Institutions of the University of Bayreuth
Chair Theoretical Physics VII - Computational Materials Design (BayBatt)

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Number of items at this level: 64.

2022

Muschielok, Christoph ; Reiner, Alexander ; Röß-Ohlenroth, Richard ; Kalytta-Mewes, Andreas ; Volkmer, Dirk ; Wixforth, Achim ; Oberhofer, Harald:
Combining Theory and Experiments To Study the Influence of Gas Sorption on the Conductivity Properties of Metal–Organic Frameworks.
In: ACS Applied Materials & Interfaces. Vol. 14 (2022) Issue 29 . - pp. 33662-33674.
DOI: https://doi.org/10.1021/acsami.2c05127

Ringe, Stefan ; Hörmann, Nicolas G. ; Oberhofer, Harald ; Reuter, Karsten:
Implicit Solvation Methods for Catalysis at Electrified Interfaces.
In: Chemical Reviews. Vol. 122 (2022) Issue 12 . - pp. 10777-10820.
DOI: https://doi.org/10.1021/acs.chemrev.1c00675

Calcinelli, Fabio ; Jeindl, Andreaa ; Hörmann, Lukas ; Ghan, Simiam ; Oberhofer, Harald ; Hofmann, Oliver T.:
Interfacial charge transfer influences thin-film polymorphism.
In: The Journal of Physical Chemistry C. Vol. 126 (2022) Issue 5 . - pp. 2868-2876.
DOI: https://doi.org/10.1021/acs.jpcc.1c09986

Dupuy, Rémi ; Filser, Jakob ; Richter, Clemens ; Seidel, Robert ; Trinter, Florian ; Buttersack, Tillmann ; Nicolas, Christophe ; Bozek, John ; Hergenhahn, Uwe ; Oberhofer, Harald ; Winter, Bernd ; Reuter, Karsten ; Bluhm, Hendrik:
Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface.
In: Physical Chemistry Chemical Physics. Vol. 24 (2022) Issue 8 . - pp. 4796-4808.
DOI: https://doi.org/10.1039/D1CP05621B

Filser, Jakob ; Reuter, Karsten ; Oberhofer, Harald:
Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes.
In: Journal of Chemical Theory and Computation. Vol. 18 (2022) Issue 1 . - pp. 461-478.
DOI: https://doi.org/10.1021/acs.jctc.1c00834

Weishäupl, Sebastian J. ; Mayer, David C. ; Cui, Yang ; Kumar, Pushpendra ; Oberhofer, Harald ; Fischer, Roland A. ; Hauer, Jürgen ; Pöthig, Alexander:
Recent advances of multiphoton absorption in metal-organic frameworks.
In: Journal of Materials Chemistry C. Vol. 10 (2022) Issue 18 . - pp. 6912-6934.
DOI: https://doi.org/10.1039/D2TC00191H

2021

Kunkel, Christian ; Margraf, Johannes T. ; Chen, Ke ; Oberhofer, Harald ; Reuter, Karsten:
Active discovery of organic semiconductors.
In: Nature Communications. Vol. 12 (2021) Issue 1 . - No. 2422.
DOI: https://doi.org/10.1038/s41467-021-22611-4

Monaco, Steven ; Baer, Ryan P. ; Giernacky, Ryan P. ; Villalba, Miguel E. ; Garcia, Taylor M. ; Mora-Perez, Carlos ; Brady, Spencer E. ; Erlitz, Kris D. ; Kunkel, Christian ; Jezowski, Sebastian R. ; Oberhofer, Harald ; Lange, Carsten ; Schatschneider, Bohdan:
Electronic property trends of single-component organic molecular crystals containing C, N, O, and H.
In: Computational Materials Science. Vol. 197 (2021) . - No. 110510.
DOI: https://doi.org/10.1016/j.commatsci.2021.110510

Kick, Matthias ; Scheurer, Christoph ; Oberhofer, Harald:
Polaron-Assisted Charge Transport in Li-Ion Battery Anode Materials.
In: ACS Applied Energy Materials. Vol. 4 (2021) Issue 8 . - pp. 8583-8591.
DOI: https://doi.org/10.1021/acsaem.1c01767

2020

Stuke, Annika ; Kunkel, Christian ; Golze, Dorothea ; Todorović, Milica ; Margraf, Johannes T. ; Reuter, Karsten ; Rinke, Patrick ; Oberhofer, Harald:
Atomic structures and orbital energies of 61,489 crystal-forming organic molecules.
In: Scientific Data. Vol. 7 (2020) Issue 1 . - No. 58.
DOI: https://doi.org/10.1038/s41597-020-0385-y

Grzywa, Maciej ; Röß-Ohlenroth, Richard ; Muschielok, Christoph ; Oberhofer, Harald ; Błachowski, Artur ; Żukrowski, Jan ; Vieweg, Dana ; Krug von Nidda, Hans-Albrecht ; Volkmer, Dirk:
Cooperative large-hysteresis spin-crossover transition in the iron(II) triazolate [Fe(ta)₂] metal-organic framework.
In: Inorganic Chemistry. Vol. 59 (2020) Issue 15 . - pp. 10501-10511.
DOI: https://doi.org/10.1021/acs.inorgchem.0c00814

Oberhofer, Harald:
Electrocatalysis beyond the computational hydrogen electrode.
In: Andreoni, Wanda ; Yip, Sidney (ed.): Handbook of Materials Modeling : Applications: Current and Emerging Materials. 2. Auflage. - Cham : Springer, 2020 . - pp. 1505-1537
DOI: https://doi.org/10.1007/978-3-319-44680-6_9

Kick, Matthias ; Scheurer, Christoph ; Oberhofer, Harald:
Formation and stability of small polarons at the lithium-terminated Li₄Ti₅O₁₂ (LTO)(111) surface.
In: The Journal of Chemical Physics. Vol. 153 (2020) Issue 14 . - No. 144701.
DOI: https://doi.org/10.1063/5.0021443

Ghan, Simiam ; Kunkel, Christian ; Reuter, Karsten ; Oberhofer, Harald:
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values.
In: Journal of Chemical Theory and Computation. Vol. 16 (2020) Issue 12 . - pp. 7431-7443.
DOI: https://doi.org/10.1021/acs.jctc.0c00887

Gütlein, Patrick ; Blumberger, Jochen ; Oberhofer, Harald:
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model : Application to Molecular Dimers and Chains.
In: Journal of Chemical Theory and Computation. Vol. 16 (2020) Issue 9 . - pp. 5723-5735.
DOI: https://doi.org/10.1021/acs.jctc.0c00151

Kick, Matthias ; Grosu, Cristina ; Schuderer, Markus ; Scheurer, Christoph ; Oberhofer, Harald:
Mobile small polarons qualitatively explain conductivity in lithium titanium oxide battery electrodes.
In: The Journal of Physical Chemistry Letters. Vol. 11 (2020) Issue 7 . - pp. 2535-2540.
DOI: https://doi.org/10.1021/acs.jpclett.0c00568

Jung, Hyunwook ; Stocker, Sina ; Kunkel, Christian ; Oberhofer, Harald ; Han, Byungchan ; Reuter, Karsten ; Margraf, Johannes T.:
Size-extensive molecular machine learning with global representations.
In: ChemSystemsChem. Vol. 2 (2020) Issue 4 . - No. e1900052.
DOI: https://doi.org/10.1002/syst.201900052

2019

Yu, Maituo ; Wang, Xiaopeng ; Du, Xiong-Fei ; Kunkel, Christian ; Garcia, Taylor M. ; Monaco, Stephen ; Schatschneider, Bohdan ; Oberhofer, Harald ; Marom, Noa:
Anomalous pressure dependence of the electronic properties of molecular crystals explained by changes in intermolecular electronic coupling.
In: Synthetic Metals. Vol. 253 (2019) . - pp. 9-19.
DOI: https://doi.org/10.1016/j.synthmet.2019.04.021

Muschielok, Christoph ; Oberhofer, Harald:
Aspects of semiconductivity in soft, porous metal-organic framework crystals.
In: The Journal of Chemical Physics. Vol. 151 (2019) Issue 1 . - No. 015102.
DOI: https://doi.org/10.1063/1.5108995

Kunkel, Christian ; Schober, Christoph ; Margraf, Johannes T. ; Reuter, Karsten ; Oberhofer, Harald:
Finding the right bricks for molecular legos : A data mining approach to organic semiconductor design.
In: Chemistry of Materials. Vol. 31 (2019) Issue 3 . - pp. 969-978.
DOI: https://doi.org/10.1021/acs.chemmater.8b04436

Hille, Christoph ; Ringe, Stefan ; Deimel, Martin ; Kunkel, Christian ; Acree, William E. ; Reuter, Karsten ; Oberhofer, Harald:
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme.
In: The Journal of Chemical Physics. Vol. 150 (2019) Issue 4 . - No. 041710.
DOI: https://doi.org/10.1063/1.5050938

Kick, Matthias ; Reuter, Karsten ; Oberhofer, Harald:
Intricacies of DFT+U, not only in a numeric atom centered orbital framework.
In: Journal of Chemical Theory and Computation. Vol. 15 (2019) Issue 3 . - pp. 1705-1718.
DOI: https://doi.org/10.1021/acs.jctc.8b01211

Kunkel, Christian ; Schober, Christoph ; Oberhofer, Harald ; Reuter, Karsten:
Knowledge discovery through chemical space networks : the case of organic electronics.
In: Journal of Molecular Modeling. Vol. 25 (2019) Issue 4 . - No. 87.
DOI: https://doi.org/10.1007/s00894-019-3950-6

Gütlein, Patrick ; Lang, Lucas ; Reuter, Karsten ; Blumberger, Jochen ; Oberhofer, Harald:
Toward First-Principles-Level Polarization Energies in Force Fields : A Gaussian Basis for the Atom-Condensed Kohn-Sham Method.
In: Journal of Chemical Theory and Computation. Vol. 15 (2019) Issue 8 . - pp. 4516-4525.
DOI: https://doi.org/10.1021/acs.jctc.9b00415

Kick, Matthias ; Oberhofer, Harald:
Towards a transferable design of solid-state embedding models on the example of a rutile TiO₂ (110) surface.
In: The Journal of Chemical Physics. Vol. 151 (2019) Issue 18 . - No. 184114.
DOI: https://doi.org/10.1063/1.5125204

2018

Li, Xiayue ; Curtis, Farren S. ; Rose, Timothy ; Schober, Christoph ; Vazquez-Mayagoitia, Alvaro ; Reuter, Karsten ; Oberhofer, Harald ; Marom, Noa:
Genarris : Random generation of molecular crystal structures and fast screening with a Harris approximation.
In: The Journal of Chemical Physics. Vol. 148 (2018) Issue 24 . - No. 241701.
DOI: https://doi.org/10.1063/1.5014038

Liu, Zhu ; Stecher, Thomas ; Oberhofer, Harald ; Reuter, Karsten ; Scheurer, Christoph:
Response properties at the dynamic water/dichloroethane liquid-liquid interface.
In: Molecular Physics. Vol. 116 (2018) Issue 21/22 . - pp. 3409-3416.
DOI: https://doi.org/10.1080/00268976.2018.1504132

2017

Oberhofer, Harald ; Reuter, Karsten ; Blumberger, Jochen:
Charge transport in molecular materials : An assessment of computational methods.
In: Chemical Reviews. Vol. 117 (2017) Issue 15 . - pp. 10319-10357.
DOI: https://doi.org/10.1021/acs.chemrev.7b00086

Eckhard, J. F. ; Neuwirth, D. ; Panosetti, C. ; Oberhofer, Harald ; Reuter, K. ; Tschurl, M. ; Heiz, U.:
Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics.
In: Physical Chemistry Chemical Physics. Vol. 19 (2017) Issue 8 . - pp. 5985-5993.
DOI: https://doi.org/10.1039/C6CP07631A

Schott, Vadim ; Oberhofer, Harald ; Birkner, Alexander ; Xu, Mingchun ; Wang, Yuemin ; Muhler, Martin ; Reuter, Karsten ; Wöll, Christof:
Corrigendum: Chemical Activity of Thin Oxide Layers : Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO.
In: Angewandte Chemie International Edition. Vol. 56 (2017) Issue 41 . - 12399-.
DOI: https://doi.org/10.1002/anie.201708864

Sinstein, Markus ; Scheurer, Christoph ; Matera, Sebastian ; Blum, Volker ; Reuter, Karsten ; Oberhofer, Harald:
Efficient implicit solvation method for full potential DFT.
In: Journal of Chemical Theory and Computation. Vol. 13 (2017) Issue 11 . - pp. 5582-5603.
DOI: https://doi.org/10.1021/acs.jctc.7b00297

Reuter, Karsten ; Plaisance, Craig P. ; Oberhofer, Harald ; Andersen, Mie:
Perspective: On the active site model in computational catalyst screening.
In: The Journal of Chemical Physics. Vol. 146 (2017) Issue 4 . - No. 040901.
DOI: https://doi.org/10.1063/1.4974931

Ringe, Stefan ; Oberhofer, Harald ; Reuter, Karsten:
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations : Neutral solutes in aqueous monovalent salt solutions.
In: The Journal of Chemical Physics. Vol. 146 (2017) Issue 13 . - No. 134103.
DOI: https://doi.org/10.1063/1.4978850

2016

Schober, Christoph ; Reuter, Karsten ; Oberhofer, Harald:
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values.
In: The Journal of Chemical Physics. Vol. 144 (2016) Issue 5 . - No. 054103.
DOI: https://doi.org/10.1063/1.4940920

Stecher, Thomas ; Reuter, Karsten ; Oberhofer, Harald:
First-principles free-energy barriers for photoelectrochemical surface reactions : Proton abstraction at TiO₂(110).
In: Physical Review Letters. Vol. 117 (2016) Issue 27 . - No. 276001.
DOI: https://doi.org/10.1103/PhysRevLett.117.276001

Ringe, Stefan ; Oberhofer, Harald ; Hille, Christoph ; Matera, Sebastian ; Reuter, Karsten:
Function-space-based solution scheme for the size-modified Poisson-Boltzmann equation in full-potential DFT.
In: Journal of Chemical Theory and Computation. Vol. 12 (2016) Issue 8 . - pp. 4052-4066.
DOI: https://doi.org/10.1021/acs.jctc.6b00435

Reilly, Anthony M. ; Cooper, Richard I. ; Adjiman, Claire S. ; Bhattacharya, Saswata ; Boese, A. Daniel ; Brandenburg, Jan Gerit ; Bygrave, Peter J. ; Bylsma, Rita ; Campbell, Josh E. ; Car, Roberto ; Case, D. H. ; Chadha, R. ; Cole, J. C. ; Cosburn, K. ; Cuppen, H. M. ; Curtis, Farren S. ; Day, G. M. ; DiStasio Jr., R. A. ; Dzyabchenko, A. ; van Eijck, B. P. ; Elking, D. M. ; van den Ende, J. A. ; Facelli, J. C. ; Ferraro, M. B. ; Fusti-Molnar, L. ; Gatsiou, C.-A. ; Gee, T. S. ; de Gelder, R. ; Ghiringhelli, L. M. ; Goto, H. ; Grimme, S. ; Guo, R. ; Hofmann, D. W. M. ; Hoja, J. ; Hylton, R. K. ; Iuzzolino, L. ; Jankiewicz, W. ; de Jong, D. T. ; Kendrick, J. ; de Klerk, N. J. J. ; Ko, H.-Y. ; Kuleshova, L. N. ; Li, X. ; Lohani, S. ; Leusen, F. J. J. ; Lund, A. M. ; Lv, J. ; Ma, Y. ; Marom, Noa ; Masunov, A. E. ; McCabe, P. ; McMahon, D. P. ; Meekes, H. ; Metz, M. P. ; Misquitta, A. J. ; Mohamed, S. ; Monserrat, B. ; Needs, R. J. ; Neumann, M. A. ; Nyman, J. ; Obata, S. ; Oberhofer, Harald ; Oganov, A. R. ; Orendt, A. M. ; Pagola, G. I. ; Pantelides, C. C. ; Pickard, C. J. ; Podeszwa, R. ; Price, L. S. ; Price, S. L. ; Pulido, A. ; Read, M. G. ; Reuter, K. ; Schneider, Elia ; Schober, C. ; Shields, G. P. ; Singh, P. ; Sugden, I. J. ; Szalewicz, K. ; Taylor, C. R. ; Tkatchenko, Alexandre ; Tuckerman, M. E. ; Vacarro, F. ; Vasileiadis, M. ; Vazquez-Mayagoitia, A. ; Vogt, L. ; Wang, Y. ; Watson, R. E. ; de Wijs, G. A. ; Yang, J. ; Zhu, Q. ; Groom, C. R.:
Report on the sixth blind test of organic crystal structure prediction methods.
In: Acta Crystallographica Section B. Vol. 72 (2016) Issue 4 . - pp. 439-459.
DOI: https://doi.org/10.1107/S2052520616007447

Kubas, Adam ; Berger, Daniel ; Oberhofer, Harald ; Maganas, Dimitrios ; Reuter, Karsten ; Neese, Frank:
Surface adsorption energetics studied with "Gold Standard" wave-function-based Ab initio methods : Small-molecule binding to TiO₂(110).
In: The Journal of Physical Chemistry Letters. Vol. 7 (2016) Issue 20 . - pp. 4207-4212.
DOI: https://doi.org/10.1021/acs.jpclett.6b01845

Maurer, Reinhard J. ; Liu, Wei ; Poltavsky, Igor ; Stecher, Thomas ; Oberhofer, Harald ; Reuter, Karsten ; Tkatchenko, Alexandre:
Thermal and electronic fluctuations of flexible adsorbed molecules : Azobenzene on Ag(111).
In: Physical Review Letters. Vol. 116 (2016) Issue 14 . - No. 146101.
DOI: https://doi.org/10.1103/PhysRevLett.116.146101

Schober, Christoph ; Reuter, Karsten ; Oberhofer, Harald:
Virtual screening for high carrier mobility in organic semiconductors.
In: The Journal of Physical Chemistry Letters. Vol. 7 (2016) Issue 19 . - pp. 3973-3977.
DOI: https://doi.org/10.1021/acs.jpclett.6b01657

2015

Kubas, Adam ; Gajdos, Fruzsina ; Heck, Alexander ; Oberhofer, Harald ; Elstner, Marcus ; Blumberger, Jochen:
Electronic couplings for molecular charge transfer : benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II.
In: Physical Chemistry Chemical Physics. Vol. 17 (2015) Issue 22 . - pp. 14342-14354.
DOI: https://doi.org/10.1039/C4CP04749D

Kubas, Adam ; Hoffmann, Felix ; Heck, Alexander ; Oberhofer, Harald ; Elstner, Marcus ; Blumberger, Jochen:
Erratum: "Electronic couplings for molecular charge transfer : Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)].
In: The Journal of Chemical Physics. Vol. 142 (2015) Issue 12 . - No. 129905.
DOI: https://doi.org/10.1063/1.4916382

Berger, Daniel ; Oberhofer, Harald ; Reuter, Karsten:
First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO₂(110) surface.
In: Physical Review B. Vol. 92 (2015) Issue 7 . - No. 075308.
DOI: https://doi.org/10.1103/PhysRevB.92.075308

Wang, Zhengbang ; Heinke, Lars ; Jelic, Jelena ; Cakici, Murat ; Dommaschk, Marcel ; Maurer, Reinhard J. ; Oberhofer, Harald ; Grosjean, Sylvain ; Herges, Rainer ; Bräse, Stefan ; Reuter, Karsten ; Wöll, Christof:
Photoswitching in nanoporous, crystalline solids : An experimental and theoretical study for azobenzene linkers incorporated in MOFs.
In: Physical Chemistry Chemical Physics. Vol. 17 (2015) Issue 22 . - pp. 14582-14587.
DOI: https://doi.org/10.1039/C5CP01372K

2014

Gajdos, Fruzsina ; Oberhofer, Harald ; Dupuis, Michel ; Blumberger, Jochen:
Correction to "Inapplicability of electron-hopping models for the organic semiconductor phenyl-C₆₁-butyric acid methyl ester (PCBM)".
In: The Journal of Physical Chemistry Letters. Vol. 5 (2014) Issue 15 . - pp. 2765-2766.
DOI: https://doi.org/10.1021/jz5014455

Kubas, Adam ; Hoffmann, Felix ; Heck, Alexander ; Oberhofer, Harald ; Elstner, Marcus ; Blumberger, Jochen:
Electronic couplings for molecular charge transfer : Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations.
In: The Journal of Chemical Physics. Vol. 140 (2014) Issue 10 . - No. 104105.
DOI: https://doi.org/10.1063/1.4867077

Berger, Daniel ; Logsdail, Andrew J. ; Oberhofer, Harald ; Farrow, Matthew R. ; Catlow, C. Richard A. ; Sherwood, Paul ; Sokol, Alexey A. ; Blum, Volker ; Reuter, Karsten:
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.
In: The Journal of Chemical Physics. Vol. 141 (2014) Issue 2 . - No. 024105.
DOI: https://doi.org/10.1063/1.4885816

2013

Schott, Vadim ; Oberhofer, Harald ; Birkner, Alexander ; Xu, Mingchun ; Wang, Yuemin ; Muhler, Martin ; Reuter, Karsten ; Wöll, Christof:
Chemical activity of thin oxide layers : strong interactions with the support yield a new thin-film phase of ZnO.
In: Angewandte Chemie International Edition. Vol. 52 (2013) Issue 45 . - pp. 11925-11929.
DOI: https://doi.org/10.1002/anie.201302315

Oberhofer, Harald ; Reuter, Karsten:
First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts.
In: The Journal of Chemical Physics. Vol. 139 (2013) Issue 4 . - No. 044710.
DOI: https://doi.org/10.1063/1.4816484

Gajdos, Fruzsina ; Oberhofer, Harald ; Dupuis, Michel ; Blumberger, Jochen:
On the inapplicability of electron-hopping models for the organic semiconductor phenyl-C₆₁-butyric acid methyl ester (PCBM).
In: The Journal of Physical Chemistry Letters. Vol. 4 (2013) Issue 6 . - pp. 1012-1017.
DOI: https://doi.org/10.1021/jz400227c

2012

Oberhofer, Harald ; Blumberger, Jochen:
Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C₆₀ at ambient temperatures.
In: Physical Chemistry Chemical Physics. Vol. 14 (2012) Issue 40 . - pp. 13846-13852.
DOI: https://doi.org/10.1039/C2CP41348E

2011

Alfonso-Prieto, Mercedes ; Oberhofer, Harald ; Klein, Michael L. ; Rovira, Carme ; Blumberger, Jochen:
Proton transfer drives protein radical formation in Helicobacter pylori catalase but not in Penicillium vitale catalase.
In: Journal of the American Chemical Society. Vol. 133 (2011) Issue 12 . - pp. 4285-4298.
DOI: https://doi.org/10.1021/ja1110706

2010

Oberhofer, Harald ; Blumberger, Jochen:
Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set.
In: The Journal of Chemical Physics. Vol. 133 (2010) Issue 24 . - No. 244105.
DOI: https://doi.org/10.1063/1.3507878

Oberhofer, Harald ; Blumberger, Jochen:
Insight into the Mechanism of the Ru²⁺—Ru³⁺ Electron Self-Exchange Reaction from Quantitative Rate Calculations.
In: Angewandte Chemie International Edition. Vol. 49 (2010) Issue 21 . - pp. 3631-3634.
DOI: https://doi.org/10.1002/anie.200906455

Tipmanee, Varomyalin ; Oberhofer, Harald ; Park, Mina ; Kim, Kwang S. ; Blumberger, Jochen:
Prediction of Reorganization Free Energies for Biological Electron Transfer : A Comparative Study of Ru-Modified Cytochromes and a 4-Helix Bundle Protein.
In: Journal of the American Chemical Society. Vol. 132 (2010) Issue 47 . - pp. 17032-17040.
DOI: https://doi.org/10.1021/ja107876p

2009

Oberhofer, Harald ; Blumberger, Jochen:
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions.
In: The Journal of Chemical Physics. Vol. 131 (2009) . - No. 064101.
DOI: https://doi.org/10.1063/1.3190169

Oberhofer, Harald ; Dellago, Christoph:
Efficient extraction of free energy profiles from nonequilibrium experiments.
In: Journal of Computational Chemistry. Vol. 30 (2009) Issue 11 . - pp. 1726-1736.
DOI: https://doi.org/10.1002/jcc.21290

2008

Marksteiner, Markus ; Haslinger, Philipp ; Ulbricht, Hendrik ; Sclafani, Michele ; Oberhofer, Harald ; Dellago, Christoph ; Arndt, Markus:
Gas-phase formation of large neutral alkaline-earth metal tryptophan complexes.
In: Journal of the American Society for Mass Spectrometry. Vol. 19 (2008) Issue 7 . - pp. 1021-1026.
DOI: https://doi.org/10.1016/j.jasms.2008.04.028

Oberhofer, Harald ; Dellago, Christoph:
Optimum bias for fast-switching free energy calculations.
In: Computer Physics Communications. Vol. 179 (2008) Issue 1-3 . - pp. 41-45.
DOI: https://doi.org/10.1016/j.cpc.2008.01.017

2007

Oberhofer, Harald ; Dellago, Christoph:
Large time-step, fast-switching free energy calculations with non-symplectic integrators.
In: Israel Journal of Chemistry. Vol. 47 (2007) Issue 2 . - pp. 215-223.
DOI: https://doi.org/10.1560/ijc.47.2.215

Oberhofer, Harald ; Dellago, Christoph ; Boresch, Stefan:
Single molecule pulling with large time steps.
In: Physical Review E. Vol. 75 (2007) Issue 6 . - No. 061106.
DOI: https://doi.org/10.1103/PhysRevE.75.061106

2006

Lechner, Wolfgang ; Oberhofer, Harald ; Dellago, Christoph ; Geissler, Phillip L.:
Equilibrium free energies from fast-switching trajectories with large time steps.
In: The Journal of Chemical Physics. Vol. 124 (2006) . - No. 044113.
DOI: https://doi.org/10.1063/1.2162874

2005

Oberhofer, Harald ; Dellago, Christoph ; Geissler, Phillip L.:
Biased sampling of nonequilibrium trajectories : Can fast switching simulations outperform conventional free energy calculation methods?
In: The Journal of Physical Chemistry B. Vol. 109 (2005) Issue 14 . - pp. 6902-6915.
DOI: https://doi.org/10.1021/jp044556a

Miller III, Thomas F. ; Manolopoulos, David E. ; Madden, Paul A. ; Konieczny, Martin ; Oberhofer, Harald:
Review of: Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].
In: The Journal of Chemical Physics. Vol. 122 (2005) Issue 5 . - No. 057101.
DOI: https://doi.org/10.1063/1.1839867

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