Johannes Hachmann

PhD

Johannes Hachmann

PhD

Johannes Hachmann

PhD

Research Topics

Computational chemistry and materials science; virtual high-throughput and Big Data; machine learning; electronic structure theory and methods; quantum effects in catalysis and materials; rational design

Contact Information

612 Furnas Hall

Buffalo NY, 14260

Phone: (716) 645-1524

Fax: (716) 645-3822

hachmann@buffalo.edu

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Publications

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  • 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). link
  • 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). link
  • 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). link
  • 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). link
  • 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). link
  • 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). link
  • J. J. Dorando, J. Hachmann, G. K.-L. Chan, “Analytic response theory for the density matrix renormalization group”, J. Chem. Phys. 130, 184111 (2009). link
  • 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). link
  • J. J. Dorando, J. Hachmann, G. K.-L. Chan, “Targeted excited state algorithms”, J. Chem. Phys. 127, 084109 (2007). link
  • 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). link
  • 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). link
  • 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). link

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