Publications

2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2004 | Metrics


2019

  1. M.A.F. Afzal, M. Haghighatlari, S. Prasad 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. (2019), accepted. (invited)
    DOI: 10.26434/chemrxiv.7670903.v1
  2. M.A.F. Afzal, J. Hachmann, High-Throughput Computational Studies in Catalysis and Materials Research, and Their Impact on Rational Design, in Big Data Methods in Experimental Materials Discovery, S. Kalidindi, T. Lookman (Eds.), World Scientific, Singapore (2019), submitted. (invited)
    ISBN: TBD; DOI: arXiv:1902.03721
  3. M. Haghighatlari, J. Hachmann, Advances of Machine Learning in Molecular Modeling and Simulation, Curr. Opin. Chem. Eng. 23 (2019), 51-57. (invited)
    DOI: 10.1016/j.coche.2019.02.009
  4. 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 (2019), 4452-4460.
    DOI: 10.1039/C8CP05492D

2018

  1. R. Asatryan, Y. Pal, J. Hachmann, E. Ruckenstein, Roaming-Like Mechanism for the Dehydration of Diol Radicals, J. Phys. Chem. A 122 (2018), 9738-9754.
    DOI: 10.1021/acs.jpca.8b08690
  2. A. Sonpal, J. Hachmann, Predicting Melting Points of Deep Eutectic Solvents, MSc Thesis, University at Buffalo – SUNY (2018).
    HDL: 10477/78667
  3. G. Vishwakama, J. Hachmann, Machine Learning Model Selection for Predicting Properties of High-Refractive-Index Polymers, MSc Thesis, University at Buffalo – SUNY (2018).
    HDL: 10477/78589
  4. 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).
    HDL: 10477/77967
  5. 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
  6. 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).
    DOI: TBD
  7. 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. (invited)
    DOI: 10.1080/08927022.2018.1471692
  8. 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).
    HDL: TBD
  9. 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. (invited)
    DOI: 10.1063/1.5007873

2017

  1. 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.
    DOI: 10.1039/c7sc00703e

2016

  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).
    HDL: 10477/76228
  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.
    DOI: 10.1038/sdata.2016.86

2015

  1. C.-Y. Shih, J. Hachmann, Systematic Trends in Results from Different Density Functional Theory Models, MSc Thesis, University at Buffalo – SUNY (2015).
    HDL: 10477/51816

2014

  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.
    DOI: 10.1039/c3ee42756k

2013

  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. (invited)
    DOI: 10.1016/B978-0-12-394399-6.00017-5

2011

  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.
    DOI: 10.1039/c1ee02056k
  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. (invited)
    DOI: 10.1021/jz200866s
  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.
    DOI: 10.1002/cphc.201100286

2010

  1. J. Hachmann, G.K.-L. Chan, Ab Initio Density Matrix Renormalization Group Methodology and Computational Transition Metal Chemistry, PhD Dissertation, Cornell University (2010).
    HDL: 1813/14774

2009

  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.
    DOI: 10.1063/1.3121422

2008

  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.
    DOI: 10.1063/1.2883976
  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.
    DOI: 10.1007/978-1-4020-8707-3_4

2007

  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.
    DOI: 10.1063/1.2768362
  2. J.J. Dorando, J. Hachmann, G.K.-L. Chan, Targeted Excited State Algorithms, J. Chem. Phys. 127 (2007), 084109.
    DOI: 10.1063/1.2768360

2006

  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.
    DOI: 10.1063/1.2345196

2004

  1. J. Hachmann, N.C. Handy, Nodal Hypersurfaces and Sign Domains in Many-Electron Wavefunctions, DiplChem Thesis, University of Jena (2004).
    HDL: N/A
  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.
    DOI: 10.1016/j.cplett.2004.04.070

 

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Summary: 1517 citations; h-index: 12; i10-index: 13; more details on Google Scholar


(Last update: 2019-05-15)