Sort by coauthor Filter by journal year Search Clear
Range: 2004 2006 2007 2008 2009 2011 2014 2016 2017 2018 2019 2020 2021 to 2004 2006 2007 2008 2009 2011 2014 2016 2017 2018 2019 2020 2021
G. Vishwakarma, A. Sonpal, J. Hachmann, “Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and Best Practices for Machine Learning in Chemistry ”, Trends Chem. 3 , 146-156 (2021). M. D. Hanwell, C. Harris, A. Genova, M. Haghighatlari, M. El Khatib, P. Avery, J. Hachmann, W. A. de Jong, “Open Chemistry,JupyterLab,REST, and quantum chemistry ”, Int. J. Quantum Chem. 121 , e26472 (2021). M. Haghighatlari, G. Vishwakarma, D. Altarawy, R. Subramanian, B. U. Kota, A. Sonpal, S. Setlur, J. Hachmann, “ChemML: A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data ”, Wiley Interdiscip. Rev.-Comput. Mol. Sci. 10 , e1458 (2020). M. A. F. Afzal, A. Sonpal, M. Haghighatlari, A. J. Schultz, J. Hachmann, “A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules ”, Chem. Sci. 10 , 8374-8383 (2019). M. Haghighatlari, J. Hachmann, “Advances of machine learning in molecular modeling and simulation ”, Curr. Opin. Chem. Eng. 23 , 51-57 (2019). M. A. F. Afzal, M. Haghighatlari, S. P. Ganesh, C. Cheng, J. Hachmann, “Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining ”, J. Phys. Chem. C 123 , 14610-14618 (2019). M. A. F. Afzal, J. Hachmann, “Benchmarking DFT approaches for the calculation of polarizability inputs for refractive index predictions in organic polymers ”, Phys. Chem. Chem. Phys. 21 , 4452-4460 (2019). M. A. F. Afzal, C. Cheng, J. Hachmann, “Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers ”, J. Chem. Phys. 148 , 241712 (2018). R. Asatryan, Y. Pal, J. Hachmann, E. Ruckenstein, “Roaming-like Mechanism for Dehydration of Diol Radicals ”, J. Phys. Chem. A 122 , 9738-9754 (2018). J. Hachmann, M. A. F. Afzal, M. Haghighatlari, Y. Pal, “Building and deploying a cyberinfrastructure for the data-driven design of chemical systems and the exploration of chemical space ”, Mol. Simul. 44 , 921-929 (2018). A. Ferguson, J. Hachmann, “Machine learning and data science in materials design: a themed collection ”, Mol. Syst. Des. Eng. 3 , 429-430 (2018). R. Asatryan, E. Ruckenstein, J. Hachmann, “Revisiting the polytopal rearrangements in penta-coordinate d(7)-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerization ”, Chem. Sci. 8 , 5512-5525 (2017). S. A. Lopez, E. O. Pyzer-knapp, G. N. Simm, T. Lutzow, K. W. Li, L. R. Seress, J. Hachmann, A. Aspuru-Guzik, “The Harvard organic photovoltaic dataset ”, Sci. Data 3 , UNSP 160086 (2016). J. Hachmann, R. Olivares-Amaya, A. Jinich, A. L. Appleton, M. A. Blood-Forsythe, L. R. Seress, C. Roman-Salgado, K. Trepte, S. Atahan-Evrenk, S. Er, S. Shrestha, R. Mondal, A. Sokolov, Z. A. Bao, A. Aspuru-Guzik, “Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry - the Harvard Clean Energy Project ”, Energy Environ. Sci. 7 , 698-704 (2014). J. Hachmann, R. Olivares-Amaya, S. Atahan-Evrenk, C. Amador-Bedolla, R. S. Sánchez-Carrera, A. Gold-Parker, L. Vogt, A. M. Brockway, A. Aspuru-Guzik, “The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid ”, J. Phys. Chem. Lett. 2 , 2241-2251 (2011). R. Olivares-Amaya, C. Amador-Bedolla, J. Hachmann, S. Atahan-Evrenk, R. S. Sánchez-Carrera, L. Vogt, A. Aspuru-Guzik, “Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics ”, Energy Environ. Sci. 4 , 4849-4861 (2011). J. Hachmann, B. A. Frazier, P. T. Wolczanski, G. K.-L. Chan, “A Theoretical Study of the 3d-M(smif)₂ Complexes: Structure, Magnetism, and Oxidation States ”, ChemPhysChem 12 , 3236-3244 (2011). J. J. Dorando, J. Hachmann, G. K.-L. Chan, “Analytic response theory for the density matrix renormalization group ”, J. Chem. Phys. 130 , 184111 (2009). D. Ghosh, J. Hachmann, T. Yanai, G. K.-L. Chan, “Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene ”, J. Chem. Phys. 128 , 144117 (2008). J. J. Dorando, J. Hachmann, G. K.-L. Chan, “Targeted excited state algorithms ”, J. Chem. Phys. 127 , 084109 (2007). J. Hachmann, J. J. Dorando, M. Avilés, G. K.-L. Chan, “The radical character of the acenes: A density matrix renormalization group study ”, J. Chem. Phys. 127 , 134309 (2007). J. Hachmann, W. Cardoen, G. K.-L. Chan, “Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group ”, J. Chem. Phys. 125 , 144101 (2006). J. Hachmann, P. T. A. Galek, T. Yanai, G. K.-L. Chan, N. C. Handy, “The nodes of Hartree-Fock wavefunctions and their orbitals ”, Chem. Phys. Lett. 392 , 55-61 (2004).