Publications

2024

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

• Yuxuan Yao, Harald Oberhofer
  Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization
  The Journal of Chemical Physics 161 (2024)
  doi:10.1063/5.0223540

• Amal Kanta Giri, Harald Oberhofer
  Large Scale Atomistic and Quantum Mechanical Study of Na⁺ Ion Transport in Liquid Electrolytes for Batteries
  Journal of Molecular Liquids (2024)
  doi:10.1016/j.molliq.2024.125920

2023

• Simiam Ghan, Elias Diesen, Christian Kunkel, Karsten Reuter, Harald Oberhofer
  Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption function
  The Journal of Chemical Physics 158 (2023)
  doi:10.1063/5.0151009

• Marius Schöttle, Thomas Tran, Harald Oberhofer, Markus Retsch
  Machine Learning Enabled Image Analysis of Time-Temperature Sensing Colloidal Arrays
  Advanced Science 10 (2023)
  doi:10.1002/advs.202205512

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

2022

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

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

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

• Stefan Ringe, Nicolas G. Hörmann, Harald Oberhofer, Karsten Reuter
  Implicit Solvation Methods for Catalysis at Electrified Interfaces
  Chemical Reviews 122, 10777-10820 (2022)
  doi:10.1021/acs.chemrev.1c00675

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

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

2021

• Christian Kunkel, Johannes T. Margraf, Ke Chen, Harald Oberhofer, Karsten Reuter
  Active discovery of organic semiconductors
  Nature Communications 12 (2021)
  doi:10.1038/s41467-021-22611-4

• Steven Monaco, Ryan P. Baer, Ryan P. Giernacky, Miguel E. Villalba, Taylor M. Garcia, Carlos Mora-Perez, Spencer E. Brady, Kris D. Erlitz, Christian Kunkel, Sebastian R. Jezowski, Harald Oberhofer, Carsten Lange, Bohdan Schatschneider
  Electronic property trends of single-component organic molecular crystals containing C, N, O, and H
  Computational Materials Science 197 (2021)
  doi:10.1016/j.commatsci.2021.110510

• Matthias Kick, Christoph Scheurer, Harald Oberhofer
  Polaron-Assisted Charge Transport in Li-Ion Battery Anode Materials
  ACS Applied Energy Materials 4, 8583-8591 (2021)
  doi:10.1021/acsaem.1c01767

2020

• Annika Stuke, Christian Kunkel, Dorothea Golze, Milica Todorović, Johannes T. Margraf, Karsten Reuter, Patrick Rinke, Harald Oberhofer
  Atomic structures and orbital energies of 61,489 crystal-forming organic molecules
  Scientific Data 7 (2020)
  doi:10.1038/s41597-020-0385-y

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

• Matthias Kick, Christoph Scheurer, Harald Oberhofer
  Formation and stability of small polarons at the lithium-terminated Li₄Ti₅O₁₂ (LTO)(111) surface
  The Journal of Chemical Physics 153 (2020)
  doi:10.1063/5.0021443

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

• Patrick Gütlein, Jochen Blumberger, Harald Oberhofer
  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 (2020)
  doi:10.1021/acs.jctc.0c00151

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

• Hyunwook Jung, Sina Stocker, Christian Kunkel, Harald Oberhofer, Byungchan Han, Karsten Reuter, Johannes T. Margraf
  Size-extensive molecular machine learning with global representations
  ChemSystemsChem 2 (2020)
  doi:10.1002/syst.201900052

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

2019

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

• Christoph Muschielok, Harald Oberhofer
  Aspects of semiconductivity in soft, porous metal-organic framework crystals
  The Journal of Chemical Physics 151 (2019)
  doi:10.1063/1.5108995

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

• Christoph Hille, Stefan Ringe, Martin Deimel, Christian Kunkel, William E. Acree, Karsten Reuter, Harald Oberhofer
  Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
  The Journal of Chemical Physics 150 (2019)
  doi:10.1063/1.5050938

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

• Christian Kunkel, Christoph Schober, Harald Oberhofer, Karsten Reuter
  Knowledge discovery through chemical space networks : the case of organic electronics
  Journal of Molecular Modeling 25 (2019)
  doi:10.1007/s00894-019-3950-6

• Patrick Gütlein, Lucas Lang, Karsten Reuter, Jochen Blumberger, Harald Oberhofer
  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, 4516-4525 (2019)
  doi:10.1021/acs.jctc.9b00415

• Matthias Kick, Harald Oberhofer
  Towards a transferable design of solid-state embedding models on the example of a rutile TiO₂ (110) surface
  The Journal of Chemical Physics 151 (2019)
  doi:10.1063/1.5125204

2018

• Xiayue Li, Farren S. Curtis, Timothy Rose, Christoph Schober, Alvaro Vazquez-Mayagoitia, Karsten Reuter, Harald Oberhofer, Noa Marom
  Genarris : Random generation of molecular crystal structures and fast screening with a Harris approximation
  The Journal of Chemical Physics 148 (2018)
  doi:10.1063/1.5014038

• Zhu Liu, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Christoph Scheurer
  Response properties at the dynamic water/dichloroethane liquid-liquid interface
  Molecular Physics 116, 3409-3416 (2018)
  doi:10.1080/00268976.2018.1504132

2017

• Harald Oberhofer, Karsten Reuter, Jochen Blumberger
  Charge transport in molecular materials : An assessment of computational methods
  Chemical Reviews 117, 10319-10357 (2017)
  doi:10.1021/acs.chemrev.7b00086

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

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

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

• Karsten Reuter, Craig P. Plaisance, Harald Oberhofer, Mie Andersen
  Perspective: On the active site model in computational catalyst screening
  The Journal of Chemical Physics 146 (2017)
  doi:10.1063/1.4974931

• Stefan Ringe, Harald Oberhofer, Karsten Reuter
  Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations : Neutral solutes in aqueous monovalent salt solutions
  The Journal of Chemical Physics 146 (2017)
  doi:10.1063/1.4978850

2016

• Christoph Schober, Karsten Reuter, Harald Oberhofer
  Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
  The Journal of Chemical Physics 144 (2016)
  doi:10.1063/1.4940920

• Thomas Stecher, Karsten Reuter, Harald Oberhofer
  First-principles free-energy barriers for photoelectrochemical surface reactions : Proton abstraction at TiO₂(110)
  Physical Review Letters 117 (2016)
  doi:10.1103/PhysRevLett.117.276001

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

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

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

• Reinhard J. Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer, Karsten Reuter, Alexandre Tkatchenko
  Thermal and electronic fluctuations of flexible adsorbed molecules : Azobenzene on Ag(111)
  Physical Review Letters 116 (2016)
  doi:10.1103/PhysRevLett.116.146101

• Christoph Schober, Karsten Reuter, Harald Oberhofer
  Virtual screening for high carrier mobility in organic semiconductors
  The Journal of Physical Chemistry Letters 7, 3973-3977 (2016)
  doi:10.1021/acs.jpclett.6b01657

2015

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

• Adam Kubas, Felix Hoffmann, Alexander Heck, Harald Oberhofer, Marcus Elstner, Jochen Blumberger
  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 (2015)
  doi:10.1063/1.4916382

• Daniel Berger, Harald Oberhofer, Karsten Reuter
  First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO₂(110) surface
  Physical Review B 92 (2015)
  doi:10.1103/PhysRevB.92.075308

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

2014

• Fruzsina Gajdos, Harald Oberhofer, Michel Dupuis, Jochen Blumberger
  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, 2765-2766 (2014)
  doi:10.1021/jz5014455

• Adam Kubas, Felix Hoffmann, Alexander Heck, Harald Oberhofer, Marcus Elstner, Jochen Blumberger
  Electronic couplings for molecular charge transfer : Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
  The Journal of Chemical Physics 140 (2014)
  doi:10.1063/1.4867077

• Daniel Berger, Andrew J. Logsdail, Harald Oberhofer, Matthew R. Farrow, C. Richard A. Catlow, Paul Sherwood, Alexey A. Sokol, Volker Blum, Karsten Reuter
  Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework
  The Journal of Chemical Physics 141 (2014)
  doi:10.1063/1.4885816

2013

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

• Harald Oberhofer, Karsten Reuter
  First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts
  The Journal of Chemical Physics 139 (2013)
  doi:10.1063/1.4816484

• Fruzsina Gajdos, Harald Oberhofer, Michel Dupuis, Jochen Blumberger
  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, 1012-1017 (2013)
  doi:10.1021/jz400227c

2012

• Harald Oberhofer, Jochen Blumberger
  Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C₆₀ at ambient temperatures
  Physical Chemistry Chemical Physics 14, 13846-13852 (2012)
  doi:10.1039/C2CP41348E

2011

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

2010

• Harald Oberhofer, Jochen Blumberger
  Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
  The Journal of Chemical Physics 133 (2010)
  doi:10.1063/1.3507878

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

• Varomyalin Tipmanee, Harald Oberhofer, Mina Park, Kwang S. Kim, Jochen Blumberger
  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, 17032-17040 (2010)
  doi:10.1021/ja107876p

2009

• Harald Oberhofer, Jochen Blumberger
  Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
  The Journal of Chemical Physics 131 (2009)
  doi:10.1063/1.3190169

• Harald Oberhofer, Christoph Dellago
  Efficient extraction of free energy profiles from nonequilibrium experiments
  Journal of Computational Chemistry 30, 1726-1736 (2009)
  doi:10.1002/jcc.21290

2008

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

• Harald Oberhofer, Christoph Dellago
  Optimum bias for fast-switching free energy calculations
  Computer Physics Communications 179, 41-45 (2008)
  doi:10.1016/j.cpc.2008.01.017

2007

• Harald Oberhofer, Christoph Dellago
  Large time-step, fast-switching free energy calculations with non-symplectic integrators
  Israel Journal of Chemistry 47, 215-223 (2007)
  doi:10.1560/ijc.47.2.215

• Harald Oberhofer, Christoph Dellago, Stefan Boresch
  Single molecule pulling with large time steps
  Physical Review E 75 (2007)
  doi:10.1103/PhysRevE.75.061106

2006

• Wolfgang Lechner, Harald Oberhofer, Christoph Dellago, Phillip L. Geissler
  Equilibrium free energies from fast-switching trajectories with large time steps
  The Journal of Chemical Physics 124 (2006)
  doi:10.1063/1.2162874

2005

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

• Thomas F. Miller III, David E. Manolopoulos, Paul A. Madden, Martin Konieczny, Harald Oberhofer
  Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]
  The Journal of Chemical Physics 122 (2005)
  doi:10.1063/1.1839867