196 |
0.591 |
|
2004 |
Hachmann J, Galek PTA, Yanai T, Chan GKL, Handy NC. The nodes of Hartree-Fock wavefunctions and their orbitals Chemical Physics Letters. 392: 55-61. DOI: 10.1016/J.Cplett.2004.04.070 |
0.603 |
|
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