2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2004 | Metrics


  1. A.L. Ferguson, J. Hachmann, Machine learning and data science in materials design: A themed collection (editorial), Mol. Syst. Des. Eng., in print (2018).
  2. J. Hachmann, T. Windus, J. McLean, A. Schrimpe-Rutledge, M.A.F. Afzal, M. Haghighatlari, Framing the role of big data and modern data science in chemistry, NSF CHE Workshop Report, in preparation (2018).
  3. 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., submitted (2018).
  4. V. Kumaran Sudalayandi Rajeswari, J. Hachmann, First-principles modeling of polymer degradation kinetics and virtual high-throughput screening of candidates for biodegradable polymers, MSc thesis, University at Buffalo – SUNY (2018).


  1. 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, ChemRxiv (2017), 5446564.v1.
  2. R. Asatryan, E. Ruckenstein, J. Hachmann, Revisiting the polytopal rearrangements in penta-coordinate d7-metallocomplexes: modified Berry pseudorotation, octahedral switch, and butterfly isomerization, Chem. Sci. 8 (2017), 5512–5525.


  1. Y. Tian, J. Hachmann, Inheritance of molecular orbital energies from monomer building blocks to larger copolymers in organic semiconductors, MSc thesis, University at Buffalo – SUNY (2016).
  2. E.O. Pyzer-Knapp, G. Simm, T. Lutzow, K. Li, L.R. Seress, J. Hachmann, A. Aspuru-Guzik, The Harvard Organic Photovoltaic Dataset, Sci. Data 3 (2016), 160086.


  1. C.-Y. Shih, J. Hachmann, Systematic trends in results from different density functional theory models, MSc thesis, University at Buffalo – SUNY (2015).


  1. J. Hachmann, R. Olivares-Amaya, A. Jinich, A.L. Appleton, M.A. Blood-Forsythe, L.R. Seress, C. Román-Salgado, K. Trepte, S. Atahan-Evrenk, S. Er, S. Shrestha, R. Mondal, A. Sokolov, Z. 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 (2014), 698–704.


  1. C. Amador-Bedolla, R. Olivares-Amaya, J. Hachmann, A. Aspuru-Guzik, Organic photovoltaics, in Informatics for Materials Science and Engineering – Data-driven Discovery for Accelerated Experimentation and Application, K. Rajan (Ed.), Elsevier, Amsterdam (2013), 423–442.


  1. 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 (2011), 4849–4861.
  2. 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 (2011), 2241–2251.
    DOI: 10.1021/jz200866s   |   Download   |   BibTeX   |   Discuss
  3. 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 (2011), 3236–3244.


  1. J. Hachmann, G.K.-L. Chan, Ab initio density matrix renormalization group methodology and computational transition metal chemistry, PhD thesis, Cornell University (2010).


  1. J.J. Dorando, J. Hachmann, G.K.-L. Chan, Analytic response theory for the density matrix renormalization group, J. Chem. Phys. 130 (2009), 184111.


  1. D. Ghosh, J. Hachmann, T. Yanai, G.K.-L. Chan, Orbital optimization in the density matrix renormalization group, with application to polyenes and β-carotene, J. Chem. Phys. 128 (2008), 144117.
  2. G.K.-L. Chan, J.J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, T. Yanai, An introduction to the density matrix renormalization group ansatz in quantum chemistry, Prog. Theor. Chem. Phys. 18 (2008), 49–65.


  1. 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 (2007), 134309.
  2. J.J. Dorando, J. Hachmann, G.K.-L. Chan, Targeted excited state algorithms, J. Chem. Phys. 127 (2007), 084109.


  1. 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 (2006), 144101.


  1. J. Hachmann, N.C. Handy, Nodal hypersurfaces and sign domains in many-electron wavefunctions, DiplChem thesis, University of Jena (2004).
  2. 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 (2004), 55–61.


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Summary: 1200+ citations; h-index: 10; i10-index: 10