Grimm, Volker, Tobias Kliesch, and G. R. W. Quispel.
Discrete Gradients in Short-Range Molecular Dynamics Simulations.
arXiv, 01, 2023. https://arxiv.org/pdf/2212.14344.pdf
Popov, I., Bügel. P., Kozlowska, M., Fink, K., Studt, F., Sharapa, D. I.:
Analytical Model of CVD Growth of Graphene on Cu (111) Surface,
Nanomaterials 2022, 12 (17), 2963. https://doi.org/10.3390/nano12172963
Roozmeh, M.; Kondov, I.
Automating and Scaling Task-Level Parallelism of Tightly Coupled Models via Code Generation.
Computational Science – ICCS 2022. Groen, D., de Mulatier, C., Paszynski, M., Krzhizhanovskaya, V. V., Dongarra, J. J., Sloot, P. M. A., Eds.; Lecture Notes in Computer Science; Springer International Publishing: Cham, 2022; Vol. 13353, pp 69–82. https://doi.org/10.1007/978-3-031-08760-8_6.
Bügel, P., Krummenacher, I., Weigend, F., Eichhöfer, A.:
Experimental and theoretical evidence for low-lying excited states in [Cr6E8(PEt3)6] (E = S, Se, Te) cluster molecules
Dalton Trans. 2022, 51, 14568–14580. https://doi.org/10.1039/D2DT01690G
Amsler, J.,Bernart, S., Plessow, P. N., Studt, F.:
Theoretical investigation of the olefin cycle in H-SSZ-13 for the ethanol-to-olefins process using ab initio calculations and kinetic modeling
Catal. Sci. Technol., 2022, 12, 3311-3321. https://doi.org/10.1039/D1CY02289J
Schneider, S.; Bytyqi, K.; Kohaut, S.; Bügel, P.; Weinschenk, B.; Marz, M.; Kimouche, A.; Fink, K.; Hoffmann-Vogel, R.
Molecular self-assembly of DBBA on Au(111) at room temperature.
Phys. Chem. Chem. Phys. 2022, 28371–28380. doi:10.1039/D2CP02268K
Böser, Julian; Kubař, Tomáš; Elstner, Marcus; Maag, Denis.
Reduction Pathway of Glutaredoxin 1 Investigated with QM/MM Molecular Dynamics Using a Neural Network Correction.
J. Chem. Phys. 2022, 157(15): 154104. https://doi.org/10.1063/5.0123089.
Mostaghimi, Mersad; Rêgo, Celso R. C.; Haldar, Ritesh; Wöll, Christof; Wenzel, Wolfgang; Kozlowska, Mariana.
Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks.
Front. Mater. 2022, 9. https://doi.org/10.3389/fmats.2022.840644
Suyetin, Mikhail; Bag, Saientan; Anand, Priya; Borkowska-Panek, Monika; Gußmann, Florian; Brieg, Martin; Fink, Karin; Wenzel, Wolfgang.
Modelling Peptide Adsorption Energies on Gold Surfaces with an Effective Implicit Solvent and Surface Model.
J. Colloid Interface Sci. 2022, 605, 493–99. https://doi.org/10.1016/j.jcis.2021.07.090.
Degitz, C.; Konrad, M.; Kaiser, S.; Wenzel, W.
Simulating the Growth of Amorphous Organic Thin Films.
Org. Electron. 2022, 102, 106439. https://doi.org/10.1016/j.orgel.2022.106439.
Holey, H.; Codrignani, A.; Gumbsch, P.; Pastewka, L.
Height-Averaged Navier–Stokes Solver for Hydrodynamic Lubrication.
Tribol. Lett. 2022, 70 (2), 36. https://doi.org/10.1007/s11249-022-01576-5.
Roosta, S.; Galami, F.; Elstner, M.; Xie, W.
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors.
J. Chem. Theory Comput. 2022, acs.jctc.1c00944. https://doi.org/10.1021/acs.jctc.1c00944.
Inanlou, S.; Cortés-Mejía, R.; Özdemir, A. D.; Höfener, S.; Klopper, W.; Wenzel, W.; Xie, W.; Elstner, M.
Understanding Excited State Properties of Host Materials in OLEDs: Simulation of Absorption Spectrum of Amorphous 4,4-Bis(Carbazol-9-Yl)-2,2-Biphenyl (CBP).
Phys. Chem. Chem. Phys. 2022, 10.1039.D1CP04293A. https://doi.org/10.1039/D1CP04293A.
Özdemir, A. D.; Kaiser, S.; Neumann, T.; Symalla, F.; Wenzel, W.
Systematic kMC Study of Doped Hole Injection Layers in Organic Electronics.
Front. Chem. 2022, 9. https://doi.org/10.3389/fchem.2021.809415.
Gómez-Flores, C. L.; Maag, D.; Kansari, M.; Vuong, V.-Q.; Irle, S.; Gräter, F.; Kubař, T.; Elstner, M.
Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology.
J. Chem. Theory Comput. 2022, acs.jctc.1c00811. https://doi.org/10.1021/acs.jctc.1c00811.
Chakraborty, U.; Bügel, P.; Fritsch, L.; Weigend, F.; Bauer, M.; Jacobi von Wangelin, A.
Planar Iron Hydride Nanoclusters: Combined Spectroscopic and Theoretical Insights into Structures and Building Principles.
Chemistry Open 2021, 10, 265–271. DOI doi:10.1002/open.202000307
Grimm, Laura M.; Sinn, Stephan; Krstić, Marjan; D’Este, Elisa; Sonntag, Ivo; Prasetyanto, Eko Adi; Kuner, Thomas; Wenzel, Wolfgang; De Cola, Luisa; Biedermann, Frank.
Fluorescent Nanozeolite Receptors for the Highly Selective and Sensitive Detection of Neurotransmitters in Water and Biofluids.
Advanced Materials 2021, 33, 49: 2104614. https://doi.org/10.1002/adma.202104614.
Basher, Abdulrahman H.; Krstić, Marjan; Fink, Karin; Ito, Tomoko; Karahashi, Kazuhiro;
Wenzel, Wolfgang; Hamaguchi, Satoshi.
Erratum: ‘Formation and Desorption of Nickel Hexafluoroacetylacetonate
Ni(Hfac)2 on a Nickel Oxide Surface in Atomic Layer Etching Processes’ [J.
Vac. Sci. Technol. A 38, 052602 (2020)].
J. Vac. Sci. Technol. A 2021, 39, 5: 057001. https://doi.org/10.1116/6.0001319.
Bag, Saientan; Konrad, Manuel; Schlöder, Tobias; Friederich, Pascal; Wenzel, Wolfgang.
Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies.
J. Chem. Theory Comput. 2021, 17, 11: 7195-7202. https://doi.org/10.1021/acs.jctc.1c00506.
Pusara, Srdjan; Yamin, Peyman; Wenzel, Wolfgang; Krstić, Marjan; Kozlowska, Mariana.
A Coarse-Grained xDLVO Model for Colloidal Protein–Protein Interactions.
Phys. Chem. Chem. Phys. 2021, 23: 12780–94. https://doi.org/10.1039/D1CP01573G.
Özdemir, A. D.; Barua, P.; Pyatkov, F.; Hennrich, F.; Chen, Y.; Wenzel, W.; Krupke, R.; Fediai, A.
Contact Spacing Controls the On-Current for All-Carbon Field Effect Transistors.
Commun. Phys. 2021, 4 (1), 246. https://doi.org/10.1038/s42005-021-00747-5.
Maag, D.; Putzu, M.; Gómez-Flores, C. L.; Gräter, F.; Elstner, M.; Kubař, T.
Electrostatic Interactions Contribute to the Control of Intramolecular Thiol–Disulfide Isomerization in a Protein.
Phys. Chem. Chem. Phys. 2021, 10.1039.D1CP03129E. https://doi.org/10.1039/D1CP03129E.
Maag, D.; Mast, T.; Elstner, M.; Cui, Q.; Kubař, T.
O to BR Transition in Bacteriorhodopsin Occurs through a Proton Hole Mechanism.
Proc. Natl. Acad. Sci. USA 2021, 118 (39). https://doi.org/10.1073/pnas.2024803118.
Reiser, P.; Konrad, M.; Fediai, A.; Léon, S.; Wenzel, W.; Friederich, P.
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning.
J. Chem. Theory Comput. 2021, 17 (6), 3750–3759. https://doi.org/10.1021/acs.jctc.1c00191.
Konrad, M.; Wenzel, W.
CONI-Net: Machine Learning of Separable Intermolecular Force Fields.
J. Chem. Theory Comput. 2021, acs.jctc.1c00328. https://doi.org/10.1021/acs.jctc.1c00328.
Weiel, M.; Götz, M.; Klein, A.; Coquelin, D.; Floca, R.; Schug, A.
Dynamic particle swarm optimization of biomolecular simulation parameters with flexible objective functions.
Nat. Mach. Intell. 2021. https://doi.org/10.1038/s42256-021-00366-3.
Christiansen, A.; Weiel, M.; Winkler, A.; Schug, A.; Reinstein, J.
The Trimeric Major Capsid Protein of Mavirus Is Stabilized by Its Interlocked N-Termini Enabling Core Flexibility for Capsid Assembly.
J. Mol. Biol. 2021, 166859. https://doi.org/10.1016/j.jmb.2021.166859.
Amsler, J.; Plessow, P. N.; Studt, F.; Bučko, T.
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration.
J. Chem. Theory Comput. 2021,17 (2), 1155–1169. https://doi.org/10.1021/acs.jctc.0c01022.
Cortés-Mejía, R.; Höfener, S.; Klopper, W.
Effects of Rotational Conformation on Electronic Properties of 4,4′-Bis(Carbazol-9-Yl)Biphenyl (CBP): The Single-Molecule Picture and Beyond.
Mol. Phys. 2021, e1876936. https://doi.org/10.1080/00268976.2021.1876936.
Amsler, J.; Plessow, P. N.; Studt, F.
Effect of Impurities on the Initiation of the Methanol-to-Olefins Process: Kinetic Modeling Based on Ab Initio Rate Constants.
Catal. Lett. 2021. https://doi.org/10.1007/s10562-020-03492-6.
Roozmeh, M.; Kondov, I.
Workflow Generation with WfGenes.
IEEE/ACM workflows in support of large-scale science (WORKS). IEEE, 2020; pp 9–16. https://doi.org/10.1109/WORKS51914.2020.00007.
Amsler J., Sarma, B. B., Agostini, G., Prieto, G., Plessow, P. N., & Studt, F.:
Prospects of heterogeneous hydroformylation with supported single atom catalysts
J. Am. Chem. Soc., 2020,142 (11), 5087-5096. https://doi.org/10.1021/jacs.9b12171
Symalla, Franz; Heidrich, Shahriar; Friederich, Pascal; Strunk, Timo; Neumann, Tobias; Minami, Daiki; Jeong, Daun; Wenzel, Wolfgang.
Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials.
Adv. Theory Simul. 2020, 3, 4: 1900222. https://doi.org/10.1002/adts.201900222.
Basher, Abdulrahman H.; Krstić, Marjan; Takeuchi, Takae; Isobe, Michiro; Ito, Tomoko; Kiuchi, Masato; Karahashi, Kazuhiro; Wenzel, Wolfgang; Hamaguchi, Satoshi.
Stability of Hexafluoroacetylacetone Molecules on Metallic and Oxidized Nickel Surfaces in Atomic-Layer-Etching Processes.
J. Vac. Sci. Technol. A 2020, 38, 2: 022610. https://doi.org/10.1116/1.5127532.
Voronin, A.; Weiel, M.; Schug, A.
Including Residual Contact Information into Replica-Exchange MD Simulations Significantly Enriches Native-like Conformations.
PLoS ONE 2020, 15 (11), e0242072. https://doi.org/10.1371/journal.pone.0242072.
Rennekamp, B.; Kutzki, F.; Obarska-Kosinska, A.; Zapp, C.; Gräter, F.
Hybrid Kinetic Monte Carlo/Molecular Dynamics Simulations of Bond Scissions in Proteins.
J. Chem. Theory Comput. 2020, 16 (1), 553–563. https://doi.org/10.1021/acs.jctc.9b00786.
Reinartz, I.; Weiel, M.; Schug, A.
FRET Dyes Significantly Affect SAXS Intensities of Proteins.
Isr. J. Chem. 2020, 60 (7), 725–734. https://doi.org/10.1002/ijch.202000007.
Krämer, M.; Dohmen, P. M.; Xie, W.; Holub, D.; Christensen, A. S.; Elstner, M.
Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians.
J. Chem. Theory Comput. 2020, 16 (7), 4061–4070. https://doi.org/10.1021/acs.jctc.0c00246.
Sarma, B. B.; Kim, J.; Amsler, J.; Agostini, G.; Weidenthaler, C.; Pfänder, N.; Arenal, R.; Concepción, P.; Plessow, P.; Studt, F.; Prieto, G.
One‐Pot Cooperation of Single‐Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization‐Hydrosilylation Process.
Angew. Chem. Int. Ed. 2020, 59 (14), 5806–5815. https://doi.org/10.1002/anie.201915255.
Amsler, J.; Sarma, B. B.; Agostini, G.; Prieto, G.; Plessow, P. N.; Studt, F.
Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts.
J. Am. Chem. Soc. 2020, 142 (11), 5087–5096. https://doi.org/10.1021/jacs.9b12171.
Weiel, M.; Reinartz, I.; Schug, A.
Rapid Interpretation of Small-Angle X-Ray Scattering Data.
PLoS Comput. Biol. 2019, 15 (3), e1006900. https://doi.org/10.1371/journal.pcbi.1006900.