Johannes Hachmann, Ph.D., M.Sc., Dipl.-Chem., - Publications

Chemical and Biological Engineering State University of New York, Buffalo, Buffalo, NY, United States 
Theoretical Chemistry, Quantum Chemistry, Computational Chemistry, Molecular Modeling, Computational Materials Science

20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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  0.392
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  0.771
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  0.783
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  0.776
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  0.758
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  0.571
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 0.776
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  0.647
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  0.723
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  0.595
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
Show low-probability matches.