| Year |
Citation |
Score |
| 2023 |
Futera Z, Wu X, Blumberger J. Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions. The Journal of Physical Chemistry Letters. 14: 445-452. PMID 36622944 DOI: 10.1021/acs.jpclett.2c03361 |
0.731 |
|
| 2022 |
Dixit VA, Murty US, Bajaj P, Blumberger J, de Visser SP. Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3. The Journal of Physical Chemistry. B. PMID 36384294 DOI: 10.1021/acs.jpcb.2c03967 |
0.769 |
|
| 2022 |
Ahart CS, Rosso KM, Blumberger J. Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package. Journal of Chemical Theory and Computation. PMID 35700315 DOI: 10.1021/acs.jctc.2c00284 |
0.319 |
|
| 2022 |
Jiang X, Futera Z, Ali ME, Gajdos F, von Rudorff GF, Carof A, Breuer M, Blumberger J. Correction to "Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC". Journal of the American Chemical Society. 144: 7010-7012. PMID 35389222 DOI: 10.1021/jacs.2c02709 |
0.66 |
|
| 2022 |
Ziogos OG, Blumberger J. Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II. The Journal of Chemical Physics. 155: 244110. PMID 34972358 DOI: 10.1063/5.0076555 |
0.376 |
|
| 2021 |
Ziogos OG, Kubas A, Futera Z, Xie W, Elstner M, Blumberger J. HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. The Journal of Chemical Physics. 155: 234115. PMID 34937363 DOI: 10.1063/5.0076010 |
0.803 |
|
| 2021 |
van Wonderen JH, Adamczyk K, Wu X, Jiang X, Piper SEH, Hall CR, Edwards MJ, Clarke TA, Zhang H, Jeuken LJC, Sazanovich IV, Towrie M, Blumberger J, Meech SR, Butt JN. Nanosecond heme-to-heme electron transfer rates in a multiheme cytochrome nanowire reported by a spectrally unique His/Met-ligated heme. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34556577 DOI: 10.1073/pnas.2107939118 |
0.591 |
|
| 2021 |
Dixit VA, Blumberger J, Vyas SK. Methemoglobin formation in mutant Hemoglobin α-chains: electron transfer parameters and rates. Biophysical Journal. PMID 34265263 DOI: 10.1016/j.bpj.2021.07.007 |
0.748 |
|
| 2020 |
Futera Z, Ide I, Kayser B, Garg K, Jiang X, van Wonderen JH, Butt JN, Ishii H, Pecht I, Sheves M, Cahen D, Blumberger J. Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins. The Journal of Physical Chemistry Letters. 9766-9774. PMID 33142062 DOI: 10.1021/acs.jpclett.0c02686 |
0.687 |
|
| 2020 |
Jiang X, van Wonderen JH, Butt JN, Edwards MJ, Clarke TA, Blumberger J. Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from with OmcS from . The Journal of Physical Chemistry Letters. 9421-9425. PMID 33104365 DOI: 10.1021/acs.jpclett.0c02842 |
0.316 |
|
| 2020 |
Ziogos OG, Blanco I, Blumberger J. Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications. The Journal of Chemical Physics. 153: 044702. PMID 32752720 DOI: 10.1063/5.0010164 |
0.404 |
|
| 2020 |
Gütlein P, Blumberger J, Oberhofer H. An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains. Journal of Chemical Theory and Computation. 16: 5723-5735. PMID 32701273 DOI: 10.1021/Acs.Jctc.0C00151 |
0.436 |
|
| 2020 |
Futera Z, Jiang X, Blumberger J. Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II. The Journal of Physical Chemistry. B. PMID 32223243 DOI: 10.1021/acs.jpcb.0c01414 |
0.698 |
|
| 2020 |
Ahart CS, Blumberger J, Rosso KM. Polaronic structure of excess electrons and holes for a series of bulk iron oxides. Physical Chemistry Chemical Physics : Pccp. PMID 32091520 DOI: 10.1039/C9Cp06482F |
0.387 |
|
| 2020 |
Ziogos OG, Giannini S, Ellis M, Blumberger J. Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach Journal of Materials Chemistry C. 8: 1054-1064. DOI: 10.1039/C9Tc05270D |
0.358 |
|
| 2019 |
Carof A, Giannini S, Blumberger J. How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm. Physical Chemistry Chemical Physics : Pccp. 21: 26368-26386. PMID 31793569 DOI: 10.1039/C9Cp04770K |
0.374 |
|
| 2019 |
Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B |
0.568 |
|
| 2019 |
Ghosh S, Giannini S, Lively K, Blumberger J. Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping. Faraday Discussions. PMID 31538635 DOI: 10.1039/C9Fd00046A |
0.597 |
|
| 2019 |
van Wonderen JH, Hall CR, Jiang X, Adamczyk K, Carof A, Heisler I, Piper SEH, Clarke TA, Watmough NJ, Sazanovich IV, Towrie M, Meech SR, Blumberger J, Butt JN. Ultra-Fast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labelled Multiheme Cytochrome. Journal of the American Chemical Society. PMID 31454482 DOI: 10.1021/Jacs.9B06858 |
0.441 |
|
| 2019 |
Giannini S, Carof A, Ellis M, Yang H, Ziogos OG, Ghosh S, Blumberger J. Quantum localization and delocalization of charge carriers in organic semiconducting crystals. Nature Communications. 10: 3843. PMID 31451687 DOI: 10.1038/S41467-019-11775-9 |
0.538 |
|
| 2019 |
Jiang X, Futera Z, Blumberger J. Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited. The Journal of Physical Chemistry. B. PMID 31405279 DOI: 10.1021/Acs.Jpcb.9B05253 |
0.748 |
|
| 2019 |
Gütlein P, Lang L, Reuter K, Blumberger J, Oberhofer H. Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method. Journal of Chemical Theory and Computation. PMID 31276382 DOI: 10.1021/Acs.Jctc.9B00415 |
0.393 |
|
| 2019 |
Jiang X, Burger B, Gajdos F, Bortolotti C, Futera Z, Breuer M, Blumberger J. Kinetics of trifurcated electron flow in the decaheme bacterial proteins MtrC and MtrF. Proceedings of the National Academy of Sciences of the United States of America. 116: 3425-3430. PMID 30755526 DOI: 10.1073/Pnas.1818003116 |
0.722 |
|
| 2019 |
Futera Z, Blumberger J. Adsorption of Amino Acids on Gold: Assessing the Accuracy of the GolP-CHARMM Force Field and Parametrization of Au-S Bonds. Journal of Chemical Theory and Computation. 15: 613-624. PMID 30540462 DOI: 10.1021/Acs.Jctc.8B00992 |
0.677 |
|
| 2018 |
Garg K, Ghosh M, Eliash T, van Wonderen JH, Butt JN, Shi L, Jiang X, Zdenek F, Blumberger J, Pecht I, Sheves M, Cahen D. Direct evidence for heme-assisted solid-state electronic conduction in multi-heme -type cytochromes. Chemical Science. 9: 7304-7310. PMID 30294419 DOI: 10.1039/C8Sc01716F |
0.392 |
|
| 2018 |
Gittus OR, von Rudorff GF, Rosso KM, Blumberger J. Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters. 9: 5574-5582. PMID 30180586 DOI: 10.1021/Acs.Jpclett.8B01870 |
0.34 |
|
| 2018 |
Blumberger J. Electron transfer and transport through multi-heme proteins: recent progress and future directions. Current Opinion in Chemical Biology. 47: 24-31. PMID 30015233 DOI: 10.1016/J.Cbpa.2018.06.021 |
0.409 |
|
| 2018 |
Giannini S, Carof A, Blumberger J. Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation. The Journal of Physical Chemistry Letters. 9: 3116-3123. PMID 29787275 DOI: 10.1021/Acs.Jpclett.8B01112 |
0.435 |
|
| 2018 |
De Sancho D, Kubas A, Wang PH, Blumberger J, Best RB. Correction to Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin. Journal of Chemical Theory and Computation. PMID 29708751 DOI: 10.1021/Acs.Jctc.8B00325 |
0.644 |
|
| 2018 |
Manna D, Blumberger J, Martin JML, Kronik L. Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals Molecular Physics. 116: 2497-2505. DOI: 10.1080/00268976.2018.1489084 |
0.425 |
|
| 2017 |
Carof A, Giannini S, Blumberger J. Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping. The Journal of Chemical Physics. 147: 214113. PMID 29221382 DOI: 10.1063/1.5003820 |
0.488 |
|
| 2017 |
Breuer M, Rosso KM, Blumberger J. Redox potentials in the decaheme cytochrome MtrF: Poisson-Boltzmann vs. molecular dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America. 114: E10028. PMID 29133400 DOI: 10.1073/Pnas.1716813114 |
0.412 |
|
| 2017 |
Jiang X, Futera Z, Ali ME, Gajdos F, von Rudorff GF, Carof A, Breuer M, Blumberger J. Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC. Journal of the American Chemical Society. PMID 29119787 DOI: 10.1021/Jacs.7B08831 |
0.737 |
|
| 2017 |
Oberhofer H, Reuter K, Blumberger J. Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews. 117: 10319-10357. PMID 28644623 DOI: 10.1021/Acs.Chemrev.7B00086 |
0.357 |
|
| 2017 |
von Rudorff GF, Jakobsen R, Rosso KM, Blumberger J. Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree-Fock Exchange Forces. Journal of Chemical Theory and Computation. 13: 2178-2184. PMID 28350956 DOI: 10.1021/Acs.Jctc.6B01121 |
0.34 |
|
| 2017 |
McBriarty ME, von Rudorff GF, Stubbs JE, Eng PJ, Blumberger J, Rosso KM. Dynamic stabilization of metal oxide-water interfaces. Journal of the American Chemical Society. PMID 28173705 DOI: 10.1021/Jacs.6B13096 |
0.347 |
|
| 2017 |
Kubas A, Orain C, De Sancho D, Saujet L, Sensi M, Gauquelin C, Meynial-Salles I, Soucaille P, Bottin H, Baffert C, Fourmond V, Best RB, Blumberger J, Léger C. Mechanism of O2 diffusion and reduction in FeFe hydrogenases. Nature Chemistry. 9: 88-95. PMID 27995927 DOI: 10.1038/Nchem.2592 |
0.705 |
|
| 2017 |
Futera Z, Blumberger J. Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach Journal of Physical Chemistry C. 121: 19677-19689. DOI: 10.1021/Acs.Jpcc.7B06566 |
0.712 |
|
| 2017 |
Yang H, Gajdos F, Blumberger J. Intermolecular Charge Transfer Parameters, Electron–Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C60 Journal of Physical Chemistry C. 121: 7689-7696. DOI: 10.1021/Acs.Jpcc.7B00618 |
0.415 |
|
| 2016 |
Althorpe SC, Ananth N, Angulo G, Astumian RD, Beniwal V, Blumberger J, Bolhuis PG, Ensing B, Glowacki DR, Habershon S, Hammes-Schiffer S, Hele TJ, Makri N, Manolopoulos DE, McKemmish LK, et al. Non-adiabatic reactions: general discussion. Faraday Discussions. PMID 27929583 DOI: 10.1039/C6Fd90078J |
0.468 |
|
| 2016 |
Spencer J, Scalfi L, Carof A, Blumberger J. Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system. Faraday Discussions. PMID 27711895 DOI: 10.1039/C6Fd00107F |
0.469 |
|
| 2016 |
Gillet N, Berstis L, Wu X, Gajdos F, Heck A, de la Lande A, Blumberger J, Elstner M. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level. Journal of Chemical Theory and Computation. PMID 27611912 DOI: 10.1021/Acs.Jctc.6B00564 |
0.76 |
|
| 2016 |
Wang PH, De Sancho D, Best RB, Blumberger J. Computation of Rate Constants for Diffusion of Small Ligands to and from Buried Protein Active Sites. Methods in Enzymology. 578: 299-326. PMID 27497172 DOI: 10.1016/Bs.Mie.2016.05.039 |
0.323 |
|
| 2016 |
von Rudorff GF, Jakobsen R, Rosso KM, Blumberger J. Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 394001. PMID 27464954 DOI: 10.1088/0953-8984/28/39/394001 |
0.318 |
|
| 2016 |
von Rudorff GF, Jakobsen R, Rosso KM, Blumberger J. Fast Interconversion of Hydrogen Bonding at the Hematite (001)-Liquid Water Interface. The Journal of Physical Chemistry Letters. 7: 1155-60. PMID 26954334 DOI: 10.1021/Acs.Jpclett.6B00165 |
0.363 |
|
| 2016 |
Spencer J, Gajdos F, Blumberger J. FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials Journal of Chemical Physics. 145: 64102. DOI: 10.1063/1.4960144 |
0.455 |
|
| 2015 |
Breuer M, Rosso KM, Blumberger J. Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation. Biophysical Journal. 109: 2614-24. PMID 26682818 DOI: 10.1016/J.Bpj.2015.10.038 |
0.39 |
|
| 2015 |
De Sancho D, Kubas A, Wang PH, Blumberger J, Best RB. Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin. Journal of Chemical Theory and Computation. 11: 1919-27. PMID 26574395 DOI: 10.1021/Ct5011455 |
0.686 |
|
| 2015 |
Blumberger J. Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions. Chemical Reviews. 115: 11191-238. PMID 26485093 DOI: 10.1021/Acs.Chemrev.5B00298 |
0.428 |
|
| 2015 |
Kubas A, Hoffmann F, Heck A, Oberhofer H, Elstner M, Blumberger J. Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]. The Journal of Chemical Physics. 142: 129905. PMID 25833617 DOI: 10.1063/1.4916382 |
0.74 |
|
| 2015 |
Kubas A, Gajdos F, Heck A, Oberhofer H, Elstner M, Blumberger J. Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II. Physical Chemistry Chemical Physics : Pccp. 17: 14342-54. PMID 25573447 DOI: 10.1039/C4Cp04749D |
0.741 |
|
| 2015 |
Breuer M, Rosso KM, Blumberger J, Butt JN. Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities. Journal of the Royal Society, Interface / the Royal Society. 12: 20141117. PMID 25411412 DOI: 10.1098/Rsif.2014.1117 |
0.381 |
|
| 2014 |
Gajdos F, Valner S, Hoffmann F, Spencer J, Breuer M, Kubas A, Dupuis M, Blumberger J. Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules. Journal of Chemical Theory and Computation. 10: 4653-60. PMID 26588156 DOI: 10.1021/Ct500527V |
0.735 |
|
| 2014 |
Gajdos F, Oberhofer H, Dupuis M, Blumberger J. Correction to "Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)". The Journal of Physical Chemistry Letters. 5: 2765-6. PMID 26277977 DOI: 10.1021/Jz5014455 |
0.309 |
|
| 2014 |
Yepes D, Seidel R, Winter B, Blumberger J, Jaque P. Photoemission spectra and density functional theory calculations of 3d transition metal-aqua complexes (Ti-Cu) in aqueous solution. The Journal of Physical Chemistry. B. 118: 6850-63. PMID 24902000 DOI: 10.1021/Jp5012389 |
0.438 |
|
| 2014 |
Kubas A, Hoffmann F, Heck A, Oberhofer H, Elstner M, Blumberger J. Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations. The Journal of Chemical Physics. 140: 104105. PMID 24628150 DOI: 10.1063/1.4867077 |
0.746 |
|
| 2014 |
Kubas A, De Sancho D, Best RB, Blumberger J. Aerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2. Angewandte Chemie (International Ed. in English). 53: 4081-4. PMID 24615978 DOI: 10.1002/Anie.201400534 |
0.715 |
|
| 2014 |
Breuer M, Rosso KM, Blumberger J. Electron flow in multiheme bacterial cytochromes is a balancing act between heme electronic interaction and redox potentials. Proceedings of the National Academy of Sciences of the United States of America. 111: 611-6. PMID 24385579 DOI: 10.1073/Pnas.1316156111 |
0.462 |
|
| 2014 |
Greco C, Fourmond V, Baffert C, Wang PH, Dementin S, Bertrand P, Bruschi M, Blumberger J, De Gioia L, Léger C. Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes Energy and Environmental Science. 7: 3543-3573. DOI: 10.1039/C4Ee01848F |
0.338 |
|
| 2013 |
Gajdos F, Oberhofer H, Dupuis M, Blumberger J. On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM). The Journal of Physical Chemistry Letters. 4: 1012-7. PMID 26291369 DOI: 10.1021/Jz400227C |
0.458 |
|
| 2013 |
Wang PH, Bruschi M, De Gioia L, Blumberger J. Uncovering a dynamically formed substrate access tunnel in carbon monoxide dehydrogenase/acetyl-CoA synthase. Journal of the American Chemical Society. 135: 9493-502. PMID 23713976 DOI: 10.1021/Ja403110S |
0.34 |
|
| 2013 |
Blumberger J, McKenna KP. Constrained density functional theory applied to electron tunnelling between defects in MgO. Physical Chemistry Chemical Physics : Pccp. 15: 2184-96. PMID 23288356 DOI: 10.1039/C2Cp42537H |
0.456 |
|
| 2013 |
Paternò G, Warren AJ, Spencer J, Evans G, Sakai VG, Blumberger J, Cacialli F. Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C<inf>61</inf>-butyric acid methyl ester single crystals without solvent impurities Journal of Materials Chemistry C. 1: 5619-5623. DOI: 10.1039/C3Tc31075B |
0.309 |
|
| 2012 |
Breuer M, Zarzycki P, Shi L, Clarke TA, Edwards MJ, Butt JN, Richardson DJ, Fredrickson JK, Zachara JM, Blumberger J, Rosso KM. Molecular structure and free energy landscape for electron transport in the decahaem cytochrome MtrF. Biochemical Society Transactions. 40: 1198-203. PMID 23176454 DOI: 10.1042/Bst20120139 |
0.485 |
|
| 2012 |
Oberhofer H, Blumberger J. Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures. Physical Chemistry Chemical Physics : Pccp. 14: 13846-52. PMID 22858858 DOI: 10.1039/C2Cp41348E |
0.464 |
|
| 2012 |
Breuer M, Zarzycki P, Blumberger J, Rosso KM. Thermodynamics of electron flow in the bacterial deca-heme cytochrome MtrF. Journal of the American Chemical Society. 134: 9868-71. PMID 22663092 DOI: 10.1021/Ja3027696 |
0.461 |
|
| 2012 |
Wang PH, Blumberger J. Mechanistic insight into the blocking of CO diffusion in [NiFe]-hydrogenase mutants through multiscale simulation. Proceedings of the National Academy of Sciences of the United States of America. 109: 6399-404. PMID 22493222 DOI: 10.1073/Pnas.1121176109 |
0.328 |
|
| 2012 |
Tipmanee V, Blumberger J. Kinetics of the terminal electron transfer step in cytochrome c oxidase. The Journal of Physical Chemistry. B. 116: 1876-83. PMID 22243050 DOI: 10.1021/Jp209175J |
0.774 |
|
| 2012 |
McKenna KP, Blumberger J. Crossover from incoherent to coherent electron tunneling between defects in MgO Physical Review B. 86: 245110. DOI: 10.1103/Physrevb.86.245110 |
0.414 |
|
| 2011 |
Mangold M, Rolland L, Costanzo F, Sprik M, Sulpizi M, Blumberger J. Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation. Journal of Chemical Theory and Computation. 7: 1951-61. PMID 26596456 DOI: 10.1021/Ct100715X |
0.706 |
|
| 2011 |
Seidel R, Thürmer S, Moens J, Geerlings P, Blumberger J, Winter B. Valence photoemission spectra of aqueous Fe(2+/3+) and [Fe(CN)6](4-/3-) and their interpretation by DFT calculations. The Journal of Physical Chemistry. B. 115: 11671-7. PMID 21809848 DOI: 10.1021/Jp203997P |
0.314 |
|
| 2011 |
Alfonso-Prieto M, Oberhofer H, Klein ML, Rovira C, Blumberger J. Proton transfer drives protein radical formation in Helicobacter pylori catalase but not in Penicillium vitale catalase. Journal of the American Chemical Society. 133: 4285-98. PMID 21381757 DOI: 10.1021/Ja1110706 |
0.596 |
|
| 2011 |
Wang PH, Best RB, Blumberger J. Multiscale simulation reveals multiple pathways for H2 and O2 transport in a [NiFe]-hydrogenase. Journal of the American Chemical Society. 133: 3548-56. PMID 21341658 DOI: 10.1021/Ja109712Q |
0.363 |
|
| 2011 |
Mangold M, Rolland L, Costanzo F, Sprik M, Sulpizi M, Blumberger J. Absolute pK a values and solvation structure of amino acids from density functional based molecular dynamics simulation Journal of Chemical Theory and Computation. 7: 1951-1961. DOI: 10.1021/ct100715x |
0.687 |
|
| 2010 |
Oberhofer H, Blumberger J. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set. The Journal of Chemical Physics. 133: 244105. PMID 21197974 DOI: 10.1063/1.3507878 |
0.462 |
|
| 2010 |
Tipmanee V, Oberhofer H, Park M, Kim KS, Blumberger J. Prediction of reorganization free energies for biological electron transfer: a comparative study of Ru-modified cytochromes and a 4-helix bundle protein. Journal of the American Chemical Society. 132: 17032-40. PMID 21053902 DOI: 10.1021/Ja107876P |
0.762 |
|
| 2010 |
Moens J, Seidel R, Geerlings P, Faubel M, Winter B, Blumberger J. Energy levels and redox properties of aqueous Mn(2+/3+) from photoemission spectroscopy and density functional molecular dynamics simulation. The Journal of Physical Chemistry. B. 114: 9173-82. PMID 20666394 DOI: 10.1021/Jp101527V |
0.464 |
|
| 2010 |
Oberhofer H, Blumberger J. Insight into the mechanism of the Ru2+-Ru3+ electron self-exchange reaction from quantitative rate calculations. Angewandte Chemie (International Ed. in English). 49: 3631-4. PMID 20391444 DOI: 10.1002/Anie.200906455 |
0.392 |
|
| 2009 |
Blomberg LM, Mangold M, Mitchell JB, Blumberger J. Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase. Journal of Chemical Theory and Computation. 5: 1284-94. PMID 26609719 DOI: 10.1021/ct800480d |
0.331 |
|
| 2009 |
Seidel R, Faubel M, Winter B, Blumberger J. Single-ion reorganization free energy of aqueous Ru(bpy)32+/3+ and Ru(H2O)62+/3+ from photoemission spectroscopy and density functional molecular dynamics simulation. Journal of the American Chemical Society. 131: 16127-37. PMID 19831354 DOI: 10.1021/Ja9047834 |
0.456 |
|
| 2009 |
Oberhofer H, Blumberger J. Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions. The Journal of Chemical Physics. 131: 064101. PMID 19691372 DOI: 10.1063/1.3190169 |
0.499 |
|
| 2008 |
Blumberger J. Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment. Physical Chemistry Chemical Physics : Pccp. 10: 5651-67. PMID 18956100 DOI: 10.1039/B807444E |
0.512 |
|
| 2008 |
Blumberger J, Lamoureux G. Reorganization free energies and quantum corrections for a model electron self-exchange reaction: Comparison of polarizable and non-polarizable solvent models Molecular Physics. 106: 1597-1611. DOI: 10.1080/00268970802220112 |
0.421 |
|
| 2007 |
Blumberger J, Lamoureux G, Klein ML. Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism. Journal of Chemical Theory and Computation. 3: 1837-50. PMID 26627626 DOI: 10.1021/Ct7000792 |
0.579 |
|
| 2007 |
Tateyama Y, Blumberger J, Ohno T, Sprik M. Free energy calculation of water addition coupled to reduction of aqueous RuO4-. The Journal of Chemical Physics. 126: 204506. PMID 17552777 DOI: 10.1063/1.2737047 |
0.782 |
|
| 2007 |
Blumberger J, Klein ML. Reorganization free energies for long-range electron transfer in a porphyrin-binding four-helix bundle protein. Journal of the American Chemical Society. 128: 13854-67. PMID 17044714 DOI: 10.1021/Ja063852T |
0.651 |
|
| 2007 |
Blumberger J, Lamoureux G, Klein ML. Peptide hydrolysis in thermolysin: Ab initio QM/MM investigation of the Glu143-assisted water addition mechanism Journal of Chemical Theory and Computation. 3: 1837-1850. DOI: 10.1021/ct7000792 |
0.437 |
|
| 2006 |
Blumberger J, Ensing B, Klein ML. Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations Angewandte Chemie - International Edition. 45: 2893-2897. PMID 16568485 DOI: 10.1002/Anie.200600283 |
0.534 |
|
| 2006 |
Blumberger J, Tavernelli I, Klein ML, Sprik M. Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation. The Journal of Chemical Physics. 124: 64507. PMID 16483220 DOI: 10.1063/1.2162881 |
0.768 |
|
| 2006 |
Blumberger J, Klein ML. Revisiting the free energy profile for the nucleophilic attack of hydroxide on formamide in aqueous solution Chemical Physics Letters. 422: 210-217. DOI: 10.1016/J.Cplett.2006.02.035 |
0.605 |
|
| 2006 |
Blumberger J, Sprik M. Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction Theoretical Chemistry Accounts. 115: 113-126. DOI: 10.1007/S00214-005-0058-0 |
0.763 |
|
| 2005 |
Blumberger J, Sprik M. Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective. The Journal of Physical Chemistry. B. 109: 6793-804. PMID 16851765 DOI: 10.1021/Jp0455879 |
0.75 |
|
| 2005 |
Tateyama Y, Blumberger J, Sprik M, Tavernelli I. Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes. The Journal of Chemical Physics. 122: 234505. PMID 16008460 DOI: 10.1063/1.1938192 |
0.797 |
|
| 2005 |
Blumberger J, Tateyama Y, Sprik M. Ab initio molecular dynamics simulation of redox reactions in solution Computer Physics Communications. 169: 256-261. DOI: 10.1016/J.Cpc.2005.03.059 |
0.782 |
|
| 2004 |
Bernasconi L, Blumberger J, Sprik M, Vuilleumier R. Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions. The Journal of Chemical Physics. 121: 11885-99. PMID 15634150 DOI: 10.1063/1.1818676 |
0.709 |
|
| 2004 |
Blumberger J, Bernasconi L, Tavernelli I, Vuilleumier R, Sprik M. Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction. Journal of the American Chemical Society. 126: 3928-38. PMID 15038747 DOI: 10.1021/Ja0390754 |
0.704 |
|
| 2004 |
Blumberger J, Sprik M. Free Energy of Oxidation of Metal Aqua Ions by an Enforced Change of Coordination Journal of Physical Chemistry B. 108: 6529-6535. DOI: 10.1021/Jp036610D |
0.744 |
|
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