Maciej Haranczyk

Summary

Affiliation: Lawrence Berkeley National Laboratory
Country: USA

Publications

  1. doi request reprint Methane storage capabilities of diamond analogues
    Maciej Haranczyk
    Lawrence Berkeley National Laboratory, One Cyclotron Road, MS 50F 1650, Berkeley, CA 94720 8139, USA
    Phys Chem Chem Phys 15:20937-42. 2013
  2. doi request reprint Combinatorial × computational × cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants
    Maciej Haranczyk
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F 1650, Berkeley, California 94720 8139, USA
    J Chem Inf Model 52:2902-9. 2012
  3. pmc Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers
    Maciej Haranczyk
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F 1650, Berkeley, CA 94720, USA
    J Comput Aided Mol Des 24:627-38. 2010
  4. doi request reprint On enumeration of congeners of common persistent organic pollutants
    Maciej Haranczyk
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA 94720 8139, USA
    Environ Pollut 158:2786-9. 2010
  5. doi request reprint Large-scale computational screening of zeolites for ethane/ethene separation
    Jihan Kim
    Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
    Langmuir 28:11914-9. 2012
  6. doi request reprint Similarity-driven discovery of zeolite materials for adsorption-based separations
    Richard L Martin
    Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 USA
    Chemphyschem 13:3595-7. 2012
  7. doi request reprint Optimizing nanoporous materials for gas storage
    Cory M Simon
    Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California, USA
    Phys Chem Chem Phys 16:5499-513. 2014
  8. doi request reprint Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture
    Jihan Kim
    Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
    J Am Chem Soc 134:18940-3. 2012
  9. ncbi request reprint In silico design of porous polymer networks: high-throughput screening for methane storage materials
    Richard L Martin
    Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
    J Am Chem Soc 136:5006-22. 2014
  10. doi request reprint Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
    Fangyong Yan
    Department of Chemical and Biomolecular Engineering, University of California, Berkeley, 201 Gilman Hall, Berkeley, CA 94720, USA
    Phys Chem Chem Phys 15:3264-72. 2013

Collaborators

  • Berend Smit
  • Jihan Kim
  • Tomasz Puzyn
  • Michael W Deem
  • Richard L Martin
  • Li Chiang Lin
  • Cory M Simon
  • Marielle Pinheiro
  • Fangyong Yan
  • Chris H Rycroft
  • Joseph A Swisher
  • Hunaid B Nulwala
  • Enrique Iglesia
  • Erik Albenze
  • Michael Lartey
  • Andrew Jones
  • Krishnan Damodaran
  • Robert L Thompson
  • David R Luebke
  • Thomas F Willems
  • Kuldeep Jariwala
  • Abhoyjit S Bhown
  • Adam H Berger

Detail Information

Publications12

  1. doi request reprint Methane storage capabilities of diamond analogues
    Maciej Haranczyk
    Lawrence Berkeley National Laboratory, One Cyclotron Road, MS 50F 1650, Berkeley, CA 94720 8139, USA
    Phys Chem Chem Phys 15:20937-42. 2013
    ..However, it suffers from limited methane diffusion. Alternatively, the considered Si and Ge-containing analogies have fast diffusive properties but their adsorption is lower, ca. 172-179 VSTP/V, at the same conditions. ..
  2. doi request reprint Combinatorial × computational × cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants
    Maciej Haranczyk
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F 1650, Berkeley, California 94720 8139, USA
    J Chem Inf Model 52:2902-9. 2012
    ..Thus, the C(3) approach may serve as a tool for exploring structural applicability domains of the existing QSPR models for congeneric sets...
  3. pmc Combinatorial-computational-chemoinformatics (C3) approach to finding and analyzing low-energy tautomers
    Maciej Haranczyk
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F 1650, Berkeley, CA 94720, USA
    J Comput Aided Mol Des 24:627-38. 2010
    ..It can serve as an example how to identify the most stable tautomers of molecular systems for which common chemical knowledge had not been sufficient to make definite predictions...
  4. doi request reprint On enumeration of congeners of common persistent organic pollutants
    Maciej Haranczyk
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA 94720 8139, USA
    Environ Pollut 158:2786-9. 2010
    ....
  5. doi request reprint Large-scale computational screening of zeolites for ethane/ethene separation
    Jihan Kim
    Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
    Langmuir 28:11914-9. 2012
    ....
  6. doi request reprint Similarity-driven discovery of zeolite materials for adsorption-based separations
    Richard L Martin
    Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 USA
    Chemphyschem 13:3595-7. 2012
    ..An alternative approach based on similarity searching that enables discovery of materials with optimum adsorption for CO(2) and other molecules at a fraction of the cost of brute-force characterization is demonstrated...
  7. doi request reprint Optimizing nanoporous materials for gas storage
    Cory M Simon
    Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California, USA
    Phys Chem Chem Phys 16:5499-513. 2014
    ..The different models we have developed are aimed to determine how this optimal heat of adsorption is related to the molecular structure of the material...
  8. doi request reprint Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture
    Jihan Kim
    Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
    J Am Chem Soc 134:18940-3. 2012
    ..5 Å. These predictors extend well to different Si:Al ratios and for both Na(+) and Ca(2+) cations, demonstrating their universal applicability in identifying the best-performing aluminosilicate zeolite structures...
  9. ncbi request reprint In silico design of porous polymer networks: high-throughput screening for methane storage materials
    Richard L Martin
    Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
    J Am Chem Soc 136:5006-22. 2014
    ..We found that cooperative methane-methane attractions were present in all of the best-performing materials, highlighting the importance of guest interaction in the design of optimal materials for methane storage. ..
  10. doi request reprint Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
    Fangyong Yan
    Department of Chemical and Biomolecular Engineering, University of California, Berkeley, 201 Gilman Hall, Berkeley, CA 94720, USA
    Phys Chem Chem Phys 15:3264-72. 2013
    ....
  11. doi request reprint Characterization and comparison of pore landscapes in crystalline porous materials
    Marielle Pinheiro
    Computational Research Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F 1650, Berkeley, CA 94720 8139, USA
    J Mol Graph Model 44:208-19. 2013
    ....
  12. doi request reprint In silico screening of carbon-capture materials
    Li Chiang Lin
    Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 1462, USA
    Nat Mater 11:633-41. 2012
    ....