Veröffentlichungen "Oberhofer, Harald"

2024

Yao, Yuxuan ; Han, Dan ; Spooner, Kieran B. ; Jia, Xiaoyu ; Ebert, Hubert ; Scanlon, David O. ; Oberhofer, Harald:
Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Halide Perovskites.
In: Advanced Functional Materials. (2024) . - 2411652.
ISSN 1616-3028
DOI: https://doi.org/10.1002/adfm.202411652

Yao, Yuxuan ; Oberhofer, Harald:
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization.
In: The Journal of Chemical Physics. Bd. 161 (2024) Heft 7 . - 074102.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0223540

Giri, Amal Kanta ; Oberhofer, Harald:
Large Scale Atomistic and Quantum Mechanical Study of Na⁺ Ion Transport in Liquid Electrolytes for Batteries.
In: Journal of Molecular Liquids. (2024) . - 125920.
ISSN 1873-3166
DOI: https://doi.org/10.1016/j.molliq.2024.125920

2023

Ghan, Simiam ; Diesen, Elias ; Kunkel, Christian ; Reuter, Karsten ; Oberhofer, Harald:
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption function.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 23 . - 234103.
ISSN 0021-9606
DOI: https://doi.org/10.1063/5.0151009

Schöttle, Marius ; Tran, Thomas ; Oberhofer, Harald ; Retsch, Markus:
Machine Learning Enabled Image Analysis of Time-Temperature Sensing Colloidal Arrays.
In: Advanced Science. Bd. 10 (2023) Heft 8 . - 2205512.
ISSN 2198-3844
DOI: https://doi.org/10.1002/advs.202205512

Dupuy, Rémi ; Filser, Jakob ; Richter, Clemens ; Buttersack, Tillmann ; Trinter, Florian ; Gholami, Shirin ; Seidel, R. ; Nicolas, C. ; Bozek, J. ; Egger, David ; Oberhofer, Harald ; Thürmer, S. ; Hergenhahn, U. ; Reuter, Karsten ; Winter, Bernd ; Bluhm, Hendrik:
Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface.
In: Physical Review Letters. Bd. 130 (2023) Heft 15 . - 156901.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.130.156901

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. Bd. 14 (2022) Heft 29 . - S. 33662-33674.
ISSN 1944-8252
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. Bd. 122 (2022) Heft 12 . - S. 10777-10820.
ISSN 0009-2665
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. Bd. 126 (2022) Heft 5 . - S. 2868-2876.
ISSN 1932-7455
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. Bd. 24 (2022) Heft 8 . - S. 4796-4808.
ISSN 1463-9084
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. Bd. 18 (2022) Heft 1 . - S. 461-478.
ISSN 1549-9626
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. Bd. 10 (2022) Heft 18 . - S. 6912-6934.
ISSN 2050-7534
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. Bd. 12 (2021) . - 2422.
ISSN 2041-1723
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. Bd. 197 (2021) . - 110510.
ISSN 1879-0801
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. Bd. 4 (2021) Heft 8 . - S. 8583-8591.
ISSN 2574-0962
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. Bd. 7 (2020) . - 58.
ISSN 2052-4463
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. Bd. 59 (2020) Heft 15 . - S. 10501-10511.
ISSN 1520-510X
DOI: https://doi.org/10.1021/acs.inorgchem.0c00814

Oberhofer, Harald:
Electrocatalysis beyond the computational hydrogen electrode.
In: Andreoni, Wanda ; Yip, Sidney (Hrsg.): Handbook of Materials Modeling : Applications: Current and Emerging Materials. 2. Auflage. - Cham : Springer , 2020 . - S. 1505-1537
ISBN 978-3-319-44680-6
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. Bd. 153 (2020) Heft 14 . - 144701.
ISSN 0021-9606
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. Bd. 16 (2020) Heft 12 . - S. 7431-7443.
ISSN 1549-9626
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. Bd. 16 (2020) Heft 9 . - S. 5723-5735.
ISSN 1549-9626
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. Bd. 11 (2020) Heft 7 . - S. 2535-2540.
ISSN 1948-7185
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. Bd. 2 (2020) Heft 4 . - e1900052.
ISSN 2570-4206
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. Bd. 253 (2019) . - S. 9-19.
ISSN 0379-6779
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. Bd. 151 (2019) Heft 1 . - 015102.
ISSN 0021-9606
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. Bd. 31 (2019) Heft 3 . - S. 969-978.
ISSN 1520-5002
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. Bd. 150 (2019) Heft 4 . - 041710.
ISSN 0021-9606
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. Bd. 15 (2019) Heft 3 . - S. 1705-1718.
ISSN 1549-9626
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. Bd. 25 (2019) Heft 4 . - 87.
ISSN 0948-5023
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. Bd. 15 (2019) Heft 8 . - S. 4516-4525.
ISSN 1549-9626
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. Bd. 151 (2019) Heft 18 . - 184114.
ISSN 0021-9606
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. Bd. 148 (2018) Heft 24 . - 241701.
ISSN 0021-9606
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. Bd. 116 (2018) Heft 21/22 . - S. 3409-3416.
ISSN 1362-3028
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. Bd. 117 (2017) Heft 15 . - S. 10319-10357.
ISSN 0009-2665
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. Bd. 19 (2017) Heft 8 . - S. 5985-5993.
ISSN 1463-9084
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. Bd. 56 (2017) Heft 41 . - S. 12399.
ISSN 1521-3773
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. Bd. 13 (2017) Heft 11 . - S. 5582-5603.
ISSN 1549-9626
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. Bd. 146 (2017) Heft 4 . - 040901.
ISSN 0021-9606
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. Bd. 146 (2017) Heft 13 . - 134103.
ISSN 0021-9606
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. Bd. 144 (2016) Heft 5 . - 054103.
ISSN 0021-9606
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. Bd. 117 (2016) Heft 27 . - No. 276001.
ISSN 1079-7114
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. Bd. 12 (2016) Heft 8 . - S. 4052-4066.
ISSN 1549-9626
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. Bd. 72 (2016) Heft 4 . - S. 439-459.
ISSN 2052-5206
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. Bd. 7 (2016) Heft 20 . - S. 4207-4212.
ISSN 1948-7185
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. Bd. 116 (2016) Heft 14 . - No. 146101.
ISSN 1079-7114
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. Bd. 7 (2016) Heft 19 . - S. 3973-3977.
ISSN 1948-7185
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. Bd. 17 (2015) Heft 22 . - S. 14342-14354.
ISSN 1463-9084
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. Bd. 142 (2015) Heft 12 . - 129905.
ISSN 0021-9606
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. Bd. 92 (2015) Heft 7 . - No. 075308.
ISSN 0163-1829
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. Bd. 17 (2015) Heft 22 . - S. 14582-14587.
ISSN 1463-9084
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. Bd. 5 (2014) Heft 15 . - S. 2765-2766.
ISSN 1948-7185
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. Bd. 140 (2014) Heft 10 . - 104105.
ISSN 0021-9606
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. Bd. 141 (2014) Heft 2 . - 024105.
ISSN 0021-9606
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. Bd. 52 (2013) Heft 45 . - S. 11925-11929.
ISSN 1521-3773
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. Bd. 139 (2013) Heft 4 . - 044710.
ISSN 0021-9606
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. Bd. 4 (2013) Heft 6 . - S. 1012-1017.
ISSN 1948-7185
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. Bd. 14 (2012) Heft 40 . - S. 13846-13852.
ISSN 1463-9084
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. Bd. 133 (2011) Heft 12 . - S. 4285-4298.
ISSN 1520-5126
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. Bd. 133 (2010) Heft 24 . - 244105.
ISSN 0021-9606
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. Bd. 49 (2010) Heft 21 . - S. 3631-3634.
ISSN 1521-3773
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. Bd. 132 (2010) Heft 47 . - S. 17032-17040.
ISSN 1520-5126
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. Bd. 131 (2009) . - 064101.
ISSN 0021-9606
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. Bd. 30 (2009) Heft 11 . - S. 1726-1736.
ISSN 1096-987X
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. Bd. 19 (2008) Heft 7 . - S. 1021-1026.
ISSN 1879-1123
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. Bd. 179 (2008) Heft 1-3 . - S. 41-45.
ISSN 0010-4655
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. Bd. 47 (2007) Heft 2 . - S. 215-223.
ISSN 1869-5868
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. Bd. 75 (2007) Heft 6 . - No. 061106.
ISSN 1550-2376
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. Bd. 124 (2006) . - 044113.
ISSN 0021-9606
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. Bd. 109 (2005) Heft 14 . - S. 6902-6915.
ISSN 1520-5207
DOI: https://doi.org/10.1021/jp044556a

Miller III, Thomas F. ; Manolopoulos, David E. ; Madden, Paul A. ; Konieczny, Martin ; Oberhofer, Harald:
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. Bd. 122 (2005) Heft 5 . - 057101.
ISSN 0021-9606
DOI: https://doi.org/10.1063/1.1839867