Publications

order by topic

2017

  • A. Carof, S. Giannini, and J. Blumberger, “Detailed balance, internal consistency and energy conservation in fragment orbital-based surface hopping,” J. Chem. Phys., accepted, 2017.
    [Bibtex]
    @article{Carof17,
    author = {Carof, A. and Giannini, S. and Blumberger, J.},
    title = {{Detailed balance, internal consistency and energy
    conservation in fragment orbital-based surface hopping}},
    journal = {{J. Chem. Phys., accepted}},
    volume = {},
    pages = {},
    keywords = {A1. Non-adiabatic molecular dynamics: Methodology},
    year = {2017},
    type = {Journal Article},
    doi = {}
    }
  • [DOI] X. Jiang, Z. Futera, M. E. Ali, F. Gajdos, G. F. von Rudorff, A. Carof, M. Breuer, and J. Blumberger, “Cysteine linkages accelerate electron flow through tetra-heme protein STC,” J. Am. Chem. Soc., vol. just accepted, 2017.
    [Bibtex]
    @article{Jiang17,
    author = {Jiang, X. and Futera, Z. and Ali, Md. E. and Gajdos, F.
    and Rudorff, G. F. von and Carof, A. and Breuer, M.
    and Blumberger, J.},
    title = {{Cysteine linkages accelerate electron flow through tetra-heme
    protein STC}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {just accepted},
    pages = {},
    keywords = {B4. Electron Transfer: Proteins},
    year = {2017},
    type = {Journal Article},
    doi = {10.1021/jacs.7b08831}
    }
  • [DOI] M. Breuer, K. M. Rosso, and J. Blumberger, “Redox potentials in the decaheme cytochrome MtrF: Poisson–Boltzmann vs. molecular dynamics simulations,” Proc. Nat. Acad. Sci. USA, 2017.
    [Bibtex]
    @article{Breuer17,
    author = {Breuer, M. and Rosso, K. M. and Blumberger, J.},
    title = {{Redox potentials in the decaheme cytochrome MtrF: Poisson–Boltzmann
    vs. molecular dynamics simulations}},
    journal = {{Proc. Nat. Acad. Sci. USA}},
    volume = {},
    pages = {},
    keywords = {B4. Electron Transfer: Proteins},
    year = {2017},
    type = {Journal Article},
    doi = {10.1073/pnas.1716813114}
    }
  • [DOI] Z. Futera and J. Blumberger, “Electronic couplings for charge transfer across molecule/metal and molecule/semiconductor interfaces: performance of the projector operator-based diabatization approach,” J. Phys. Chem. C, vol. 121, pp. 19677-19689, 2017.
    [Bibtex]
    @article{Zdenek17,
    author = {Futera, Z. and Blumberger, J.},
    title = {{Electronic couplings for charge transfer across molecule/metal and molecule/semiconductor interfaces: performance of the projector operator-based diabatization approach}},
    journal = {{J. Phys. Chem. C}},
    volume = {121},
    pages = {19677-19689},
    keywords = {B1. Electron Transfer: Methodology},
    year = {2017},
    type = {Journal Article},
    doi = {10.1021/acs.jpcc.7b06566}
    }
  • [DOI] H. Oberhofer, K. Reuter, and J. Blumberger, “Charge Transport in Molecular Materials: an Assessment of Computational Methods,” Chem. Rev., vol. 117, pp. 10319-10357, 2017.
    [Bibtex]
    @article{Oberhofer17,
    author = {Oberhofer, H. and Reuter, K. and Blumberger, J.},
    title = {{Charge Transport in Molecular Materials: an Assessment of Computational Methods}},
    journal = {{Chem. Rev.}},
    volume = {117},
    pages = {10319-10357},
    keywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},
    year = {2017},
    type = {Journal Article},
    doi = {10.1021/acs.chemrev.7b00086}
    }
  • [DOI] G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, “Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces,” J. Chem. Theor. Comput., vol. 13, pp. 2178-2184, 2017.
    [Bibtex]
    @article{Rudorff17,
    author = {Rudorff, G. F. von and Jakobsen, R. and Rosso, K. M and Blumberger, J.},
    title = {{Improving the performance of hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces}},
    journal = {{J. Chem. Theor. Comput.}},
    volume = {13},
    pages = {2178-2184},
    keywords = {B1. Electron Transfer: Methodology},
    year = {2017},
    type = {Journal Article},
    doi = {10.1021/acs.jctc.6b01121}
    }
  • [DOI] H. Yang, F. Gajdos, and J. Blumberger, “Inter-molecular charge transfer parameters, electron-phonon couplings, and the validity of polaron hopping models in organic semiconducting crystals: rubrene, pentacene and C60,” J. Phys. Chem. C, vol. 121, pp. 7689-7696, 2017.
    [Bibtex]
    @article{Yang17,
    author = {Yang, H. and Gajdos, F. and Blumberger, J.},
    title = {{Inter-molecular charge transfer parameters, electron-phonon couplings,
    and the validity of polaron hopping models in organic semiconducting
    crystals: rubrene, pentacene and C60}},
    journal = {{J. Phys. Chem. C}},
    keywords = {B3. Electron Transfer: Organic Molecules and Semiconductors},
    volume = {121},
    pages = {7689-7696},
    year = {2017},
    type = {Journal Article},
    doi = {10.1021/acs.jpcc.7b00618}
    }
  • [DOI] M. E. McBriarty, G. F. von Rudorff, J. E. Stubbs, P. J. Eng, J. Blumberger, and K. M. Rosso, “Structure and dynamics at a complex hematite-water interface,” J. Am. Chem. Soc., vol. 139, pp. 2581-2584, 2017.
    [Bibtex]
    @article{McBriarty17,
    author = {McBriarty, M. E. and Rudorff, G. F. von and Stubbs, J. E. and Eng, P. J. and Blumberger, J. and Rosso, K. M.},
    title = {{Structure and dynamics at a complex hematite-water interface}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {139},
    pages = {2581-2584},
    keywords = {B2. Electron Transfer: Oxide Materials},
    year = {2017},
    type = {Journal Article},
    doi = {10.1021/jacs.6b13096}
    }
  • [DOI] A. Kubas, C. Orain, D. De Sancho, L. Saujet, M. Sensi, C. Gauquelin, I. Meynial-Salles, P. Soucaille, H. Bottin, C. Baffert, V. Fourmond, R. B. Best, J. Blumberger, and C. Leger, “Mechanism of O2 diffusion and reduction in FeFe hydrogenase,” Nature Chemistry, vol. 9, pp. 88-95, 2017.
    [Bibtex]
    @article{Kubas17,
    author = {Kubas, A. and Orain, C. and De Sancho, D. and
    Saujet, L. and Sensi, M. and Gauquelin, C. and
    Meynial-Salles, I. and Soucaille, P. and Bottin, H.
    and Baffert, C. and Fourmond, V. and Best, R. B.
    and Blumberger, J. and Leger, C.},
    title = {{Mechanism of O2 diffusion and reduction in FeFe
    hydrogenase}},
    journal = {{Nature Chemistry}},
    volume = {9},
    pages = {88-95},
    year = {2017},
    keywords= {D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1038/nchem.2592}
    }

2016

  • [DOI] S. C. Althorpe, N. Ananth, G. Angulo, R. D. Astumian, V. Beniwal, J. Blumberger, P. G. Bolhuis, B. Ensing, D. R. Glowacki, S. Habershon, S. Hammes-Schiffer, T. J. H. Hele, N. Makri, D. E. Manolopoulos, L. K. McKemmish, M. T. F. III, W. H. Miller, A. J. Mulholland, T. Nekipelova, E. Pollak, J. O. Richardson, M. Richter, P. R. Chowdhury, D. Shalashilin, and R. Szabla, “Non-adiabatic reactions: general discussion,” Faraday Discuss., pp. 311-344, 2016.
    [Bibtex]
    @article{Althorpe16,
    author = {Althorpe, S. C. and Ananth, N. and G. Angulo and Astumian, R. D. and Beniwal, V. and J. Blumberger and Bolhuis, P. G. and Ensing, B. and Glowacki, D. R. and Habershon, S. and Hammes-Schiffer, S. and Hele, T. J. H. and N. Makri and Manolopoulos, D. E. and McKemmish, L. K. and III, T. F. Miller and Miller, W. H. and Mulholland, A. J. and Nekipelova, T. and Pollak, E. and Richardson, J. O. and Richter, M. and Chowdhury, P. R. and Shalashilin, D. and Szabla, R.},
    title = {{Non-adiabatic reactions: general discussion}},
    journal = {{Faraday Discuss.}},
    pages = {311-344},
    keywords = {A1. Non-adiabatic molecular dynamics: Methodology},
    DOI = {10.1039/c6fd90078j},
    year = {2016},
    type = {Journal Article},
    doi = {10.1039/C6FD90078J}
    }
  • [DOI] J. Spencer, L. Scalfi, A. Carof, and J. Blumberger, “Confronting Surface Hopping Molecular Dynamics with Marcus Theory for a molecular donor-acceptor system,” Faraday Discuss., vol. 195, pp. 215-236, 2016.
    [Bibtex]
    @article{Spencer16faraday,
    author = {Spencer, J. and Scalfi, L. and Carof, A. and Blumberger, J.},
    title = {{Confronting Surface Hopping Molecular Dynamics
    with Marcus Theory for a molecular donor-acceptor system}},
    journal = {{Faraday Discuss.}},
    volume = {195},
    pages = {215-236},
    year = {2016},
    keywords = {A1. Non-adiabatic molecular dynamics: Methodology},
    doi = {10.1039/C6FD00107F}
    }
  • [DOI] J. Spencer, F. Gajdos, and J. Blumberger, “FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials,” J. Chem. Phys., vol. 145, p. 64102, 2016.
    [Bibtex]
    @article{Spencer16jcp,
    author = {Spencer, J. and Gajdos, F. and Blumberger, J.},
    title = {{FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials}},
    journal = {{J. Chem. Phys.}},
    volume = {145},
    pages = {064102},
    year = {2016},
    keywords = {A1. Non-adiabatic molecular dynamics: Methodology},
    doi = {10.1063/1.4960144}
    }
  • [DOI] N. Gillet, L. Berstis, X. Wu, F. Gajdos, A. Heck, A. de la Lande, J. Blumberger, and M. Elstner, “Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level,” J. Chem. Theor. Comput., vol. 12, pp. 4793-4805, 2016.
    [Bibtex]
    @article{Gillet16,
    author = {Gillet, N. and Berstis, L. and Wu, X. and Gajdos, F. and Heck, A. and Lande, A. de la and Blumberger, J. and Elstner, M.},
    title = {{Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level}},
    journal = {{J. Chem. Theor. Comput.}},
    volume = {12},
    pages = {4793-4805},
    keywords = {B1. Electron Transfer: Methodology},
    DOI = {10.1021/acs.jctc.6b00564},
    year = {2016},
    type = {Journal Article}
    }
  • [DOI] G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, “Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics,” J. Phys.: Condens. Matter, vol. 28, p. 394001, 2016.
    [Bibtex]
    @article{Rudorff16jp,
    author = {von Rudorff, G. F. and Jakobsen, R. and Rosso, K. M
    and Blumberger, J.},
    title = {{Hematite(001)-liquid water interface from
    hybrid density functional-based molecular dynamics}},
    journal = {{J. Phys.: Condens. Matter}},
    volume = {28},
    pages = {394001},
    year = {2016},
    keywords= {B2. Electron Transfer: Oxide Materials},
    doi = {10.1088/0953-8984/28/39/394001}
    }
  • [DOI] P. Wang, D. De Sancho, R. B. Best, and J. Blumberger, “Chapter 13: Computation of rate constants for diffusion of small ligands to and from buried protein active sites,” Methods in Enzymology, vol. 578, pp. 299-326, 2016.
    [Bibtex]
    @article{Wang16,
    author = {Wang, P. and De Sancho, D. and Best, R. B.
    and Blumberger, J.},
    title = {{Chapter 13: Computation of rate constants for diffusion
    of small ligands to and from buried protein
    active sites}},
    journal = {{Methods in Enzymology}},
    volume = {578},
    pages = {299-326},
    year = {2016},
    keywords= {D1. Ligand diffusion and binding: Methodology},
    doi = {10.1016/bs.mie.2016.05.039}
    }
  • [DOI] G. F. von Rudorff, R. Jakobsen, K. M. Rosso, and J. Blumberger, “Fast interconversion of hydrogen bonding at the hematite(001)-liquid water interface,” J. Phys. Chem. Lett., vol. 7, pp. 1155-1160, 2016.
    [Bibtex]
    @article{Rudorff16,
    author = {von Rudorff, G. F. and Jakobsen, R. and Rosso, K. M
    and Blumberger, J.},
    title = {{Fast interconversion of hydrogen bonding at the
    hematite(001)-liquid water interface}},
    journal = {{J. Phys. Chem. Lett.}},
    volume = {7},
    pages = {1155-1160},
    year = {2016},
    keywords= {B2. Electron Transfer: Oxide Materials},
    doi = {10.1021/acs.jpclett.6b00165}
    }

2015

  • [DOI] M. Breuer, K. M. Rosso, and J. Blumberger, “Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulation,” Biophys. J., vol. 109, pp. 2614-2624, 2015.
    [Bibtex]
    @article{Breuer15bj,
    author = {Breuer, M. and Rosso, K. M. and Blumberger, J.},
    title = {{Flavin binding to the deca-heme cytochrome MtrC: Insights from computational molecular simulation}},
    journal = {{Biophys. J.}},
    volume = {109},
    pages = {2614-2624},
    year = {2015},
    keywords= {B4. Electron Transfer: Proteins},
    doi = {10.1016/j.bpj.2015.10.038}
    }
  • [DOI] J. Blumberger, “Recent advances in the theory and molecular simulation of biological electron transfer reactions,” Chem. Rev., vol. 115, pp. 11191-11238, 2015.
    [Bibtex]
    @article{Blumberger15,
    author = {Blumberger, J.},
    title = {{Recent advances in the theory and molecular simulation of biological electron transfer reactions}},
    journal = {{Chem. Rev.}},
    volume = {115},
    pages = {11191-11238},
    year = {2015},
    keywords= {B4. Electron Transfer: Proteins},
    doi = {10.1021/acs.chemrev.5b00298}
    }
  • [DOI] D. De Sancho, A. Kubas, P. Wang, J. Blumberger, and R. B. Best, “Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin,” J. Chem. Theory Comput., vol. 11, p. 1919, 2015.
    [Bibtex]
    @article{DeSancho15,
    author = {De Sancho, D. and Kubas, A. and Wang, P. and Blumberger, J. and Best, R. B.},
    title = {{Identification of Mutational Hot Spots for
    Substrate Diffusion: Application
    to Myoglobin}},
    journal = {{J. Chem. Theory Comput.}},
    volume = {11},
    pages = {1919},
    year = {2015},
    keywords= {D1. Ligand diffusion and binding: Methodology},
    doi = {10.1021/ct5011455}
    }
  • [DOI] K. P. McKenna and J. Blumberger, “First principles modelling of electron tunneling between defects in m-HfO2,” Microelectronic Engineering, vol. 147, pp. 235-238, 2015.
    [Bibtex]
    @article{McKenna15,
    author = {McKenna, K. P. and Blumberger, J.},
    title = {{First principles modelling of electron tunneling between defects in m-HfO2}},
    journal = {{Microelectronic Engineering}},
    volume = {147},
    pages = {235-238},
    year = {2015},
    keywords={B2. Electron Transfer: Oxide Materials},
    doi = {10.1016/j.mee.2015.04.009}
    }
  • [DOI] A. Kubas, F. Gajdos, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger, “Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.,” Phys. Chem. Chem. Phys., vol. 17, pp. 14342-14354, 2015.
    [Bibtex]
    @article{Kubas15pccp,
    author = {Kubas, A. and Gajdos, F. and Heck, A. and Oberhofer, H. and Elstner, M. and Blumberger, J.},
    title = {{Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.}},
    journal = {{Phys. Chem. Chem. Phys.}},
    volume = {17},
    pages = {14342-14354},
    year = {2015},
    keywords={B1. Electron Transfer: Methodology},
    doi = {10.1039/C4CP04749D}
    }
  • [DOI] M. Breuer, K. M. Rosso, J. Blumberger, and J. N. Butt, “Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, Functions and Opportuntities,” J. R. Soc. Interface, vol. 12, p. 20141117, 2015.
    [Bibtex]
    @article{Breuer15,
    author = {Breuer, M. and Rosso, K. M. and Blumberger, J. and Butt, J. N.},
    title = {{Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, Functions and Opportuntities}},
    journal = {{J. R. Soc. Interface}},
    volume = {12},
    pages = {20141117},
    year = {2015},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1098/rsif.2014.1117}
    }

2014

  • [DOI] V. Fourmond, C. Greco, K. Sybirna, C. Baffert, P. Wang, P. Ezanno, M. Montefiori, M. Bruschi, I. Meynial-Salles, P. Soucaille, J. Blumberger, H. Bottin, D. L. Gioia, and C. Leger, “The oxidative inactivation of FeFe hydrogenase reveals the plasticity of the H-cluster,” Nature Chemistry, vol. 6, p. 336, 2014.
    [Bibtex]
    @article{Fourmond14,
    author = {V. Fourmond and C. Greco and K. Sybirna and C. Baffert and P. Wang and P. Ezanno and M. Montefiori and M. Bruschi and I. Meynial-Salles and P. Soucaille and J. Blumberger and H. Bottin and L. De Gioia and Leger, C.},
    title = {{The oxidative inactivation of FeFe hydrogenase reveals the plasticity of the H-cluster}},
    journal = {{Nature Chemistry}},
    volume = {6},
    pages = {336},
    year = {2014},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1038/nchem.1892}
    }
  • [DOI] A. Kubas, D. D. Sancho, R. Best, and J. Blumberger, “Aerobic damage of [FeFe] hydrogenases: activation barriers for O2 chemical attachment,” Angew. Chem. Int. Ed., vol. 53, pp. 4081-4084, 2014.
    [Bibtex]
    @article{Kubas14acie,
    author = {Kubas, A. and Sancho, D. De and Best, R. and Blumberger, J.},
    title = {{Aerobic damage of [FeFe] hydrogenases: activation barriers for O2 chemical attachment}},
    journal = {{Angew. Chem. Int. Ed.}},
    volume = {53},
    pages = {4081-4084},
    year = {2014},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1002/anie.201400534}
    }
  • [DOI] A. Kubas, F. Hoffmann, A. Heck, H. Oberhofer, M. Elstner, and J. Blumberger, “Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations,” J. Chem. Phys., vol. 140, p. 104105, 2014.
    [Bibtex]
    @article{Kubas14jcp,
    author = {Kubas, A. and Hoffmann, F. and Heck, A. and Oberhofer, H. and Elstner, M. and Blumberger, J.},
    title = {{Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations}},
    journal = {{J. Chem. Phys.}},
    volume = {140},
    pages = {104105},
    year = {2014},
    keywords={B1. Electron Transfer: Methodology},
    doi = {10.1063/1.4867077}
    }
  • [DOI] C. Greco, V. Fourmond, C. Baffert, P. Wang, S. Dementin, P. Bertrand, M. Bruschi, J. Blumberger, L. de Gioia, and C. Leger, “Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes,” Energy Environ. Sci., vol. 7, p. 3543, 2014.
    [Bibtex]
    @article{Greco14,
    author = {Greco, C. and Fourmond, V. and Baffert, C. and Wang, P. and Dementin, S. and Bertrand, P. and Bruschi, M. and Blumberger, J. and Gioia, L. de and Leger, C.},
    title = {{Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes}},
    journal = {{Energy Environ. Sci.}},
    volume = {7},
    pages = {3543},
    year = {2014},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1039/C4EE01848F}
    }
  • [DOI] F. Gajdos, S. Valner, F. Hoffmann, J. Spencer, M. Breuer, A. Kubas, M. Dupuis, and J. Blumberger, “Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules,” J. Chem. Theory Comput., vol. 10, p. 4653, 2014.
    [Bibtex]
    @article{Gajdos14,
    author = {Gajdos, F. and Valner, S. and Hoffmann, F. and Spencer, J. and Breuer, M. and Kubas, A. and Dupuis, M. and Blumberger, J.},
    title = {{Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules}},
    journal = {{J. Chem. Theory Comput.}},
    volume = {10},
    pages = {4653},
    year = {2014},
    keywords={B1. Electron Transfer: Methodology},
    doi = {10.1021/ct500527v}
    }
  • [DOI] F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, “Correction to “On the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)”,” J. Phys. Chem. Lett., vol. 5, p. 2765, 2014.
    [Bibtex]
    @article{Gajdos14corr,
    author = {Gajdos, F. and Oberhofer, H. and Dupuis, M. and Blumberger, J.},
    title = {{Correction to “On the inapplicability of electron-hopping models for the organic semiconductor phenyl-C61-butyric acid methyl ester (PCBM)”}},
    journal = {{J. Phys. Chem. Lett.}},
    volume = {5},
    pages = {2765},
    year = {2014},
    keywords={B3. Electron Transfer: Organic Molecules and Semiconductors},
    doi = {10.1021/jz5014455}
    }
  • [DOI] M. Breuer, K. M. Rosso, and J. Blumberger, “Electron flow in multi-heme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials,” Proc. Nat. Acad. Sci. USA, vol. 111, p. 611, 2014.
    [Bibtex]
    @article{Breuer14,
    author = {Breuer, M. and Rosso, K. M. and Blumberger, J.},
    title = {{Electron flow in multi-heme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials}},
    journal = {{Proc. Nat. Acad. Sci. USA}},
    volume = {111},
    pages = {611},
    year = {2014},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1073/pnas.1316156111}
    }
  • [DOI] D. Yepes, R. Seidel, B. Winter, J. Blumberger, and P. Jaque, “Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal Aqua Complexes (Ti-Cu) in Aqueous Solution,” J. Phys. Chem. B, vol. 118, p. 6850, 2014.
    [Bibtex]
    @article{Yepes14,
    author = {Yepes, D. and Seidel, R. and Winter, B. and Blumberger, J. and Jaque, P.},
    title = {{Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal Aqua Complexes (Ti-Cu) in Aqueous Solution}},
    journal = {{J. Phys. Chem. B}},
    volume = {118},
    pages = {6850},
    year = {2014},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/jp5012389}
    }

2013

  • [DOI] P. Wang, M. Bruschi, L. De Gioia, and J. Blumberger, “Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase/acetyl-CoA synthase,” J. Am. Chem. Soc., vol. 135, p. 9493, 2013.
    [Bibtex]
    @article{Wang13,
    author = {Wang, P. and Bruschi, M. and De Gioia, L. and Blumberger, J.},
    title = {{Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase/acetyl-CoA synthase}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {135},
    pages = {9493},
    year = {2013},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1021/ja403110s}
    }
  • [DOI] G. Paterno, A. J. Warren, J. Spencer, G. Evans, V. Garcia-Sakai, J. Blumberger, and F. Cacialli, “Micro-focused X-Ray Diffraction Characterization of High-quality [6,6]-Phenyl C61 Butyric acid Methyl Ester Single Crystals Without Solvent Impurities,” J. Mater. Chem. C, vol. 1, p. 5619, 2013.
    [Bibtex]
    @article{Paterno13,
    author = {Paterno, G. and Warren, A. J. and Spencer, J. and Evans, G. and Garcia-Sakai, V. and Blumberger, J. and Cacialli, F.},
    title = {{Micro-focused X-Ray Diffraction Characterization of High-quality [6,6]-Phenyl C61 Butyric acid Methyl Ester Single Crystals Without Solvent Impurities}},
    journal = {{J. Mater. Chem. C}},
    volume = {1},
    pages = {5619},
    year = {2013},
    keywords={B3. Electron Transfer: Organic Molecules and Semiconductors},
    doi = {10.1039/C3TC31075B}
    }
  • [DOI] F. Gajdos, H. Oberhofer, M. Dupuis, and J. Blumberger, “On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM),” J. Phys. Chem. Lett., vol. 4, p. 1012, 2013.
    [Bibtex]
    @article{Gajdos13,
    author = {Gajdos, F. and Oberhofer, H. and Dupuis, M. and Blumberger, J.},
    title = {{On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)}},
    journal = {{J. Phys. Chem. Lett.}},
    volume = {4},
    pages = {1012},
    year = {2013},
    keywords={B3. Electron Transfer: Organic Molecules and Semiconductors},
    doi = {10.1021/jz400227c}
    }
  • [DOI] J. Blumberger and K. McKenna, “Constrained Density Functional Theory Applied to Electron Tunnelling between Defects in MgO,” Phys. Chem. Chem. Phys., vol. 15, p. 2184, 2013.
    [Bibtex]
    @article{Blumberger13,
    author = {Blumberger, J. and McKenna, K.},
    title = {{Constrained Density Functional Theory Applied to Electron Tunnelling between Defects in MgO}},
    journal = {{Phys. Chem. Chem. Phys.}},
    volume = {15},
    pages = {2184},
    year = {2013},
    keywords={B2. Electron Transfer: Oxide Materials},
    doi = {10.1039/C2CP42537H}
    }
  • [DOI] F. Baletto, J. Blumberger, and A. Shluger, “2nd TYC workshop on energy materials,” Phys. Chem. Chem. Phys, vol. 15, p. 4475, 2013.
    [Bibtex]
    @article{Baletto13,
    author = {Baletto, F. and Blumberger, J. and Shluger, A.},
    title = {{2nd TYC workshop on energy materials}},
    journal = {{Phys. Chem. Chem. Phys}},
    volume = {15},
    pages = {4475},
    year = {2013},
    keywords={G. Editorials},
    doi = {10.1039/C2CP90214A}
    }

2012

  • [DOI] P. Wang and J. Blumberger, “Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation,” Proc. Natl. Acad. Sci. USA, vol. 109, p. 6399, 2012.
    [Bibtex]
    @article{Wang12pnas,
    author = {Wang, P. and Blumberger, J.},
    title = {{Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation}},
    journal = {{Proc. Natl. Acad. Sci. USA}},
    volume = {109},
    pages = {6399},
    year = {2012},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1073/pnas.1121176109}
    }
  • [DOI] V. Tipmanee and J. Blumberger, “Kinetics of the terminal electron transfer step in cytochrome c oxidase,” J. Phys. Chem. B, vol. 116, p. 1876, 2012.
    [Bibtex]
    @article{Tipmanee12,
    author = {Tipmanee, V. and Blumberger, J.},
    title = {{Kinetics of the terminal electron transfer step in cytochrome c oxidase}},
    journal = {{J. Phys. Chem. B}},
    volume = {116},
    pages = {1876},
    year = {2012},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1021/jp209175j}
    }
  • [DOI] H. Oberhofer and J. Blumberger, “Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures,” Phys. Chem. Chem. Phys., vol. 14, p. 13846, 2012.
    [Bibtex]
    @article{Oberhofer12,
    author = {Oberhofer, H. and Blumberger, J.},
    title = {{Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures}},
    journal = {{Phys. Chem. Chem. Phys.}},
    volume = {14},
    pages = {13846},
    year = {2012},
    keywords={B3. Electron Transfer: Organic Molecules and Semiconductors},
    doi = {10.1039/C2CP41348E}
    }
  • [DOI] K. McKenna and J. Blumberger, “Crossover from Incoherent to Coherent Electron Tunneling between Defects in MgO,” Phys. Rev. B, vol. 86, p. 245110, 2012.
    [Bibtex]
    @article{McKenna12prb,
    author = {McKenna, K. and Blumberger, J.},
    title = {{Crossover from Incoherent to Coherent Electron Tunneling between Defects in MgO}},
    journal = {{Phys. Rev. B}},
    volume = {86},
    pages = {245110},
    year = {2012},
    keywords={B2. Electron Transfer: Oxide Materials},
    doi = {10.1103/PhysRevB.86.245110}
    }
  • [DOI] M. Breuer, P. Zarzycki, L. Shi, T. A. Clarke, M. Edwards, J. Butt, D. J. Richardson, J. K. Fredrickson, J. M. Zachara, J. Blumberger, and K. M. Rosso, “Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF,” Biochem. Soc. Trans., vol. 40, p. 1198, 2012.
    [Bibtex]
    @article{Breuer12bst,
    author = {Breuer, M. and Zarzycki, P. and Shi, L. and Clarke, T. A. and Edwards, M. and Butt, J. and Richardson, D. J. and Fredrickson, J. K. and Zachara, J. M. and Blumberger, J. and Rosso, K. M. },
    title = {{Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF}},
    journal = {{Biochem. Soc. Trans.}},
    volume = {40},
    pages = {1198},
    year = {2012},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1042/BST20120139}
    }
  • [DOI] M. Breuer, P. Zarzycki, J. Blumberger, and K. M. Rosso, “Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF,” J. Am. Chem. Soc., vol. 134, p. 9868, 2012.
    [Bibtex]
    @article{Breuer12jacs,
    author = {Breuer, M. and Zarzycki, P. and Blumberger, J. and Rosso, K. M.},
    title = {{Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {134},
    pages = { 9868},
    year = {2012},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1021/ja3027696}
    }
  • [DOI] P. J. Ballester, M. Mangold, N. I. Howard, M. R. L. Robinson, C. Abell, J. Blumberger, and J. B. O. Mitchell, “Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification,” J. R. Soc. Interface, vol. 9, p. 3196, 2012.
    [Bibtex]
    @article{Ballester12,
    author = {P. J. Ballester and M. Mangold and N. I. Howard and
    R. L. Marchese Robinson and C. Abell and J. Blumberger and
    J. B. O. Mitchell},
    title = {{Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification}},
    journal = {{J. R. Soc. Interface}},
    volume = {9},
    pages = {3196},
    year = {2012},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1098/rsif.2012.0569}
    }

2011

  • [DOI] P. Wang, R. B. Best, and J. Blumberger, “Multiscale Simulation Reveals Multiple Pathways for H$_2$ and O$_2$ Transport in a [NiFe]-Hydrogenase,” J. Am. Chem. Soc., vol. 133, p. 3548, 2011.
    [Bibtex]
    @article{Wang11jacs,
    author = {Wang, P. and Best, R. B. and Blumberger, J.},
    title = {{Multiscale Simulation Reveals Multiple Pathways for H$_2$ and O$_2$ Transport in a [NiFe]-Hydrogenase}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {133},
    pages = {3548},
    year = {2011},
    keywords={D1. Ligand diffusion and binding: Methodology},
    doi = {10.1021/ja109712q}
    }
  • [DOI] P. Wang, R. B. Best, and J. Blumberger, “A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase,” Phys. Chem. Chem. Phys, vol. 13, p. 7708, 2011.
    [Bibtex]
    @article{Wang11pccp,
    author = {Wang, P. and Best, R. B. and Blumberger, J.},
    title = {{A microscopic model for gas diffusion dynamics in a [NiFe]-hydrogenase}},
    journal = {{Phys. Chem. Chem. Phys}},
    volume = {13},
    pages = {7708},
    year = {2011},
    keywords={D2. Ligand diffusion and binding: Hydrogenases, CO-dehydrogenase, myoglobin},
    doi = {10.1039/C0CP02098B}
    }
  • [DOI] M. Mangold, L. Rolland, F. Costanzo, M. Sprik, M. Sulpizi, and J. Blumberger, “Absolute pKa values and solvation structure of amino acids from density functional based molecular dynamics simulation,” J. Chem. Theor. Comput., vol. 7, p. 1951, 2011.
    [Bibtex]
    @article{Mangold11,
    author = {Mangold, M. and Rolland, L. and Costanzo, F. and Sprik, M. and Sulpizi, M. and Blumberger, J.},
    title = {{Absolute pKa values and solvation structure of amino acids from density functional based molecular dynamics simulation}},
    journal = {{J. Chem. Theor. Comput.}},
    volume = {7},
    pages = {1951},
    year = {2011},
    keywords={E. Chemical Reactions in solution and enzymes},
    doi = {10.1021/ct100715x}
    }
  • [DOI] J. Blumberger, F. Baletto, and A. Shluger, “1st TYC workshop on energy materials,” Phys. Chem. Chem. Phys, vol. 13, p. 7602, 2011.
    [Bibtex]
    @article{Blumberger11,
    author = {Blumberger, J. and Baletto, F. and Shluger, A.},
    title = {{1st TYC workshop on energy materials}},
    journal = {{Phys. Chem. Chem. Phys}},
    volume = {13},
    pages = {7602},
    year = {2011},
    keywords={G. Editorials},
    doi = {10.1039/C1CP90044G}
    }
  • [DOI] M. Alfonso-Prieto, H. Oberhofer, M. L. Klein, C. Rovira, and J. Blumberger, “Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase,” J. Am. Chem. Soc., vol. 133, p. 4285, 2011.
    [Bibtex]
    @article{Alfonso-Prieto11,
    author = {Alfonso-Prieto, M. and Oberhofer, H. and Klein, M. L. and Rovira, C. and Blumberger, J.},
    title = {{Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {133},
    pages = {4285},
    year = {2011},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1021/ja1110706}
    }
  • [DOI] R. Seidel, S. Thurmer, J. Moens, P. Geerlings, J. Blumberger, and B. Winter, “Valence photoemission spectra of aqueous Fe2+/3+ and [Fe(CN)6]4-/3- and their interpretation by DFT calculations,” J. Phys. Chem. B, vol. 115, p. 11671, 2011.
    [Bibtex]
    @article{Seidel11,
    author = {Seidel, R. and S. Thurmer and J. Moens and P. Geerlings
    and J. Blumberger and B. Winter},
    title = {{Valence photoemission spectra of aqueous Fe2+/3+ and [Fe(CN)6]4-/3- and their interpretation by DFT calculations}},
    journal = {{J. Phys. Chem. B}},
    volume = {115},
    pages = {11671},
    year = {2011},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/jp203997p}
    }

2010

  • [DOI] V. Tipmanee, H. Oberhofer, M. Park, K. S. Kim, and J. Blumberger, “Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein,” J. Am. Chem. Soc., vol. 132, p. 17032, 2010.
    [Bibtex]
    @article{Tipmanee10,
    author = {Tipmanee, V. and Oberhofer, H. and Park, M. and Kim, K. S. and Blumberger, J.},
    title = {{Prediction of Reorganization Free Energies for Biological Electron Transfer: A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {132},
    pages = {17032},
    year = {2010},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1021/ja107876p}
    }
  • [DOI] H. Oberhofer and J. Blumberger, “Insight into the mechanism of the Ru2+ – Ru3+ electron self-exchange reaction from quantitative rate calculations,” Angew. Chem. Int. Ed., vol. 49, p. 3631, 2010.
    [Bibtex]
    @article{Oberhofer10acie,
    author = {Oberhofer, H. and Blumberger, J.},
    title = {{Insight into the mechanism of the Ru2+ - Ru3+ electron self-exchange reaction from quantitative rate calculations}},
    journal = {{Angew. Chem. Int. Ed.}},
    volume = {49},
    pages = {3631},
    year = {2010},
    keywords={B5. Electron Transfer: Aqueous solutions},
    doi = {10.1002/anie.200906455}
    }
  • [DOI] H. Oberhofer and J. Blumberger, “Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set,” J. Chem. Phys., vol. 133, p. 244105, 2010.
    [Bibtex]
    @article{Oberhofer10jcp,
    author = {Oberhofer, H. and Blumberger, J.},
    title = {{Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set}},
    journal = {{J. Chem. Phys.}},
    volume = {133},
    pages = {244105},
    year = {2010},
    keywords={B1. Electron Transfer: Methodology},
    doi = {10.1063/1.3507878}
    }
  • [DOI] J. Moens, R. Seidel, P. Geerlings, M. Faubel, B. Winter, and J. Blumberger, “Energy Levels and Redox Properties of Aqueous Mn$^2+/3+$ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation,” J. Phys. Chem. B, vol. 114, p. 9173, 2010.
    [Bibtex]
    @article{Moens10,
    author = {Moens, J. and Seidel, R. and Geerlings, P. and Faubel, M. and Winter, B. and Blumberger, J.},
    title = {{Energy Levels and Redox Properties of Aqueous Mn$^2+/3+$ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation}},
    journal = {{J. Phys. Chem. B}},
    volume = {114},
    pages = {9173},
    year = {2010},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/jp101527v}
    }

2009

  • [DOI] R. Seidel, M. Faubel, B. Winter, and J. Blumberger, “Single-ion reorganization free energy of aqueous Ru(bpy)$_3^2+/3+$ and Ru(H$_2$O)$_6^2+/3+$ from photoemission spectroscopy and density functional molecular dynamics simulation,” J. Am. Chem. Soc., vol. 131, p. 16127, 2009.
    [Bibtex]
    @article{Seidel09,
    author = {Seidel, R. and Faubel, M. and Winter, B. and Blumberger, J.},
    title = {{Single-ion reorganization free energy of aqueous Ru(bpy)$_3^2+/3+$ and Ru(H$_2$O)$_6^2+/3+$ from photoemission spectroscopy and density functional molecular dynamics simulation}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {131},
    pages = {16127},
    year = {2009},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/ja9047834}
    }
  • [DOI] H. Oberhofer and J. Blumberger, “Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions,” J. Chem. Phys., vol. 131, p. 64101, 2009.
    [Bibtex]
    @article{Oberhofer09,
    author = {Oberhofer, H. and Blumberger, J.},
    title = {{Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions}},
    journal = {{J. Chem. Phys.}},
    volume = {131},
    pages = {064101},
    year = {2009},
    keywords={B1. Electron Transfer: Methodology},
    doi = {10.1063/1.3190169}
    }
  • [DOI] L. M. Blomberg, M. Mangold, J. B. O. Mitchell, and J. Blumberger, “Theoretical Study of the Reaction Mechanism of Streptomyces Coelicolor Type II Dehydroquinase,” J. Chem. Theory. Comput., vol. 5, p. 1284, 2009.
    [Bibtex]
    @article{Blomberg09,
    author = {Blomberg, L. M. and Mangold, M. and Mitchell, J. B. O. and Blumberger, J.},
    title = {{Theoretical Study of the Reaction Mechanism of Streptomyces Coelicolor Type II Dehydroquinase}},
    journal = {{J. Chem. Theory. Comput.}},
    volume = {5},
    pages = {1284},
    year = {2009},
    keywords={E. Chemical Reactions in solution and enzymes},
    doi = {10.1021/ct800480d}
    }

2008

  • [DOI] J. Blumberger and G. Lamoureux, “Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models,” Mol. Phys., vol. 106, p. 1597, 2008.
    [Bibtex]
    @article{Blumberger08mp,
    author = {Blumberger, J. and Lamoureux, G.},
    title = {{Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models}},
    journal = {{Mol. Phys.}},
    volume = {106},
    pages = {1597},
    year = {2008},
    keywords={B5. Electron Transfer: Aqueous solutions},
    doi = {10.1080/00268970802220112}
    }
  • [DOI] J. Blumberger, “Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment,” Phys. Chem. Chem. Phys, vol. 10, p. 5651, 2008.
    [Bibtex]
    @article{Blumberger08pccp,
    author = {Blumberger, J.},
    title = {{Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment}},
    journal = {{Phys. Chem. Chem. Phys}},
    volume = {10},
    pages = {5651},
    year = {2008},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1039/B807444E}
    }
  • [DOI] J. Blumberger, “Cu+aq/Cu2+aq redox reaction exhibits strong non-linear solvent response due to change in coordination number,” J. Am. Chem. Soc., vol. 130, p. 16065, 2008.
    [Bibtex]
    @article{Blumberger08jacs,
    author = {Blumberger, J.},
    title = {{Cu+aq/Cu2+aq redox reaction exhibits strong non-linear solvent response due to change in coordination number}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {130},
    pages = {16065},
    year = {2008},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/ja805471a}
    }

2007

  • [DOI] Y. Tateyama, J. Blumberger, T. Ohno, and M. Sprik, “Free energy calculation of water addition coupled to reduction of aqueous RuO4-,” J. Chem. Phys., vol. 126, p. 204506, 2007.
    [Bibtex]
    @article{Tateyama07,
    author = {Tateyama, Y. and Blumberger, J. and Ohno, T. and Sprik, M.},
    title = {{Free energy calculation of water addition coupled to reduction of aqueous RuO4-}},
    journal = {{J. Chem. Phys.}},
    volume = {126},
    pages = {204506},
    year = {2007},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1063/1.2737047}
    }
  • [DOI] J. Blumberger, G. Lamoureux, and M. L. Klein, “Peptide hydrolysis in thermolysin: Ab-initio QM/MM investigation of the Glu143 assisted water addition mechanism,” J. Chem. Theory. Comput., vol. 3, p. 1837, 2007.
    [Bibtex]
    @article{Blumberger07,
    author = {Blumberger, J. and Lamoureux, G. and Klein, M. L.},
    title = {{Peptide hydrolysis in thermolysin: Ab-initio QM/MM investigation of the Glu143 assisted water addition mechanism}},
    journal = {{J. Chem. Theory. Comput.}},
    volume = {3},
    pages = {1837},
    year = {2007},
    keywords={E. Chemical Reactions in solution and enzymes},
    doi = {10.1021/ct7000792}
    }

2006

  • [DOI] J. Blumberger, I. Tavernelli, M. L. Klein, and M. Sprik, “Diabatic free energy curves and coordination fluctuations for the aqueous Ag$^+$/Ag$^2+$ redox couple: A biased Born-Oppenheimer molecular dynamics investigation,” J. Chem. Phys., vol. 124, p. 64507, 2006.
    [Bibtex]
    @article{Blumberger06jcp,
    author = {Blumberger, J. and Tavernelli, I. and Klein, M. L. and Sprik, M.},
    title = {{Diabatic free energy curves and coordination fluctuations for the aqueous Ag$^+$/Ag$^2+$ redox couple: A biased Born-Oppenheimer molecular dynamics investigation}},
    journal = {{J. Chem. Phys.}},
    volume = {124},
    pages = {64507},
    year = {2006},
    keywords={C1. Redox reactions: Methodology},
    doi = {10.1063/1.2162881}
    }
  • [DOI] J. Blumberger and M. Sprik, “Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction,” Theor. Chem. Acc., vol. 115, p. 113, 2006.
    [Bibtex]
    @article{Blumberger06tca,
    author = {Blumberger, J. and Sprik, M.},
    title = {{Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction}},
    journal = {{Theor. Chem. Acc.}},
    volume = {115},
    pages = {113},
    year = {2006},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1007/s00214-005-0058-0}
    }
  • J. Blumberger and M. Sprik, “Redox Free Energies from Vertical Energy Gaps: Ab initio Molecular Dynamics Implementation,” Springer Lect. Notes Phys., vol. 704, p. 467, 2006.
    [Bibtex]
    @article{Blumberger06lnp,
    author = {Blumberger, J. and Sprik, M.},
    title = {{Redox Free Energies from Vertical Energy Gaps: Ab initio Molecular Dynamics Implementation}},
    journal = {{Springer Lect. Notes Phys.}},
    volume = {704 },
    pages = {467},
    year = {2006},
    keywords={C1. Redox reactions: Methodology}
    }
  • [DOI] J. Blumberger and M. L. Klein, “Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein,” J. Am. Chem. Soc., vol. 128, p. 13854, 2006.
    [Bibtex]
    @article{Blumberger06jacs,
    author = {Blumberger, J. and Klein, M. L.},
    title = {{Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {128},
    pages = {13854},
    year = {2006},
    keywords={B4. Electron Transfer: Proteins},
    doi = {10.1021/ja063852t}
    }
  • [DOI] J. Blumberger and M. L. Klein, “Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution,” Chem. Phys. Lett., vol. 422, p. 210, 2006.
    [Bibtex]
    @article{Blumberger06cpl,
    author = {Blumberger, J. and Klein, M. L.},
    title = {{Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution}},
    journal = {{Chem. Phys. Lett.}},
    volume = {422},
    pages = {210},
    year = {2006},
    keywords={E. Chemical Reactions in solution and enzymes},
    doi = {10.1016/j.cplett.2006.02.035}
    }
  • [DOI] J. Blumberger, B. Ensing, and M. L. Klein, “Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations,” Angew. Chem. Int. Ed., vol. 45, p. 2893, 2006.
    [Bibtex]
    @article{Blumberger06acie,
    author = {Blumberger, J. and Ensing, B. and Klein, M. L.},
    title = {{Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations}},
    journal = {{Angew. Chem. Int. Ed.}},
    volume = {45},
    pages = {2893},
    year = {2006},
    keywords={E. Chemical Reactions in solution and enzymes},
    doi = {10.1002/anie.200600283}
    }

2005

  • Y. Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli, “Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes,” J. Chem. Phys., vol. 122, p. 234505, 2005.
    [Bibtex]
    @article{Tateyama05,
    author = {Tateyama, Y. and Blumberger, J. and Sprik, M. and Tavernelli, I.},
    title = {{Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes}},
    journal = {{J. Chem. Phys.}},
    volume = {122},
    pages = {234505},
    year = {2005},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {}
    }
  • [DOI] J. Blumberger, Y. Tateyama, and M. Sprik, “Ab initio molecular dynamics simulation of redox reactions in solution,” Comp. Phys. Comm., vol. 169, p. 256, 2005.
    [Bibtex]
    @article{Blumberger05cpc,
    author = {Blumberger, J. and Tateyama, Y. and Sprik, M.},
    title = {{Ab initio molecular dynamics simulation of redox reactions in solution}},
    journal = {{Comp. Phys. Comm.}},
    volume = {169},
    pages = {256},
    year = {2005},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1016/j.cpc.2005.03.059}
    }
  • [DOI] J. Blumberger and M. Sprik, “Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: The Marcus perspective,” J. Phys. Chem. B, vol. 109, p. 6793, 2005.
    [Bibtex]
    @article{Blumberger05jpcb,
    author = {Blumberger, J. and Sprik, M.},
    title = {{Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: The Marcus perspective}},
    journal = {{J. Phys. Chem. B}},
    volume = {109},
    pages = {6793},
    year = {2005},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/jp0455879}
    }

2004

  • [DOI] J. Blumberger and M. Sprik, “Free energy of oxidation of metal aqua ions by an enforced change of coordination,” J. Phys. Chem. B, vol. 108, p. 6529, 2004.
    [Bibtex]
    @article{Blumberger04jpcb,
    author = {Blumberger, J. and Sprik, M.},
    title = {{Free energy of oxidation of metal aqua ions by an enforced change of coordination}},
    journal = {{J. Phys. Chem. B}},
    volume = {108},
    pages = {6529},
    year = {2004},
    keywords={C1. Redox reactions: Methodology},
    doi = {10.1021/jp036610d}
    }
  • [DOI] J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier, and M. Sprik, “Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction,” J. Am. Chem. Soc., vol. 126, p. 3928, 2004.
    [Bibtex]
    @article{Blumberger04jacs,
    author = {Blumberger, J. and Bernasconi, L. and Tavernelli, I. and Vuilleumier, R. and Sprik, M.},
    title = {{Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction}},
    journal = {{J. Am. Chem. Soc.}},
    volume = {126},
    pages = {3928},
    year = {2004},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1021/ja0390754}
    }
  • [DOI] L. Bernasconi, J. Blumberger, M. Sprik, and R. Vuilleumier, “Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions,” J. Chem. Phys., vol. 121, p. 11885, 2004.
    [Bibtex]
    @article{Bernasconi04jcp,
    author = {Bernasconi, L. and Blumberger, J. and Sprik, M. and
    Vuilleumier, R.},
    title = {{Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions}},
    journal = {{J. Chem. Phys.}},
    volume = {121},
    pages = {11885},
    year = {2004},
    keywords={C2. Redox reactions: Aqueous transition metal ions},
    doi = {10.1063/1.1818676}
    }

2001

  • Z. Bacic, Y. Qiu, J. Blumberger, L. Oeltjen, and M. Quack, ,” Faraday Disc. Chem. Soc., vol. 118, p. 431, 2001.
    [Bibtex]
    @article{Bacic01,
    author = {Bacic, Z. and Qiu, Y. and Blumberger, J. and Oeltjen, L. and Quack, M.},
    title = {{}},
    journal = {{Faraday Disc. Chem. Soc.}},
    volume = {118},
    pages = {431},
    year = {2001},
    keywords={F. IR Spectroscopy},
    doi = {}
    }

2000

  • J. Blumberger, T. K. Ha, J. Paff, M. Quack, and G. Seyfang, “Time resolved FTIR detection of IR-multiphoton initiated dissociation of formic acid dimer: Evidence for a dimer with a single strong hydrogen bond,” SASP 2000, XII. Symposium on Atomic and Surface Physics and Related Topics, vol. PR-11, pp. 1-4, 2000.
    [Bibtex]
    @article{Blumberger00,
    author = {Blumberger, J. and Ha, T. K. and Paff, J. and Quack, M. and Seyfang, G.},
    title = {{Time resolved FTIR detection of IR-multiphoton initiated dissociation of formic acid dimer: Evidence for a dimer with a single strong hydrogen bond}},
    journal = {{SASP 2000, XII. Symposium on Atomic and Surface Physics and Related Topics}},
    volume = {PR-11},
    pages = {1-4},
    year = {2000},
    keywords={F. IR Spectroscopy},
    doi = {}
    }