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Number of items: 66.
Article
Ahart, Christian S;
Rosso, Kevin M;
Blumberger, Jochen;
(2022)
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.2c00284.
(In press).
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Ahart, Christian S;
Rosso, Kevin M;
Blumberger, Jochen;
(2022)
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory.
Journal of the American Chemical Society
, 144
(10)
pp. 4623-4632.
10.1021/jacs.1c13507.
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Ahart, CS;
Blumberger, J;
Rosso, KM;
(2020)
Polaronic structure of excess electrons and holes for a series of bulk iron oxides.
Physical Chemistry Chemical Physics
10.1039/c9cp06482f.
(In press).
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Blumberger, J;
(2018)
Electron transfer and transport through multi-heme proteins: recent progress and future directions.
Current Opinion in Chemical Biology
, 47
pp. 24-31.
10.1016/j.cbpa.2018.06.021.
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Blumberger, J;
(2017)
Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC.
Journal of the American Chemical Society
, 139
(48)
pp. 17237-17240.
10.1021/jacs.7b08831.
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Blumberger, J;
Carof, A;
Giannini, S;
(2017)
Detailed balance, internal consistency, and energy conservation in fragment orbital- based surface hopping.
Journal of Chemical Physics
, 147
, Article 214113. 10.1063/1.5003820.
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Blumberger, J;
Gaigeot, M-P;
Sulpizi, M;
Vuilleumier, R;
(2020)
Frontiers in molecular simulation of solvated ions, molecules and interfaces.
Physical Chemistry Chemical Physics
, 22
(19)
pp. 10393-10396.
10.1039/d0cp90091e.
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Breuer, M;
Rosso, KM;
Blumberger, J;
(2017)
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
(47)
E10028.
10.1073/pnas.1716813114.
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Breuer, M;
Rosso, KM;
Blumberger, J;
(2015)
Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation.
Biophysical Journal
, 109
(12)
pp. 2614-2624.
10.1016/j.bpj.2015.10.038.
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Carof, A;
Giannini, S;
Blumberger, J;
(2019)
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm.
Physical Chemistry Chemical Physics
10.1039/c9cp04770k.
(In press).
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Dines, A;
Ellis, M;
Blumberger, J;
(2023)
Stabilized coupled trajectory mixed quantum-classical algorithm with improved energy conservation: CTMQC-EDI.
Journal of Chemical Physics
, 159
(23)
p. 234118.
10.1063/5.0183589.
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Dixit, VA;
Blumberger, J;
Vyas, SK;
(2021)
Methemoglobin formation in mutant hemoglobin α chains: electron transfer parameters and rates.
Biophysical Journal
, 120
(17)
pp. 3807-3819.
10.1016/j.bpj.2021.07.007.
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Dixit, Vaibhav A;
Murty, Upadhyayula Suryanarayana;
Bajaj, Priyanka;
Blumberger, Jochen;
de Visser, Sam P;
(2022)
Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3.
Journal of Physical Chemistry B
, 126
(47)
pp. 9737-9747.
10.1021/acs.jpcb.2c03967.
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Ellis, M;
Yang, H;
Giannini, S;
Ziogos, O;
Blumberger, J;
(2021)
Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor.
Advanced Materials
, Article 2104852. 10.1002/adma.202104852.
(In press).
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Elsner, J;
Xu, Y;
Goldberg, ED;
Ivanovic, F;
Dines, A;
Giannini, S;
Sirringhaus, H;
(2024)
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder.
Science Advances
, 10
(43)
, Article eadr1758. 10.1126/sciadv.adr1758.
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Elsner, J;
Giannini, S;
Blumberger, J;
(2021)
Mechanoelectric Response of Single-Crystal Rubrene from Ab Initio Molecular Dynamics.
The Journal of Physical Chemistry Letters
, 12
(25)
pp. 5857-5863.
10.1021/acs.jpclett.1c01385.
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Futera, Z;
Ide, I;
Kayser, B;
Garg, K;
Jiang, X;
van Wonderen, JH;
Butt, JN;
... Blumberger, J; + view all
(2020)
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins.
Journal of Physical Chemistry Letters
, 11
(22)
pp. 9766-9774.
10.1021/acs.jpclett.0c02686.
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Futera, Zdenek;
Blumberger, Jochen;
(2022)
Correction to “Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach”.
[Corrigendum].
Journal of Physical Chemistry C
, 126
(6)
pp. 3301-3303.
10.1021/acs.jpcc.2c00450.
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Futera, Zdenek;
Wu, Xiaojing;
Blumberger, Jochen;
(2023)
Tunneling-to-Hopping Transition in Multiheme Cytochrome Bioelectronic Junctions.
Journal of Physical Chemistry Letters
, 14
(2)
pp. 445-452.
10.1021/acs.jpclett.2c03361.
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Futera, Z;
Blumberger, J;
(2018)
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
(1)
pp. 613-624.
10.1021/acs.jctc.8b00992.
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Futera, Z;
Blumberger, J;
(2017)
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
(36)
pp. 19677-19689.
10.1021/acs.jpcc.7b06566.
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Futera, Z;
Jiang, X;
Blumberger, J;
(2020)
Ergodicity Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited II.
The Journal of Physical Chemistry B
, 124
(16)
pp. 3336-3342.
10.1021/acs.jpcb.0c01414.
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Garg, K;
Futera, Z;
Wu, X;
Jeong, Y;
Chiu, R;
Pisharam, VC;
Ha, TQ;
... Díez-Pérez, I; + view all
(2024)
Shallow conductance decay along the heme array of a single tetraheme protein wire.
Chemical Science
10.1039/d4sc01366b.
(In press).
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Garg, K;
Ghosh, M;
Eliash, T;
van Wonderen, JH;
Butt, JN;
Shi, L;
Jiang, X;
... Cahen, D; + view all
(2018)
Direct evidence for heme-assisted solid-state electronic conduction in multi-heme c-type cytochromes.
Chemical Science
, 9
(37)
pp. 7304-7310.
10.1039/C8SC01716F.
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Ghosh, S;
Giannini, S;
Lively, K;
Blumberger, J;
(2020)
Nonadiabatic dynamics with quantum nuclei: Simulating charge transfer with ring polymer surface hopping.
Faraday Discussions
, 221
pp. 501-525.
10.1039/c9fd00046a.
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Giannini, Samuele;
Blumberger, Jochen;
(2022)
Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics.
Accounts of Chemical Research
, Article acs.accounts.1c00675. 10.1021/acs.accounts.1c00675.
(In press).
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Giannini, Samuele;
Di Virgilio, Lucia;
Bardini, Marco;
Hausch, Julian;
Geuchies, Jaco J;
Zheng, Wenhao;
Volpi, Martina;
... Beljonne, David; + view all
(2023)
Transiently delocalized states enhance hole mobility in organic molecular semiconductors.
Nature Materials
, 22
pp. 1361-1369.
10.1038/s41563-023-01664-4.
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Giannini, Samuele;
Peng, Wei-Tao;
Cupellini, Lorenzo;
Padula, Daniele;
Carof, Antoine;
Blumberger, Jochen;
(2022)
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.
Nature Communications
, 13
(1)
, Article 2755. 10.1038/s41467-022-30308-5.
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Giannini, S;
Carof, A;
Blumberger, J;
(2018)
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
(11)
pp. 3116-3123.
10.1021/acs.jpclett.8b01112.
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Giannini, S;
Carof, A;
Ellis, M;
Yang, H;
Ziogos, OG;
Ghosh, S;
Blumberger, J;
(2019)
Quantum localization and delocalization of charge carriers in organic semiconducting crystals.
Nature Communications
, 10
, Article 3843. 10.1038/s41467-019-11775-9.
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Giannini, S;
Ziogos, OG;
Carof, A;
Ellis, M;
Blumberger, J;
(2020)
Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals.
Advanced Theory and Simulations
10.1002/adts.202000093.
(In press).
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Gillet, N;
Berstis, L;
Wu, X;
Gajdos, F;
Heck, A;
de la Lande, A;
Blumberger, J;
(2016)
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 of Chemical Theory and Computation
, 12
(10)
pp. 4793-4805.
10.1021/acs.jctc.6b00564.
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Gittus, OR;
Von Rudorff, GF;
Rosso, KM;
Blumberger, J;
(2018)
Acidity Constants of the Hematite-Liquid Water Interface from Ab-Initio Molecular Dynamics.
Journal of Physical Chemistry Letters
, 9
(18)
pp. 5574-5582.
10.1021/acs.jpclett.8b01870.
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Greco, C;
Fourmond, V;
Baffert, C;
Wang, P-H;
Dementin, S;
Bertrand, P;
Bruschi, M;
... Leger, C; + view all
(2014)
Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes.
ENERGY & ENVIRONMENTAL SCIENCE
, 7
(11)
3543 - 3573.
10.1039/c4ee01848f.
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Guetlein, P;
Blumberger, J;
Oberhofer, H;
(2020)
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains.
Journal of Chemical Theory and Computation
, 16
(9)
pp. 5723-5735.
10.1021/acs.jctc.0c00151.
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Gütlein, P;
Lang, L;
Reuter, K;
Blumberger, J;
Oberhofer, H;
(2019)
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
, 15
(8)
pp. 4516-4525.
10.1021/acs.jctc.9b00415.
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Hafizi, Roohollah;
Elsner, Jan;
Blumberger, Jochen;
(2023)
Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches.
Journal of Chemical Theory and Computation
10.1021/acs.jctc.3c00184.
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Jiang, X;
Van Wonderen, JH;
Butt, JN;
Edwards, MJ;
Clarke, TA;
Blumberger, J;
(2020)
Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter.
The Journal of Physical Chemistry Letters
, 11
(21)
pp. 9421-9425.
10.1021/acs.jpclett.0c02842.
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Jiang, Xiuyun;
Futera, Zdenek;
Ali, Md Ehesan;
Gajdos, Fruzsina;
von Rudorff, Guido F;
Carof, Antoine;
Breuer, Marian;
(2022)
Correction to "Cysteine Linkages Accelerate Electron Flow through Tetra-Heme Protein STC".
Journal of the American Chemical Society (JACS)
, 144
(15)
pp. 7010-7012.
10.1021/jacs.2c02709.
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Jiang, X;
Burger, B;
Gajdos, F;
Bortolotti, C;
Futera, Z;
Breuer, M;
Blumberger, J;
(2019)
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
10.1073/pnas.1818003116.
(In press).
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Jiang, X;
Futera, Z;
Blumberger, J;
(2019)
Ergodicity-Breaking in Thermal Biological Electron Transfer? Cytochrome C Revisited.
The Journal of Physical Chemistry B
, 123
(35)
pp. 7588-7598.
10.1021/acs.jpcb.9b05253.
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Joll, Kit;
Schienbein, Philipp;
Rosso, Kevin M;
Blumberger, Jochen;
(2024)
Machine learning the electric field response of condensed phase systems using perturbed neural network potentials.
Nature Communications
, 15
, Article 8192. 10.1038/s41467-024-52491-3.
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Kubas, A;
De Sancho, D;
Best, RB;
Blumberger, J;
(2014)
Aerobic Damage to [FeFe]-Hydrogenases: Activation Barriers for the Chemical Attachment of O2.
Angew Chem Int Ed Engl
, 53
(16)
pp. 4081-4084.
10.1002/anie.201400534.
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Kubas, A;
Orain, C;
De Sancho, D;
Saujet, L;
Sensi, M;
Gauquelin, C;
Meynial-Salles, I;
... Léger, C; + view all
(2016)
Mechanism of O2 diffusion and reduction in FeFe hydrogenases.
Nature Chemistry
, 9
pp. 88-95.
10.1038/nchem.2592.
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Manna, D;
Blumberger, J;
Martin, JML;
Kronik, L;
(2018)
Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals.
Molecular Physics
, 116
(19-20)
pp. 2497-2505.
10.1080/00268976.2018.1489084.
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McBriarty, ME;
von Rudorff, GF;
Stubbs, JE;
Eng, PJ;
Blumberger, J;
Ross, KM;
(2017)
Dynamic Stabilization of Metal Oxide-Water Interfaces.
Journal of the American Chemical Society
, 139
(7)
pp. 2581-2584.
10.1021/jacs.6b13096.
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Oberhofer, H;
Reuter, K;
Blumberger, J;
(2017)
Charge Transport in Molecular Materials: An Assessment of Computational Methods.
Chemical Reviews
, 117
(15)
pp. 10319-10357.
10.1021/acs.chemrev.7b00086.
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Paterno, G;
Warren, AJ;
Spencer, J;
Evans, G;
Sakai, VG;
Blumberger, J;
Cacialli, F;
(2013)
Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C-61-butyric acid methyl ester single crystals without solvent impurities.
Journal of Materials Chemistry C
, 1
(36)
5619 - 5623.
10.1039/c3tc31075b.
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Peng, Wei-Tao;
Brey, Dominik;
Giannini, Samuele;
Dell'Angelo, David;
Burghardt, Irene;
Blumberger, Jochen;
(2022)
Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree.
The Journal of Physical Chemistry Letters
, 13
pp. 7105-7112.
10.1021/acs.jpclett.2c01928.
(In press).
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Schienbein, P;
Blumberger, J;
(2024)
Data-Efficient Active Learning for Thermodynamic Integration: Acidity Constants of BiVO4 in Water.
ChemPhysChem
, Article e202400490. 10.1002/cphc.202400490.
(In press).
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Schienbein, Philipp;
Blumberger, Jochen;
(2022)
Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials.
Physical Chemistry Chemical Physics
10.1039/d2cp01708c.
(In press).
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Spencer, J;
Gajdos, F;
Blumberger, J;
(2016)
FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials.
Journal of Chemical Physics
, 145
(6)
10.1063/1.4960144.
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Spencer, J;
Scalfi, L;
Carof, A;
Blumberger, J;
(2016)
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor-acceptor system.
Faraday Discussions
, 195
pp. 215-236.
10.1039/c6fd00107f.
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Stojanović, Ljiljana;
Coker, Jack;
Giannini, Samuele;
Londi, Giacomo;
Gertsen, Anders S;
Wenzel Andreasen, Jens;
Yan, Jun;
... Blumberger, Jochen; + view all
(2024)
Disorder-Induced Transition from Transient Quantum Delocalization to Charge Carrier Hopping Conduction in a Nonfullerene Acceptor Material.
Physical Review X
, 14
(2)
, Article 021021. 10.1103/PhysRevX.14.021021.
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Stojanovic, Ljiljana;
Giannini, Samuele;
Blumberger, Jochen;
(2024)
Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics.
Journal of Chemical Theory and Computation
, 20
(14)
pp. 6241-6252.
10.1021/acs.jctc.4c00605.
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van Wonderen, Jessica H;
Morales-Florez, Alejandro;
Clarke, Thomas A;
Gates, Andrew J;
Blumberger, Jochen;
Futera, Zdenek;
Richardson, David J;
... Moore, Geoffrey R; + view all
(2024)
Do multiheme cytochromes containing close-packed heme groups have a band structure formed from the heme π and π* orbitals?
Current Opinion in Electrochemistry
, 47
, Article 101556. 10.1016/j.coelec.2024.101556.
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van Wonderen, JH;
Adamczyk, K;
Wu, X;
Jiang, X;
Piper, SEH;
Hall, CR;
Edwards, MJ;
... Butt, JN; + view all
(2021)
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
(39)
, Article e2107939118. 10.1073/pnas.2107939118.
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van Wonderen, JH;
Hall, CR;
Jiang, X;
Adamczyk, K;
Carof, A;
Heisler, I;
Piper, SEH;
... Butt, JN; + view all
(2019)
Ultrafast Light-Driven Electron Transfer in a Ru(II)tris(bipyridine)-Labeled Multiheme Cytochrome.
Journal of the American Chemical Society
, 141
(38)
pp. 15190-15200.
10.1021/jacs.9b06858.
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von Rudorff, GF;
Jakobsen, R;
Rosso, KM;
Blumberger, J;
(2017)
Improving the Performance of Hybrid Functional-Based Molecular Dynamics Simulation through Screening of Hartree–Fock Exchange Forces.
Journal of Chemical Theory and Computation
, 13
(5)
pp. 2178-2184.
10.1021/acs.jctc.6b01121.
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von Rudorff, GF;
Jakobsen, R;
Rosso, KM;
Blumberger, J;
(2016)
Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics.
Journal of Physics: Condensed Matter
, 28
(39)
, Article 394001. 10.1088/0953-8984/28/39/394001.
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Yang, H;
Gajdos, F;
Blumberger, J;
(2017)
Intermolecular Charge Transfer Parameters, Electron–Phonon Couplings, and the Validity of Polaron Hopping Models in Organic Semiconducting Crystals: Rubrene, Pentacene, and C 60.
The Journal of Physical Chemistry C
, 121
(14)
pp. 7689-7696.
10.1021/acs.jpcc.7b00618.
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Ziogos, OG;
Blumberger, J;
(2021)
Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II.
The Journal of Chemical Physics
10.1063/5.0076555.
(In press).
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Ziogos, OG;
Kubas, A;
Futera, Z;
Xie, W;
Elstner, M;
Blumberger, J;
(2021)
HAB79: A New Molecular Dataset for Benchmarking DFT and DFTB Electronic Couplings Against High-Level Ab-initio Calculations.
The Journal of Chemical Physics
10.1063/5.0076010.
(In press).
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Ziogos, OG;
Blanco, I;
Blumberger, J;
(2020)
Ultrathin porphyrin and tetra-indole covalent organic frameworks for organic electronics applications.
The Journal of Chemical Physics
, 153
(4)
, Article 044702. 10.1063/5.0010164.
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Ziogos, OGG;
Giannini, S;
Ellis, M;
Blumberger, J;
(2019)
Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach.
Journal of Materials Chemistry C
10.1039/c9tc05270d.
(In press).
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Book chapter
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Giannini, S;
Carof, A;
Ellis, M;
Ziogos, O;
Blumberger, J;
(2021)
From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application.
In: Salahub, D and Wei, D, (eds.)
Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments.
Royal Society of Chemistry: London, UK.
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