Publications by Topic

Organic Electronics | HTPS, Big Data & Machine Learning | Catalysis & Coordination Chemistry | New Methods | DMRG | Other

Organic Electronics

  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.

 

HTPS, Big Data & Machine Learning

  • 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.
  • 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.
  • 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.
  • 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.

 

Catalysis & Coordination Chemistry

  • 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.

 

New Methods

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

 

DMRG

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

 

Other

  • 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.