Publications by Topic

HTPS, Big Data, Machine Learning | Organic Electronics, Optical Polymers | Catalysis, Reactions, Coordination Chemistry | New Methods | DMRG | Other Topics | Theses, Dissertations


High-Throughput Screening, Big Data, and Machine Learning

  • M.A.F. Afzal, J. Hachmann, From virtual high-throughput screening and machine learning to the discovery and rational design of polymers for optical applications, PhD dissertation, University at Buffalo – SUNY (2018).
  • A.L. Ferguson, J. Hachmann, Machine learning and data science in materials design: A themed collection (editorial), Mol. Syst. Des. Eng. 3 (2018), 429-430. DOI: 10.1039/C8ME90007H
  • J. Hachmann,T. Windus, J. McLean, V. Allwardt, 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 (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 (2018), 921-929. DOI: 10.1080/08927022.2018.1471692
  • 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).
  • 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 (2018), 241712.
  • 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).
  • 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.
  • C.-Y. Shih, J. Hachmann, Systematic trends in results from different density functional theory models, MSc thesis, University at Buffalo – SUNY (2015).
  • 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.

 

Organic Electronics and Optical Polymers

  • M.A.F. Afzal, J. Hachmann, From virtual high-throughput screening and machine learning to the discovery and rational design of polymers for optical applications, PhD dissertation, University at Buffalo – SUNY (2018).
  • 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).
  • 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.
  • C.-Y. Shih, J. Hachmann, Systematic trends in results from different density functional theory models, MSc thesis, University at Buffalo – SUNY (2015).
  • 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.
  • J. Hachmann, G.K.-L. Chan, Ab initio density matrix renormalization group methodology and computational transition metal chemistry, PhD dissertation, Cornell University (2010).
  • 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.

 

Catalysis, Reactions, and Coordination Chemistry

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

 

New Methods

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

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

 

Theses and Dissertations

  • M.A.F. Afzal, J. Hachmann, From virtual high-throughput screening and machine learning to the discovery and rational design of polymers for optical applications, PhD dissertation, University at Buffalo – SUNY (2018).
  • 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).
  • 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).
  • C.-Y. Shih, J. Hachmann, Systematic trends in results from different density functional theory models, MSc thesis, University at Buffalo – SUNY (2015).
  • J. Hachmann, G.K.-L. Chan, Ab initio density matrix renormalization group methodology and computational transition metal chemistry, PhD dissertation, Cornell University (2010).
  • J. Hachmann, N.C. Handy, Nodal hypersurfaces and sign domains in many-electron wavefunctions, DiplChem thesis, University of Jena (2004).