List of Publications

Integrated System Built for Small-Molecule Semiconductors via High-Throughput Approaches
Wu, J.; Zhang, J.; Hu, M.; Reiser, P.; Torresi, L.; Friederich, P.; Lahn, L.; Kasian, O.; Guldi, D. M.; Pérez-Ojeda, M. E.; Barabash, A.; Rocha-Ortiz, J. S.; Zhao, Y.; Xie, Z.; Luo, J.; Wang, Y.; Seok, S. I.; Hauch, J. A.; Brabec, C. J.
2023. Journal of the American Chemical Society, 145 (30), 16517–16525. doi:10.1021/jacs.3c03271
Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces
Dohmen, P. M.; Krämer, M.; Reiser, P.; Friederich, P.; Elstner, M.; Xie, W.
2023. Journal of Chemical Theory and Computation, 19 (13), 3825–3838. doi:10.1021/acs.jctc.3c00264
Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study
Deniz Özdemir, A.; Inanlou, S.; Symalla, F.; Xie, W.; Wenzel, W.; Elstner, M.
2023. Journal of Chemical Theory and Computation, 19 (13), 3849–3860. doi:10.1021/acs.jctc.3c00385
Length matters: Functional flip of the short TatA transmembrane helix
Stockwald, E. R.; Steger, L. M. E.; Vollmer, S.; Gottselig, C.; Grage, S. L.; Bürck, J.; Afonin, S.; Fröbel, J.; Blümmel, A.-S.; Setzler, J.; Wenzel, W.; Walther, T. H.; Ulrich, A. S.
2023. Biophysical Journal, 122 (11), 2125–2146. doi:10.1016/j.bpj.2022.12.016
A Solution‐Mediated Pathway for the Growth of the Solid Electrolyte Interphase in Lithium‐Ion Batteries
Esmaeilpour, M.; Jana, S.; Li, H.; Soleymanibrojeni, M.; Wenzel, W.
2023. Advanced Energy Materials, 13 (14), Art.-Nr.: 2203966. doi:10.1002/aenm.202203966
A Mori–Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular Dynamics
Chan, K. C.; Li, Z.; Wenzel, W.
2023. Journal of Chemical Theory and Computation, 19 (3), 910–923. doi:10.1021/acs.jctc.2c00960
Molecular-Engineered Biradicals Based on the Y III -Phthalocyanine Platform
Suryadevara, N.; Boudalis, A. K.; Olivares Peña, J. E.; Moreno-Pineda, E.; Fediai, A.; Wenzel, W.; Turek, P.; Ruben, M.
2023. Journal of the American Chemical Society, 145 (4), 2461–2472. doi:10.1021/jacs.2c11760
Challenges and Opportunities in 3D Laser Printing Based on (1 + 1)-Photon Absorption
Hahn, V.; Bojanowski, N. M.; Rietz, P.; Feist, F.; Kozlowska, M.; Wenzel, W.; Blasco, E.; Bräse, S.; Barner-Kowollik, C.; Wegener, M.
2023. ACS Photonics, 10 (1), 24–33. doi:10.1021/acsphotonics.2c01632
Anion Storage Chemistry of Organic Cathodes for High‐Energy and High‐Power Density Divalent Metal Batteries
Xiu, Y.; Mauri, A.; Dinda, S.; Pramudya, Y.; Ding, Z.; Diemant, T.; Sarkar, A.; Wang, L.; Li, Z.; Wenzel, W.; Fichtner, M.; Zhao-Karger, Z.
2023. Angewandte Chemie International Edition, 62 (2), Art.: e202212339. doi:10.1002/anie.202212339
Data‐Driven Virtual Material Analysis and Synthesis for Solid Electrolyte Interphases
Rajagopal, D.; Koeppe, A.; Esmaeilpour, M.; Selzer, M.; Wenzel, W.; Stein, H.; Nestler, B.
2023. Advanced Energy Materials, Art.-Nr.:. doi:10.1002/aenm.202301985
Graphitizability of Polymer Thin Films: An In Situ TEM Study of Thickness Effects on Nanocrystalline Graphene/Glassy Carbon Formation
Shyam Kumar, C. N.; Possel, C.; Dehm, S.; Chakravadhanula, V. S. K.; Wang, D.; Wenzel, W.; Krupke, R.; Kübel, C.
2023. Macromolecular Materials and Engineering, Art.-Nr.: 2300230. doi:10.1002/mame.202300230
Disulfide‐Bridged Dynamic Covalent Triazine Polymer Thin Films by Interface Polymerization: High Refractive Index with Excellent Optical Transparency
Begum, S.; Kutonova, K.; Mauri, A.; Koenig, M.; Chan, K. C.; Sprau, C.; Dolle, C.; Trouillet, V.; Hassan, Z.; Leonhard, T.; Heißler, S.; Eggeler, Y. M.; Wenzel, W.; Kozlowska, M.; Bräse, S.
2023. Advanced Functional Materials, Art.-Nr.: 2303929. doi:10.1002/adfm.202303929
In silico studies of OLED device architectures regarding their efficiency
Özdemir, A. D.; Li, F.; Symalla, F.; Wenzel, W.
2023. Frontiers in Physics, 11, Art.-Nr.: 1222589. doi:10.3389/fphy.2023.1222589
High‐Throughput Synthesis and Machine Learning Assisted Design of Photodegradable Hydrogels
Seifermann, M.; Reiser, P.; Friederich, P.; Levkin, P. A. A.
2023. Small Methods, Art.Nr. 2300553. doi:10.1002/smtd.202300553
Functional Material Systems Enabled by Automated Data Extraction and Machine Learning
Kalhor, P.; Jung, N.; Bräse, S.; Wöll, C.; Tsotsalas, M.; Friederich, P.
2023. Advanced Functional Materials, Art.Nr. 2302630. doi:10.1002/adfm.202302630
A Review on 3D Architected Pyrolytic Carbon Produced by Additive Micro/Nanomanufacturing
Eggeler, Y. M.; Chan, K. C.; Sun, Q.; Lantada, A. D.; Mager, D.; Schwaiger, R.; Gumbsch, P.; Schröder, R.; Wenzel, W.; Korvink, J. G.; Islam, M.
2023. Advanced Functional Materials, Art.-Nr.: 2302068. doi:10.1002/adfm.202302068
Layer‐By‐Layer Assembly of Asymmetric Linkers into Non‐Centrosymmetric Metal Organic Frameworks: A Thorough Theoretical Treatment
Liu, M.; Elsing, D.; Esmaeilpour, M.; Kozlowska, M.; Wenzel, W.; Wöll, C.
2023. Advanced Functional Materials. doi:10.1002/adfm.202302516
Multiscale Model of CVD Growth of Graphene on Cu(111) Surface
Esmaeilpour, M.; Bügel, P.; Fink, K.; Studt, F.; Wenzel, W.; Kozlowska, M.
2023. International Journal of Molecular Sciences, 24 (10), Art.-Nr.: 8563. doi:10.3390/ijms24108563
Key Role of Choline Head Groups in Large Unilamellar Phospholipid Vesicles for the Interaction with and Rupture by Silica Nanoparticles
Leibe, R.; Fritsch-Decker, S.; Gussmann, F.; Wagbo, A. M.; Wadhwani, P.; Diabaté, S.; Wenzel, W.; Ulrich, A. S.; Weiss, C.
2023. Small, Artkl.Nr.: 2207593. doi:10.1002/smll.202207593
Lattice Metamaterials with Mesoscale Motifs: Exploration of Property Charts by Bayesian Optimization
Kulagin, R.; Reiser, P.; Truskovskyi, K.; Koeppe, A.; Beygelzimer, Y.; Estrin, Y.; Friederich, P.; Gumbsch, P.
2023. Advanced Engineering Materials. doi:10.1002/adem.202300048
How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites
de Araujo, L. O.; Rêgo, C. R. C.; Wenzel, W.; Silveira, D. N.; Piotrowski, M. J.; Sabino, F. P.; Pramudya, Y.; Guedes-Sobrinho, D.
2023. Journal of Computational Chemistry. doi:10.1002/jcc.27094
Carbazole-substituted benzobisoxazoles: near-UV fluorescent emitters and ambipolar hosts for organic light-emitting diodes
Wheeler, D. L.; Fisher, L.; Friederich, P.; Cunningham, C.; Muthike, A. K.; Aspuru-Guzik, A.; Goodson, T.; Jeffries-EL, M.
2022. Journal of Materials Chemistry C, 11 (1), 211–222. doi:10.1039/d2tc03190f
Particle detection by means of neural networks and synthetic training data refinement in defocusing particle tracking velocimetry
Dreisbach, M.; Leister, R.; Probst, M.; Friederich, P.; Stroh, A.; Kriegseis, J.
2022. Measurement Science and Technology, 33 (12), Art.Nr. 124001. doi:10.1088/1361-6501/ac8a09
Challenges and limits of mechanical stability in 3D direct laser writing
Sedghamiz, E.; Liu, M.; Wenzel, W.
2022. Nature Communications, 13, Art.-Nr.: 2115. doi:10.1038/s41467-022-29749-9
Peptide adsorption on silica surfaces: Simulation and experimental insights
Suyetin, M.; Rauwolf, S.; Schwaminger, S. P.; Turrina, C.; Wittmann, L.; Bag, S.; Berensmeier, S.; Wenzel, W.
2022. Colloids and Surfaces B: Biointerfaces, 218, Art.-Nr.: 112759. doi:10.1016/j.colsurfb.2022.112759
Determination of specific and non-specific protein–protein interactions for beta-lactoglobulin by analytical ultracentrifugation and membrane osmometry experiments
Uttinger, M. J.; Hundschell, C. S.; Lautenbach, V.; Pusara, S.; Bäther, S.; Heyn, T. R.; Keppler, J. K.; Wenzel, W.; Walter, J.; Kozlowska, M.; Wagemans, A. M.; Peukert, W.
2022. Soft Matter, 18 (35), 6739–6756. doi:10.1039/d2sm00908k
Energetically deposited cluster assembly of metallic glasses
Chilakalapudi, S. P.; Katnagallu, S.; Sarkar, A.; Cao, P.; Wenzel, W.; Hahn, H.
2022. Acta Materialia, 237, Art.-Nr.: 118152. doi:10.1016/j.actamat.2022.118152
Solid and Hollow Poly(p-xylylene) Particles Synthesis via Metal–Organic Framework-Templated Chemical Vapor Polymerization
Begum, S.; Behboodi-Sadabad, F.; Pramudya, Y.; Dolle, C.; Kozlowska, M.; Hassan, Z.; Mattern, C.; Gorji, S.; Heißler, S.; Welle, A.; Koenig, M.; Wenzel, W.; Eggeler, Y. M.; Bräse, S.; Lahann, J.; Tsotsalas, M.
2022. Chemistry of Materials, 34 (14), 6268–6278. doi:10.1021/acs.chemmater.2c00111
Understanding Battery Interfaces by Combined Characterization and Simulation Approaches: Challenges and Perspectives
Atkins, D.; Ayerbe, E.; Benayad, A.; Capone, F. G.; Capria, E.; Castelli, I. E.; Cekic-Laskovic, I.; Ciria, R.; Dudy, L.; Edström, K.; Johnson, M. R.; Li, H.; Lastra, J. M. G.; De Souza, M. L.; Meunier, V.; Morcrette, M.; Reichert, H.; Simon, P.; Rueff, J.-P.; Sottmann, J.; Wenzel, W.; Grimaud, A.
2022. Advanced Energy Materials, 12 (17), Art. Nr.: 2102687. doi:10.1002/aenm.202102687
Vorhersage der MOF‐Synthese durch automatisches Data‐Mining und maschinelles Lernen
Luo, Y.; Bag, S.; Zaremba, O.; Cierpka, A.; Andreo, J.; Wuttke, S.; Friederich, P.; Tsotsalas, M.
2022. Angewandte Chemie, 134 (19), Art.-Nr.: e202200242. doi:10.1002/ange.202200242
MOF‐Hosted Enzymes for Continuous Flow Catalysis in Aqueous and Organic Solvents
Greifenstein, R.; Ballweg, T.; Hashem, T.; Gottwald, E.; Achauer, D.; Kirschhöfer, F.; Nusser, M.; Brenner-Weiß, G.; Sedghamiz, E.; Wenzel, W.; Mittmann, E.; Rabe, K. S.; Niemeyer, C. M.; Franzreb, M.; Wöll, C.
2022. Angewandte Chemie International Edition, 61 (18), e202117144. doi:10.1002/anie.202117144
Simulating the growth of amorphous organic thin films
Degitz, C.; Konrad, M.; Kaiser, S.; Wenzel, W.
2022. Organic Electronics, 102, Art.Nr. 106439. doi:10.1016/j.orgel.2022.106439
Updated Calibrated Model for the Prediction of Molecular Frontier Orbital Energies and Its Application to Boron Subphthalocyanines
Holst, D. P.; Friederich, P.; Aspuru-Guzik, A.; Bender, T. P.
2022. Journal of Chemical Information and Modeling, 62 (4), 829–840. doi:10.1021/acs.jcim.1c01048
Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites
Octavio de Araujo, L.; Rêgo, C. R. C.; Wenzel, W.; Sabino, F. P.; Guedes-Sobrinho, D.
2022. The Journal of Physical Chemistry C, 126 (4), 2131–2140. doi:10.1021/acs.jpcc.1c08923
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Gensch, T.; dos Passos Gomes, G.; Friederich, P.; Peters, E.; Gaudin, T.; Pollice, R.; Jorner, K.; Nigam, A.; Lindner-D’Addario, M.; Sigman, M. S.; Aspuru-Guzik, A.
2022. Journal of the American Chemical Society, 144 (3), 1205–1217. doi:10.1021/jacs.1c09718
Covalent Adaptable Microstructures via Combining Two‐Photon Laser Printing and Alkoxyamine Chemistry: Toward Living 3D Microstructures
Jia, Y.; Spiegel, C. A.; Welle, A.; Heißler, S.; Sedghamiz, E.; Liu, M.; Wenzel, W.; Hackner, M.; Spatz, J. P.; Tsotsalas, M.; Blasco, E.
2022. Advanced Functional Materials, Art.-Nr.: 2207826. doi:10.1002/adfm.202207826
Twisting of Porphyrin by Assembly in a Metal‐Organic Framework yielding Chiral Photoconducting Films for Circularly‐Polarized‐Light Detection
Li, C.; Schopmans, H.; Langer, L.; Marschner, S.; Chandresh, A.; Bürck, J.; Tsuchiya, Y.; Chihaya, A.; Wenzel, W.; Bräse, S.; Kozlowska, M.; Heinke, L.
2022. Angewandte Chemie - International Edition, 62 (10), Art.-Nr.: e202217377. doi:10.1002/anie.202217377
Hierarchical Coarse-Grained Strategy for Macromolecular Self-Assembly: Application to Hepatitis B Virus-Like Particles
Depta, P. N.; Dosta, M.; Wenzel, W.; Kozlowska, M.; Heinrich, S.
2022. International Journal of Molecular Sciences, 23 (23), Art.-Nr.: 14699. doi:10.3390/ijms232314699
Graph neural networks for materials science and chemistry
Reiser, P.; Neubert, M.; Eberhard, A.; Torresi, L.; Zhou, C.; Shao, C.; Metni, H.; van Hoesel, C.; Schopmans, H.; Sommer, T.; Friederich, P.
2022. Communications Materials, 3 (1), Art.Nr. 93. doi:10.1038/s43246-022-00315-6
Light-sheet 3D microprinting via two-colour two-step absorption
Hahn, V.; Rietz, P.; Hermann, F.; Müller, P.; Barner-Kowollik, C.; Schlöder, T.; Wenzel, W.; Blasco, E.; Wegener, M.
2022. Nature Photonics, 16, 784–791. doi:10.1038/s41566-022-01081-0
SELFIES and the future of molecular string representations
Krenn, M.; Ai, Q.; Barthel, S.; Carson, N.; Frei, A.; Frey, N. C.; Friederich, P.; Gaudin, T.; Gayle, A. A.; Jablonka, K. M.; Lameiro, R. F.; Lemm, D.; Lo, A.; Moosavi, S. M.; Nápoles-Duarte, J. M.; Nigam, A.; Pollice, R.; Rajan, K.; Schatzschneider, U.; Schwaller, P.; Skreta, M.; Smit, B.; Strieth-Kalthoff, F.; Sun, C.; Tom, G.; Falk von Rudorff, G.; Wang, A.; White, A. D.; Young, A.; Yu, R.; Aspuru-Guzik, A.
2022. Patterns, 3 (10), Art.-Nr.: 100588. doi:10.1016/j.patter.2022.100588
On scientific understanding with artificial intelligence
Krenn, M.; Pollice, R.; Guo, S. Y.; Aldeghi, M.; Cervera-Lierta, A.; Friederich, P.; dos Passos Gomes, G.; Häse, F.; Jinich, A.; Nigam, A.; Yao, Z.; Aspuru-Guzik, A.
2022. Nature Reviews Physics, 4, 761–769. doi:10.1038/s42254-022-00518-3
Synthesis and Characterization of High‐Entropy CrMoNbTaVW Thin Films Using High‐Throughput Methods
Schweidler, S.; Schopmans, H.; Reiser, P.; Boltynjuk, E.; Olaya, J. J.; Singaraju, S. A.; Fischer, F.; Hahn, H.; Friederich, P.; Velasco, L.
2022. Advanced Engineering Materials, 25 (2), Art.Nr. 2200870. doi:10.1002/adem.202200870
Analytical Model of CVD Growth of Graphene on Cu(111) Surface
Popov, I.; Bügel, P.; Kozlowska, M.; Fink, K.; Studt, F.; Sharapa, D. I.
2022. Nanomaterials, 12 (17), Art.Nr. 2963. doi:10.3390/nano12172963
Resolving the Role of Configurational Entropy in Improving Cycling Performance of Multicomponent Hexacyanoferrate Cathodes for Sodium‐Ion Batteries
Ma, Y.; Hu, Y.; Pramudya, Y.; Diemant, T.; Wang, Q.; Goonetilleke, D.; Tang, Y.; Zhou, B.; Hahn, H.; Wenzel, W.; Fichtner, M.; Ma, Y.; Breitung, B.; Brezesinski, T.
2022. Advanced Functional Materials, 32 (34), Art.Nr. 2202372. doi:10.1002/adfm.202202372
SimStack: An Intuitive Workflow Framework
Rêgo, C. R. C.; Schaarschmidt, J.; Schlöder, T.; Penaloza-Amion, M.; Bag, S.; Neumann, T.; Strunk, T.; Wenzel, W.
2022. Frontiers in Materials, 9 (4), Art.-Nr.: 877597. doi:10.3389/fmats.2022.877597
MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning**
Luo, Y.; Bag, S.; Zaremba, O.; Cierpka, A.; Andreo, J.; Wuttke, S.; Friederich, P.; Tsotsalas, M.
2022. Angewandte Chemie International Edition, 61 (19), e202200242. doi:10.1002/anie.202200242
Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks
Mostaghimi, M.; Rêgo, C. R. C.; Haldar, R.; Wöll, C.; Wenzel, W.; Kozlowska, M.
2022. Frontiers in Materials, 9, Art.-Nr.: 840644. doi:10.3389/fmats.2022.840644
Local Electronic Charge Transfer in the Helical Induction of Cis-Transoid Poly(4-carboxyphenyl)acetylene by Chiral Amines
Penaloza-Amion, M.; Rêgo, C. R. C.; Wenzel, W.
2022. Journal of Chemical Information and Modeling, 62 (3), 544–552. doi:10.1021/acs.jcim.1c01347
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)
Inanlou, S.; Cortés-Mejía, R.; Özdemir, A. D.; Höfener, S.; Klopper, W.; Wenzel, W.; Xie, W.; Elstner, M.
2022. Physical chemistry, chemical physics, 24 (7), 4576–4587. doi:10.1039/D1CP04293A
A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+
Amici, J.; Asinari, P.; Ayerbe, E.; Barboux, P.; Bayle-Guillemaud, P.; Behm, R. J.; Berecibar, M.; Berg, E.; Bhowmik, A.; Bodoardo, S.; Castelli, I. E.; Cekic-Laskovic, I.; Christensen, R.; Clark, S.; Diehm, R.; Dominko, R.; Fichtner, M.; Franco, A. A.; Grimaud, A.; Guillet, N.; Hahlin, M.; Hartmann, S.; Heiries, V.; Hermansson, K.; Heuer, A.; Jana, S.; Jabbour, L.; Kallo, J.; Latz, A.; Lorrmann, H.; Løvvik, O. M.; Lyonnard, S.; Meeus, M.; Paillard, E.; Perraud, S.; Placke, T.; Punckt, C.; Raccurt, O.; Ruhland, J.; Sheridan, E.; Stein, H.; Tarascon, J.-M.; Trapp, V.; Vegge, T.; Weil, M.; Wenzel, W.; Winter, M.; Wolf, A.; Edström, K.
2022. Advanced Energy Materials, 12 (17), Art.-Nr.: 2102785. doi:10.1002/aenm.202102785
Systematic kMC Study of Doped Hole Injection Layers in Organic Electronics
Özdemir, A. D.; Kaiser, S.; Neumann, T.; Symalla, F.; Wenzel, W.
2022. Frontiers in Chemistry, 9, Art.Nr. 809415. doi:10.3389/fchem.2021.809415
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
Schaarschmidt, J.; Yuan, J.; Strunk, T.; Kondov, I.; Huber, S. P.; Pizzi, G.; Kahle, L.; Bölle, F. T.; Castelli, I. E.; Vegge, T.; Hanke, F.; Hickel, T.; Neugebauer, J.; Rêgo, C. R. C.; Wenzel, W.
2022. Advanced Energy Materials, 12 (17), Art.-Nr.: 2102638. doi:10.1002/aenm.202102638
Modelling peptide adsorption energies on gold surfaces with an effective implicit solvent and surface model
Suyetin, M.; Bag, S.; Anand, P.; Borkowska-Panek, M.; Gußmann, F.; Brieg, M.; Fink, K.; Wenzel, W.
2022. Journal of colloid and interface science, 605, 493–499. doi:10.1016/j.jcis.2021.07.090
Neural message passing on high order paths
Flam-Shepherd, D.; Wu, T. C.; Friederich, P.; Aspuru-Guzik, A.
2021. Machine learning: science and technology, 2 (4), Article no: 045009. doi:10.1088/2632-2153/abf5b8
Contact spacing controls the on-current for all-carbon field effect transistors
Özdemir, A. D.; Barua, P.; Pyatkov, F.; Hennrich, F.; Chen, Y.; Wenzel, W.; Krupke, R.; Fediai, A.
2021. Communications Physics, 4 (1), Art.-Nr.: 246. doi:10.1038/s42005-021-00747-5
Data Management Plans: the Importance of Data Management in the BIG‐MAP Project[]**
Castelli, I. E.; Arismendi-Arrieta, D. J.; Bhowmik, A.; Cekic-Laskovic, I.; Clark, S.; Dominko, R.; Flores, E.; Flowers, J.; Ulvskov Frederiksen, K.; Friis, J.; Grimaud, A.; Hansen, K. V.; Hardwick, L. J.; Hermansson, K.; Königer, L.; Lauritzen, H.; Le Cras, F.; Li, H.; Lyonnard, S.; Lorrmann, H.; Marzari, N.; Niedzicki, L.; Pizzi, G.; Rahmanian, F.; Stein, H.; Uhrin, M.; Wenzel, W.; Winter, M.; Wölke, C.; Vegge, T.
2021. Batteries & supercaps, 4 (12), 1803–1812. doi:10.1002/batt.202100117
Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies
Bag, S.; Konrad, M.; Schlöder, T.; Friederich, P.; Wenzel, W.
2021. Journal of chemical theory and computation, 17 (11), 7195–7202. doi:10.1021/acs.jctc.1c00506
Phase–Property Diagrams for Multicomponent Oxide Systems toward Materials Libraries
Velasco, L.; Castillo, J. S.; Kante, M. V.; Olaya, J. J.; Friederich, P.; Hahn, H.
2021. Advanced Materials, 33 (43), Art. Nr.: 2102301. doi:10.1002/adma.202102301
Sensing Molecules with Metal–Organic Framework Functionalized Graphene Transistors
Kumar, S.; Pramudya, Y.; Müller, K.; Chandresh, A.; Dehm, S.; Heidrich, S.; Fediai, A.; Parmar, D.; Perera, D.; Rommel, M.; Heinke, L.; Wenzel, W.; Wöll, C.; Krupke, R.
2021. Advanced Materials, 33 (43), Art.Nr. 2103316. doi:10.1002/adma.202103316
De Novo Simulation of Charge Transport through Organic Single-Carrier Devices
Kaiser, S.; Kotadiya, N. B.; Rohloff, R.; Fediai, A.; Symalla, F.; Neumann, T.; Wetzelaer, G.-J. A. H.; Blom, P. W. M.; Wenzel, W.
2021. Journal of chemical theory and computation, 17 (10), 6416–6422. doi:10.1021/acs.jctc.1c00584
Insights on Alanine and Arginine Binding to Silica with Atomic Resolution
Rauwolf, S.; Bag, S.; Rouqueiro, R.; Schwaminger, S. P.; Dias-Cabral, A. C.; Berensmeier, S.; Wenzel, W.
2021. The journal of physical chemistry letters, 12 (38), 9384–9390. doi:10.1021/acs.jpclett.1c02398
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)]
Basher, A. H.; Krstić, M.; Fink, K.; Ito, T.; Karahashi, K.; Wenzel, W.; Hamaguchi, S.
2021. Journal of vacuum science & technology / A, 39 (5), Art.-Nr.: 057001. doi:10.1116/6.0001319
CONI-Net: Machine Learning of Separable Intermolecular Force Fields
Konrad, M.; Wenzel, W.
2021. Journal of chemical theory and computation, 17 (8), 4996–5006. doi:10.1021/acs.jctc.1c00328
Computing Charging and Polarization Energies of Small Organic Molecules Embedded into Amorphous Materials with Quantum Accuracy
Armleder, J.; Strunk, T.; Symalla, F.; Friederich, P.; Enrique Olivares Peña, J.; Neumann, T.; Wenzel, W.; Fediai, A.
2021. Journal of chemical theory and computation, 17 (6), 3727–3738. doi:10.1021/acs.jctc.1c00036
Structural and Dynamic Insights into the Conduction of Lithium-Ionic-Liquid Mixtures in Nanoporous Metal-Organic Frameworks as Solid-State Electrolytes
Vazquez, M.; Liu, M.; Zhang, Z.; Chandresh, A.; Kanj, A. B.; Wenzel, W.; Heinke, L.
2021. ACS Applied Materials and Interfaces, 13 (18), 21166–21174. doi:10.1021/acsami.1c00366
22‐3: Tuning ETL Mobility by Disorder Passivation
Kaiser, S.; Symalla, F.; Wehl, D.; Neumann, T.; Wenzel, W.
2021. Digest of technical papers, 52 (1), 270–273. doi:10.1002/sdtp.14666
Adsorption of organic molecules on carbon surfaces: Experimental data and molecular dynamics simulation considering multiple protonation states
Wagner, R.; Bag, S.; Trunzer, T.; Fraga-García, P.; Wenzel, W.; Berensmeier, S.; Franzreb, M.
2021. Journal of colloid and interface science, 589, 424–437. doi:10.1016/j.jcis.2020.12.107
Channel Geometry Scaling Effect in Printed Inorganic Electrolyte-Gated Transistors
Rasheed, F.; Rommel, M.; Marques, G. C.; Wenzel, W.; Tahoori, M. B.; Aghassi-Hagmann, J.
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High-throughput screening of multifunctional nanocoatings based on combinations of polyphenols and catecholamines
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Coronene derivatives for transparent organic photovoltaics through inverse materials design
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Room-temperature spin nutations in a magnetically condensed phase of [Y(pc)
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De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors
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Tough, Transparent, 3D printable and Self‐healing Polyethylene Glycol‐Gel (PEGgel)
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Fluorescent Nanozeolite Receptors for the Highly Selective and Sensitive Detection of Neurotransmitters in Water and Biofluids
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Graph neural networks in TensorFlow-Keras with RaggedTensor representation (kgcnn)
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Mechanistic illustration: How newly‐formed blood vessels stopped by the mineral blocks of bone substitutes can be avoided by using innovative combined therapeutics
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Avoiding the Center-Symmetry Trap: Programmed Assembly of Dipolar Precursors into Porous, Crystalline Molecular Thin Films
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An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action
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DNA Binding to the Silica: Cooperative Adsorption in Action
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Machine-learned potentials for next-generation matter simulations
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2021. Nature Materials, 20 (6), 750–761. doi:10.1038/s41563-020-0777-6
A coarse-grained xDLVO model for colloidal protein–protein interactions
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Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning
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Structural design of pyrene-functionalized TEMPO-containing polymers for enhanced electrochemical storage performance
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Scientific intuition inspired by machine learning-generated hypotheses
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Monte-Carlo Simulations of Soft Matter Using SIMONA: A Review of Recent Applications
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A molecular computing approach to solving optimization problems via programmable microdroplet arrays
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Enantiomeric Separation of Semiconducting Single-Walled Carbon Nanotubes by Acid Cleavable Chiral Polyfluorene
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Ionic liquid gating of single-walled carbon nanotube devices with ultra-short channel length down to 10 nm
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Adsorption of sulfur mustard on clean and water-saturated ZnO(100): Structural diversity from first-principles calculations
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Tuning Optical Properties by Controlled Aggregation: Electroluminescence Assisted by Thermally‐Activated Delayed Fluorescence from Thin Films of Crystalline Chromophores
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Designing and understanding light-harvesting devices with machine learning
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Crystalline assembly of perylene in metal–organic framework thin film: J-aggregate or excimer? Insight into the electronic structure
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Buffer Influence on the Amino Acid Silica Interaction
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An overview of data‐driven HADDOCK strategies in CAPRI rounds 38-45
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Conductive Metal–Organic Framework Thin Film Hybrids by Electropolymerization of Monosubstituted Acetylenes
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NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany
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From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning
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Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials
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Encapsulation of Au Clusters within Surface-Supported Metal-Organic Frameworks for Catalytic Reduction of 4-Nitrophenol
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The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study
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Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation
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Optical and Electrical Measurements Reveal the Orientation Mechanism of Homoleptic Iridium-Carbene Complexes
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Halogenated Terephthalic Acid "Antenna Effects" in Lanthanide-SURMOF Thin Films
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The Interplay of Conformation and Electronic Structure in Metal Organic Frameworks
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Machine learning dihydrogen activation in the chemical space surrounding Vaska’s complex
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Tacticity dependence of single chain polymer folding
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Disorder-driven doping activation in organic semiconductors
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Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene
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The effects of somatic mutations on EGFR interaction with anti-EGFR monoclonal antibodies: Implication for acquired resistance
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Disorder compensation controls doping efficiency in organic semiconductors
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A de novo strategy for predictive crystal engineering to tune excitonic coupling
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Light-Switchable One-Dimensional Photonic Crystals Based on MOFs with Photomodulatable Refractive Index
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On the macrocyclization selectivity of meta-substituted diamines and dialdehydes: towards macrocycles with tunable functional peripheries
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New olefin metathesis catalyst bearing N-mesitylimidazole and nitrate ligands – Synthesis, activity, and performance in aqueous media
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Trends in therapeutic antibody affinity maturation: From in-vitro towards next-generation sequencing approaches
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Photoconductivity in Metal–Organic Framework (MOF) Thin Films
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2019. Angewandte Chemie / International edition, 58 (28), 9590–9595. doi:10.1002/anie.201904475
Boosting OLED Performance with Ab-initio Modeling of Roll-off and Quenching Processes
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Materials Research in the Information Age
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Toward Design of Novel Materials for Organic Electronics
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Production and Characterization of a New Variant of an Anti-Tnfα Antibody with Improved Affinity and Potency
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Bunching and Immobilization of Ionic Liquids in Nanoporous Metal–Organic Framework
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The transient production of anti-TNF-α antibody Adalimumab and a comparison of its characterization to the biosimilar Cinorra
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Design rules for high mobility xanthene-based hole transport materials
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Nanocrystalline graphene at high temperatures: Insight into nanoscale processes
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Rational design of iron oxide binding peptide tags
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Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
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Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles
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Effect of Geometrical Structure, Drying, and Synthetic Method on Aminated Chitosan-Coated Magnetic Nanoparticles Utility for HSA Effective Immobilization
Ziegler-Borowska, M.; Mylkie, K.; Kozlowska, M.; Nowak, P.; Chelminiak-Dudkiewicz, D.; Kozakiewicz, A.; Ilnicka, A.; Kaczmarek-Kedziera, A.
2019. Molecules, 24 (10), Art.Nr. 1925. doi:10.3390/molecules24101925
Identification of the A293 (AVE1231) Binding Site in the Cardiac Two-Pore-Domain Potassium Channel TASK-1: a Common Low Affinity Antiarrhythmic Drug Binding Site
Wiedmann, F.; Kiper, A. K.; Bedoya, M.; Ratte, A.; Rinné, S.; Kraft, M.; Waibel, M.; Anad, P.; Wenzel, W.; González, W.; Katus, H. A.; Decher, N.; Schmidt, C.
2019. Cellular physiology and biochemistry, 52 (5), 1223–1235. doi:10.33594/000000083
Highly Efficient One-Dimensional Triplet Exciton Transport in a Palladium-Porphyrin-Based Surface-Anchored Metal-Organic Framework
Adams, M.; Kozlowska, M.; Baroni, N.; Oldenburg, M.; Ma, R.; Busko, D.; Turshatov, A.; Emandi, G.; Senge, M. O.; Haldar, R.; Wöll, C.; Nienhaus, G. U.; Richards, B. S.; Howard, I. A.
2019. ACS applied materials & interfaces, 11 (17), 15688–15697. doi:10.1021/acsami.9b03079
Host dependence of the electron affinity of molecular dopants
Li, J.; Duchemin, I.; Roscioni, O. M.; Friederich, P.; Anderson, M.; Da Como, E.; Kociok-Köhn, G.; Wenzel, W.; Zannoni, C.; Beljonne, D.; Blase, X.; D’Avino, G.
2019. Materials Horizons, 6 (1), 107–114. doi:10.1039/c8mh00921j
Lichtinduziertes Schalten der Leitfähigkeit von MOFs mit eingelagertem Spiropyran
Garg, S.; Schwartz, H.; Kozlowska, M.; Kanj, A. B.; Müller, K.; Wenzel, W.; Ruschewitz, U.; Heinke, L.
2019. Angewandte Chemie, 131 (4), 1205–1210. doi:10.1002/ange.201811458
Conductance Photoswitching of Metal-Organic Frameworks with Embedded Spiropyran
Garg, S.; Schwartz, H.; Kozlowska, M.; Kanj, A. B.; Müller, K.; Wenzel, W.; Ruschewitz, U.; Heinke, L.
2019. Angewandte Chemie / International edition, 58 (4), 1193–1197. doi:10.1002/anie.201811458
Machine learning of correlated dihedral potentials for atomistic molecular force fields
Friederich, P.; Konrad, M.; Strunk, T.; Wenzel, W.
2018. Scientific reports, 8 (1), Art.Nr. 2559. doi:10.1038/s41598-018-21070-0
Anisotropic energy transfer in crystalline chromophore assemblies
Haldar, R.; Jakoby, M.; Mazel, A.; Zhang, Q.; Welle, A.; Mohamed, T.; Krolla, P.; Wenzel, W.; Diring, S.; Odobel, F.; Richards, B. S.; Howard, I. A.; Wöll, C.
2018. Nature Communications, 9 (1), Art.Nr. 4332. doi:10.1038/s41467-018-06829-3
Meltdown! Local Heating by Decaying Excited Host Positive Polarons Triggers Aggregation Quenching in Blue PhOLEDs
Setzer, T.; Friederich, P.; Meded, V.; Wenzel, W.; Lennartz, C.; Dreuw, A.
2018. ChemPhysChem, 19 (21), 2961–2966. doi:10.1002/cphc.201800250
Continuous-time random-walk approach to supercooled liquids: Self-part of the van Hove function and related quantities
Helfferich, J.; Brisch, J.; Meyer, H.; Benzerara, O.; Ziebert, F.; Farago, J.; Baschnagel, J.
2018. The European physical journal / E, 41 (6), Art.Nr. 71. doi:10.1140/epje/i2018-11680-1
26-4: Computer-Aided Optimization of Multilayer OLED Devices
Symalla, F.; Friederich, P.; Kaiser, S.; Strunk, T.; Neumann, T.; Wenzel, W.
2018. Digest of technical papers, 49 (1), 340–342. doi:10.1002/sdtp.12556
Switching the Proton Conduction in Nanoporous, Crystalline Materials by Light
Müller, K.; Helfferich, J.; Zhao, F.; Verma, R.; Kanj, A. B.; Meded, V.; Bléger, D.; Wenzel, W.; Heinke, L.
2018. Advanced materials, 30 (8), Art.Nr. 1706551. doi:10.1002/adma.201706551
Experimental characterization and simulation of amino acid and peptide interactions with inorganic materials
Schwaminger, S.; Blank-Shim, S. A.; Borkowska-Panek, M.; Anand, P.; Fraga-García, P.; Fink, K.; Wenzel, W.; Berensmeier, S.
2018. Engineering in life sciences, 18 (2), 84–100. doi:10.1002/elsc.201700019
SSAGES : Software Suite for Advanced General Ensemble Simulations
Sidky, H.; Colón, Y. J.; Helfferich, J.; Sikora, B. J.; Bezik, C.; Chu, W.; Giberti, F.; Guo, A. Z.; Jiang, X.; Lequieu, J.; Li, J.; Moller, J.; Quevillon, M. J.; Rahimi, M.; Ramezani-Dakhel, H.; Rathee, V. S.; Reid, D. R.; Sevgen, E.; Thapar, V.; Webb, M. A.; Whitmer, J. K.; Pablo, J. J. de
2018. The journal of chemical physics, 148 (4), Art.Nr. 044104. doi:10.1063/1.5008853
Built-In Potentials Induced by Molecular Order in Amorphous Organic Thin Films
Friederich, P.; Rodin, V.; Wrochem, F. von; Wenzel, W.
2018. ACS applied materials & interfaces, 10 (2), 1881–1887. doi:10.1021/acsami.7b11762
Moiré edge states in twisted graphene nanoribbons
Fleischmann, M.; Gupta, R.; Weckbecker, D.; Landgraf, W.; Pankratov, O.; Meded, V.; Shallcross, S.
2018. Physical review / B, 97 (20), Art.-Nr.: 205128. doi:10.1103/PhysRevB.97.205128
Anomalous diffusion of water molecules at grain boundaries in ice I
Moreira, P. A. F. P.; Veiga, R. G. de A.; Ribeiro, I. de A.; Freitas, R.; Helfferich, J.; Koning, M. de
2018. Physical chemistry, chemical physics, 20 (20), 13944–13951. doi:10.1039/c8cp00933c
Enhanced etching of tin-doped indium oxide due to surface modification by hydrogen ion injection
Li, H.; Karahashi, K.; Friederich, P.; Fink, K.; Fukasawa, M.; Hirata, A.; Nagahata, K.; Tatsumi, T.; Wenzel, W.; Hamaguchi, S.
2018. Japanese journal of applied physics, 57 (6), Art.Nr. 06JC05. doi:10.7567/JJAP.57.06JC05
Full quantum treatment of charge dynamics in amorphous molecular semiconductors
Vries, X. de; Friederich, P.; Wenzel, W.; Coehoorn, R.; Bobbert, P. A.
2018. Physical review / B, 97 (7), Art.Nr. 075203. doi:10.1103/PhysRevB.97.075203
Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility
Friederich, P.; Gómez, V.; Sprau, C.; Meded, V.; Strunk, T.; Jenne, M.; Magri, A.; Symalla, F.; Colsmann, A.; Ruben, M.; Wenzel, W.
2017. Advanced materials, 29 (43), Art.Nr. 1703505. doi:10.1002/adma.201703505
Molecular origin of the anisotropic dye orientation in emissive layers of organic light emitting diodes
Friederich, P.; Coehoorn, R.; Wenzel, W.
2017. Chemistry of materials, 29 (21), 9528–9535. doi:10.1021/acs.chemmater.7b03742
Binding patterns of homo-peptides on bare magnetic nanoparticles: insights into environmental dependence
Blank-Shim, S. A.; Schwaminger, S. P.; Borkowska-Panek, M.; Anand, P.; Yamin, P.; Fraga-García, P.; Fink, K.; Wenzel, W.; Berensmeier, S.
2017. Scientific reports, 7 (1), 14047. doi:10.1038/s41598-017-13928-6
Charge Transfer-Induced Lattice Collapse in Ni-Rich NCM Cathode Materials during Delithiation
Kondrakov, A. O.; Geßwein, H.; Galdina, K.; De Biasi, L.; Meded, V.; Filatova, E. O.; Schumacher, G.; Wenzel, W.; Hartmann, P.; Brezesinski, T.; Janek, J.
2017. The journal of physical chemistry <Washington, DC> / C, 121 (44), 24381–24388. doi:10.1021/acs.jpcc.7b06598
Structural origins of the cohesive energy in metal-terpyridine oligomer thin-films
Meded, V.; Knorr, N.; Neumann, T.; Nelles, G.; Wenzel, W.; Wrochem, F. von
2017. Physical chemistry, chemical physics, 19 (41), 27952–27959. doi:10.1039/C7CP05488B
In Situ Electron Driven Carbon Nanopillar-Fullerene Transformation through Cr Atom Mediation
Zhao, L.; Ta, H. Q.; Dianat, A.; Soni, A.; Fediai, A.; Yin, W.; Gemming, T.; Trzebicka, B.; Cuniberti, G.; Liu, Z.; Bachmatiuk, A.; Rummeli, M. H.
2017. Nano letters, 17 (8), 4725–4732. doi:10.1021/acs.nanolett.7b01406
Sub-50 nm Channel Vertical Field-Effect Transistors using Conventional Ink-Jet Printing
Baby, T. T.; Rommel, M.; Seggern, F. von; Friederich, P.; Reitz, C.; Dehm, S.; Kübel, C.; Wenzel, W.; Hahn, H.; Dasgupta, S.
2017. Advanced materials, 29 (4), Art.Nr. 1603858. doi:10.1002/adma.201603858
Anti-inflammatory effect of active nanofibrous polymeric membrane bearing nanocontainers of atorvastatin complexes
Schwinté, P.; Mariotte, A.; Anand, P.; Keller, L.; Idoux-Gillet, Y.; Huck, O.; Fioretti, F.; Tenenbaum, H.; Georgel, P.; Wenzel, W.; Irusta, S.; Benkirane-Jessel, N.
2017. Nanomedicine, 12 (23), 2651–2674. doi:10.2217/nnm-2017-0198
Polarization-Sensitive Single-Wall Carbon Nanotubes All-in-One Photodetecting and Emitting Device Working at 1.55 μm
Balestrieri, M.; Keita, A.-S.; Duran-Valdeiglesias, E.; Alonso-Ramos, C.; Zhang, W.; Le Roux, X.; Cassan, E.; Vivien, L.; Bezugly, V.; Fediai, A.; Derycke, V.; Filoramo, A.
2017. Advanced functional materials, 27 (38), Art.Nr. 1702341. doi:10.1002/adfm.201702341
Effects of energy correlations and superexchange on charge transport and exciton formation in amorphous molecular semiconductors: An ab initio study
Massé, A.; Friederich, P.; Symalla, F.; Liu, F.; Meded, V.; Coehoorn, R.; Wenzel, W.; Bobbert, P. A.
2017. Physical review / B, 95 (11), Art. Nr.: 115204. doi:10.1103/PhysRevB.95.115204
Effects of hydrogen ion irradiation on zinc oxide etching
Li, H.; Karahashi, K.; Friederich, P.; Fink, K.; Fukasawa, M.; Hirata, A.; Nagahata, K.; Tatsumi, T.; Wenzel, W.; Hamaguchi, S.
2017. Journal of vacuum science & technology / A, 35 (5), Art.Nr. 05C303. doi:10.1116/1.4982715
p-Doping of polystyrene polymers with attached functional side-groups from solution
Schneider, T.; Limberg, F.; Yao, K.; Armin, A.; Jürgensen, N.; Czolk, J.; Ebenhoch, B.; Friederich, P.; Wenzel, W.; Behrends, J.; Krüger, H.; Colsmann, A.
2017. Journal of materials chemistry / C, 5 (3), 770–776. doi:10.1039/c6tc02346k
Generalized Born Implicit Solvent Models for Small Molecule Hydration Free Energies
Brieg, M.; Setzler, J.; Albert, S.; Wenzel, W.
2017. Physical chemistry, chemical physics, 19, 1677–1685. doi:10.1039/C6CP07347F
Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors
Friederich, P.; Meded, V.; Poschlad, A.; Neumann, T.; Rodin, V.; Stehr, V.; Symalla, F.; Danilov, D.; Lüdemann, G.; Fink, R. F.; Kondov, I.; Wrochem, F. von; Wenzel, W.
2016. Advanced functional materials, 26 (31), 5757–5763. doi:10.1002/adfm.201601807
Superexchange Charge Transport in Loaded Metal Organic Frameworks
Neumann, T.; Liu, J.; Wächter, T.; Friederich, P.; Symalla, F.; Welle, A.; Mugnaini, V.; Meded, V.; Zharnikov, M.; Wöll, C.; Wenzel, W.
2016. ACS nano, 10 (7), 7085–7093. doi:10.1021/acsnano.6b03226
Ligand-lipid and ligand-core affinity control the interaction of gold nanoparticles with artificial lipid bilayers and cell membranes
Broda, J.; Setzler, J.; Leifert, A.; Steitz, J.; Benz, R.; Simon, U.; Wenzel, W.
2016. Nanomedicine / Nanotechnology, biology and medicine, 12 (5), 1409–1419. doi:10.1016/j.nano.2015.12.384
Mechanisms of Nanoglass Ultrastability
Danilov, D.; Hahn, H.; Gleiter, H.; Wenzel, W.
2016. ACS Nano, 10 (3), 3241–3247. doi:10.1021/acsnano.5b05897
Influence of Meso and Nanoscale Structure on the Properties of Highly Efficient Small Molecule Solar Cells
Moench, T.; Friederich, P.; Holzmueller, F.; Rutkowski, B.; Benduhn, J.; Strunk, T.; Koerner, C.; Vandewal, K.; Czyrska-Filemonowicz, A.; Wenzel, W.; Leo, K.
2016. Advanced energy materials, 6 (4), Art.-Nr. 1501280. doi:10.1002/aenm.201501280
Steric Clash in the SET Domain of Histone Methyltransferase NSD1 as a Cause of Sotos Syndrome and Its Genetic Heterogeneity in a Brazilian Cohort
Ha, K.; Anand, P.; Lee, J.; Jones, J.; Kim, C.; Bertola, D.; Labonne, J.; Layman, L.; Wenzel, W.; Kim, H.-G.
2016. Genes, 7 (11), Art. Nr.: 96. doi:10.3390/genes7110096
Charge Transport by Superexchange in Molecular Host-Guest Systems
Symalla, F.; Friederich, P.; Massé, A.; Meded, V.; Coehoorn, R.; Bobbert, P.; Wenzel, W.
2016. Physical review letters, 117 (27), Art. Nr.: 276803. doi:10.1103/PhysRevLett.117.276803
Ab initio modeling of steady-state and time-dependent charge transport in hole-only α-NPD devices
Liu, F.; Massé, A.; Friederich, P.; Symalla, F.; Nitsche, R.; Wenzel, W.; Coehoorn, R.; Bobbert, P. A.
2016. Applied physics letters, 109 (24), 243301/1–4. doi:10.1063/1.4971969
Concomitant partial exon skipping by a unique missense mutation of RPS6KA3 causes Coffin–Lowry syndrome
Labonne, J. D. J.; Chung, M. J.; Jones, J. R.; Anand, P.; Wenzel, W.; Iacoboni, D.; Layman, L. C.; Kim, H.-G.
2016. Gene, 575 (1), 42–47. doi:10.1016/j.gene.2015.08.032
Privileged Scaffolds in Medicinal Chemistry - A Computational Approach
Anand, P.; John, S.; Meliciani, I.; Schug, A.; Wenzel, W.
2016. Privileged Scaffolds in Medicinal Chemistry : Design, Synthesis, Evaluation. Ed.: S. Bräse, 16–63, Royal Society of Chemistry (RSC). doi:10.1039/9781782622246-00016
Ultrarobust Thin-Film Devices from Self-Assembled Metal-Terpyridine Oligomers
Karipidou, Z.; Branchi, B.; Sarpasan, M.; Knorr, N.; Rodin, V.; Friederich, P.; Neumann, T.; Meded, V.; Rosselli, S.; Nelles, G.; Wenzel, W.; Rampi, M. A.; Wrochem, F. von
2016. Advanced materials, 28 (18), 3473–3480. doi:10.1002/adma.201504847
Multiscale simulation of organic electronics via smart scheduling of quantum mechanics computations
Friederich, P.; Strunk, T.; Wenzel, W.; Kondov, I.
2016. Procedia Computer Science, 80, 1244–1254. doi:10.1016/j.procs.2016.05.495
Ab initio charge-carrier mobility model for amorphous molecular semiconductors
Massé, A.; Friederich, P.; Symalla, F.; Liu, F.; Nitsche, R.; Coehoorn, R.; Wenzel, W.; Bobbert, P. A.
2016. Physical Review B - Condensed Matter and Materials Physics, 93 (19), 195209/1–9. doi:10.1103/PhysRevB.93.195209
Molecular and Electronic Structure of the Cluster [Au₈(PPh₃)₈](NO₃)₂
Gutrath, B. S.; Schiefer, F.; Homberger, M.; Englert, U.; Åžerb, M.-D.; Bettray, W.; Beljakov, I.; Meded, V.; Wenzel, W.; Simon, U.
2016. European Journal of Inorganic Chemistry, 2016 (7), 975–981. doi:10.1002/ejic.201501334
Bi₂O₃ nanoparticles encapsulated in surface mounted metal-organic framework thin films
Guo, W.; Chen, Z.; Yang, C.; Neumann, T.; Kübel, C.; Wenzel, W.; Welle, A.; Pfleging, W.; Shekhah, O.; Wöll, C.; Redel, E.
2016. Nanoscale, 8 (12), 6468–6472. doi:10.1039/c6nr00532b
Chiral Porous Metacrystals: Employing Liquid-Phase Epitaxy to Assemble Enantiopure Metal-Organic Nanoclusters into Molecular Framework Pores
Gu, Z.-G.; Fu, H.; Neumann, T.; Xu, Z.-X.; Fu, W.-Q.; Wenzel, W.; Zhang, L.; Zhang, J.; Wöll, C.
2016. ACS nano, 10 (1), 977–983. doi:10.1021/acsnano.5b06230
Designing molecular printboards: A photolithographic platform for recodable surfaces
Abt, D.; Schmidt, B. V. K. J.; Pop-Georgievski, O.; Quick, A. S.; Danilov, D.; Kostina, N. Y.; Bruns, M.; Wenzel, W.; Wegener, M.; Rodriguez-Emmenegger, C.; Barner-Kowollik, C.
2015. Chemistry - a European journal, 21 (38), 13186–13190. doi:10.1002/chem.201501707
Multiparticle moves in acceptance rate optimized Monte Carlo
Neumann, T.; Danilov, D.; Wenzel, W.
2015. Journal of computational chemistry, 36 (30), 2236–2245. doi:10.1002/jcc.24205
Experimental and theoretical study of phase separation in ZnPc:C₆₀ blends
Mönch, T.; Sherkar, T. S.; Koster, L. J. A.; Friederich, P.; Riede, M.; Formanek, P.; Koerner, C.; Vandewal, K.; Wenzel, W.; Leo, K.
2015. Organic electronics, 27, 183–191. doi:10.1016/j.orgel.2015.09.023
Experimental and theoretical investigations of the electronic band structure of metal-organic frameworks of HKUST-1 type
Gu, Z. G.; Heinke, L.; Wöll, C.; Neumann, T.; Wenzel, W.; Li, Q.; Fink, K.; Gordan, O. D.; Zahn, D. R. T.
2015. Applied physics letters, 107 (18), 183301/1–6. doi:10.1063/1.4934737
Generalized effective-medium model for the carrier mobility in amorphous organic semiconductors
Rodin, V.; Symalla, F.; Meded, V.; Friederich, P.; Danilov, D.; Poschlad, A.; Nelles, G.; Wrochem, F. von; Wenzel, W.
2015. Physical Review B, 91 (15), Article no: 155203. doi:10.1103/PhysRevB.91.155203
Toward fast and accurate evaluation of charge on-site energies and transfer integrals in supramolecular architectures using linear constrained density functional theory (CDFT)-based methods
Ratcliff, L. E.; Grisanti, L.; Genovese, L.; Deutsch, T.; Neumann, T.; Danilov, D.; Wenzel, W.; Beljonne, D.; Cornil, J.
2015. Journal of chemical theory and computation, 11, 2077–2086. doi:10.1021/acs.jctc.5b00057
QM/QM approach to model energy disorder in amorphous organic semiconductors
Friederich, P.; Meded, V.; Symalla, F.; Elstner, M.; Wenzel, W.
2015. Journal of chemical theory and computation, 11 (2), 560–567. doi:10.1021/ct501023n
Spin transition in arrays of gold nanoparticles and spin crossover molecules
Devid, E. J.; Martinho, P. N.; Kamalakar, M. V.; Salitros, I.; Prendergast, U.; Dayen, J. F.; Meded, V.; Lemma, T.; Gonzalez-Prieto, R.; Evers, F.; Keyes, T. E.; Ruben, M.; Doudin, B.; Molen, S. J. van der
2015. ACS nano, 9 (4), 4496–4507. doi:10.1021/acsnano.5b01103
Charge carrier mobility and electronic properties of Al(Op)₃: Impact of excimer formation
Magri, A.; Friederich, P.; Schäfer, B.; Fattori, V.; Sun, X.; Strunk, T.; Meded, V.; Hueso, L. E.; Wenzel, W.; Ruben, M.
2015. Beilstein journal of nanotechnology, 6 (1), 1107–1115. doi:10.3762/bjnano.6.112
Interfacial dominated ferromagnetism in nanograined ZnO : a μSr and DFT study
Tietze, T.; Audehm, P.; Chen, Y. C.; Schütz, G.; Straumal, B. B.; Protasova, S. G.; Mazilkin, A. A.; Straumal, P. B.; Prokscha, T.; Luetkens, H.; Salman, Z.; Suter, A.; Baretzky, B.; Fink, K.; Wenzel, W.; Danilov, D.; Goering, E.
2015. Scientific Reports, 5, 8871/1–6. doi:10.1038/srep08871
Band-gap engineering with a twist: Formation of intercalant superlattices in twisted graphene bilayers
Symalla, F.; Shallcross, S.; Beljakov, I.; Fink, K.; Wenzel, W.; Meded, V.
2015. Physical review / B, 91, 205412/1–7. doi:10.1103/PhysRevB.91.205412
Modelling of reversible single chain polymer self-assembly: from the polymer towards the protein limit
Danilov, D.; Barner-Kowollik, C.; Wenzel, W.
2015. Chemical communications, 51 (27), 6002–6005. doi:10.1039/C4CC10243F
Structure of the Membrane Anchor of Pestivirus Glycoprotein Erns, a Long Tilted Amphipathic Helix
Aberle, D.; Muhle-Goll, C.; Bürck, J.; Wolf, M.; Reißer, S.; Luy, B.; Wenzel, W.; Ulrich, A. S.; Meyers, G.
2014. PLoS pathogens, 10 (2), Art. Nr.: e1003973. doi:10.1371/journal.ppat.1003973
Highly Selective Dispersion of Single-Walled Carbon Nanotubes via Polymer Wrapping: A Combinatorial Study via Modular Conjugation
Gerstel, P.; Klumpp, S.; Hennrich, F.; Poschlad, A.; Meded, V.; Blasco, E.; Wenzel, W.; Kappes, M. M.; Barner-Kowollik, C.
2014. ACS macro letters, 3 (1), 10–15. doi:10.1021/mz400472q
Selective Dispersion of Large-Diameter Semiconducting Single-Walled Carbon Nanotubes with Pyridine-Containing Copolymers
Berton, N.; Lemasson, F.; Poschlad, A.; Meded, V.; Tristram, F.; Wenzel, W.; Hennrich, F.; Kappes, M. M.; Mayor, M.
2014. Small, 10 (2), 360–367. doi:10.1002/smll.201301295
Loading of ionic compounds into metal-organic frameworks: a joint theoretical and experimental study for the case of La³⁺
Guo, W.; Liu, J.; Weidler, P. G.; Liu, J.; Neumann, T.; Danilov, D.; Wenzel, W.; Feldmann, C.; Wöll, C.
2014. Physical Chemistry Chemical Physics, 16 (33), 17918–17923. doi:10.1039/C4CP02285H
SLIM: An Improved Generalized Born Implicit Membrane Model
Setzler, J.; Seith, C.; Brieg, M.; Wenzel, W.
2014. Journal of computational chemistry, 35, 2027–2039. doi:10.1002/jcc.23717
Cloning, functional characterization, and remodeling of K₂sub(P)3.1 (TASK-1) potassium channels in a porcine model of atrial fibrillation and heart failure
Schmidt, C.; Wiedmann, F.; Langer, C.; Tristram, F.; Anand, P.; Wenzel, W.; Lugenbiel, P.; Schweizer, P. A.; Katus, H. A.; Thomas, D.
2014. Heart rhythm, 11, 1798–1805. doi:10.1016/j.hrthm.2014.06.020
Cardiac expression and atrial fibrillation-associated remodeling of K₂sub(P)2.1 (TREK-1) K⁺ channels in a porcine model
Schmidt, C.; Wiedmann, F.; Tristram, F.; Anand, P.; Wenzel, W.; Lugenbiel, P.; Schweizer, P. A.; Katus, H. A.; Thomas, D.
2014. Life Sciences, 97, 107–115. doi:10.1016/j.lfs.2013.12.006
A fluorescence polarization assay for the exerimental validation of an in silico model of the chemokine CXCL8 binding to receptor-derived peptides
Girrbach, M.; Meliciani, I.; Waterkotte, B.; Berthold, S.; Oster, A.; Brurein, F.; Strunk, T.; Wadhwani, P.; Berensmeier, S.; Wenzel, W.; Schmitz, K.
2014. Physical chemistry, chemical physics, 16, 8036–8043. doi:10.1039/C3CP53850H
Ab initio treatment of disorder effects in amorphous organic materials: toward parameter free materials simulation
Friederich, P.; Symalla, F.; Meded, V.; Neumann, T.; Wenzel, W.
2014. Journal of chemical theory and computation, 10, 3720–3725. doi:10.1021/ct500418f
Spin-crossover and massive anisotropy switching of 5d transition metal atoms on graphene nanoflakes
Beljakov, I.; Meded, V.; Symalla, F.; Fink, K.; Shallcross, S.; Ruben, M.; Wenzel, W.
2014. Nano letters, 14, 3364–3368. doi:10.1021/nl500872c
Six Hydrophobins are involved in Hydrophobin Rodlet formation in Aspergillus nidulans and contribute to Hydrophobicity of the Spore Surface
Grünbacher, A.; Throm, T.; Seidel, C.; Gutt, B.; Röhrig, J.; Strunk, T.; Vincze, P.; Walheim, S.; Schimmel, T.; Wenzel, W.; Fischer, R.
2014. PLoS ONE, 9 (4), e94546. doi:10.1371/journal.pone.0094546
Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism
Walther, T. H.; Gottselig, C.; Grage, S. L.; Wolf, M.; Vargiu, A. V.; Klein, M. J.; Vollmer, S.; Prock, S.; Hartmann, M.; Afonin, S.; Stockwald, E.; Heinzmann, H.; Nolandt, O. V.; Wenzel, W.; Ruggerone, P.; Ulrich, A. S.
2013. Cell, 152 (1-2), 316–326. doi:10.1016/j.cell.2012.12.017
Catalytic subsurface etching of nanoscale channels in graphite
Lukas, M.; Meded, V.; Vijayaraghavan, A.; Song, L.; Ajayan, P. M.; Fink, K.; Wenzel, W.; Krupke, R.
2013. Nature Communications, 4, 1379. doi:10.1038/ncomms2399
Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom
Beljakov, I.; Meded, V.; Symalla, F.; Fink, K.; Shallcross, S.; Wenzel, W.
2013. Beilstein journal of nanotechnology, 4 (1), 441–445. doi:10.3762/bjnano.4.51
Calculation of the "absolute" free energy of a ß-hairpin in an all-atom force field
Klenin, K. V.; Wenzel, W.
2013. The journal of chemical physics, 139 (5), Art.Nr. 054102. doi:10.1063/1.4817195
Modeling disordered morphologies in organic semiconductors
Neumann, T.; Danilov, D.; Lennartz, C.; Wenzel, W.
2013. Journal of Computational Chemistry, 34, 2716–2725. doi:10.1002/jcc.23445
[Au₁₄(PPh₃)₈(NO₃)₄]: An example of a new class of Au(NO₃)-ligated superatom complexes
Gutrath, B. S.; Oppel, I. M.; Presly, O.; Beljakov, I.; Meded, V.; Wenzel, W.; Simon, U.
2013. Angewandte Chemie - International Edition, 52, 3529–2532. doi:10.1002/anie.201208681
Spin-dependent electronic structure of the Co/Al(OP)₃ interface
Müller, S.; Steil, S.; Droghetti, A.; Großmann, N.; Meded, V.; Magri, A.; Schäfer, B.; Fuhr, O.; Sanvito, S.; Ruben, M.; Cinchetti, M.; Aeschlimann, M.
2013. New Journal of Physics, 15, 113054/1–12. doi:10.1088/1367-2630/15/11/113054
Structure based design of protein linkers for zinc finger nuclease
Anand, P.; Schug, A.; Wenzel, W.
2013. FEBS Letters, 587, 3231–3235. doi:10.1016/j.febslet.2013.08.015
PowerBorn: A Barnes-Hut tree implementation for accurate and efficient born radii computation
Brieg, M.; Wenzel, W.
2013. Journal of Chemical Theory and Computation, 9, 1489–1498. doi:10.1021/ct300870s
Differential hERG ion channel activity of ultrasmall gold nanoparticles
Leifert, A.; Pan, Y.; Kinkeldey, A.; Schiefer, F.; Setzler, J.; Scheel, O.; Lichtenbeld, H.; Schmid, G.; Wenzel, W.; Jahnen-Dechent, W.; Simon, U.
2013. Proceedings of the National Academy of Sciences of the United States of America, 110, 8004–8009. doi:10.1073/pnas.1220143110
A Peptidic Unconjugated GRP78/BiP Ligand Modulates the Unfolded Protein Response and Induces Prostate Cancer Cell Death
Maddalo, D.; Neeb, A.; Jehle, K.; Schmitz, K.; Muhle-Goll, C.; Shatkina, L.; Walther, T. V.; Bruchmann, A.; Gopal, S. M.; Wenzel, W.; Ulrich, A. S.; Cato, A. C. B.
2012. PLoS one, 7 (10), Art.Nr. e45690. doi:10.1371/journal.pone.0045690
7-Alkyl-3-benzylcoumarins : A Versatile Scaffold for the Development of Potent and Selective Cannabinoid Receptor Agonists and Antagonists
Rempel, V.; Volz, N.; Hinz, S.; Karcz, T.; Meliciani, I.; Nieger, M.; Wenzel, W.; Bräse, S.; Müller, C. E.
2012. Journal of medicinal chemistry, 55 (18), 7967–7977. doi:10.1021/jm3008213
Engineering hydrophobin DewA to generate surfaces that enhance adhesion of human but not bacterial cells
Boeuf, S.; Throm, T.; Strunk, T.; Hoffmann, M.; Seebach, E.; Mühlberg, L.; Gotterbarm T.; Gutt, B.; Wenzel, W.; Fischer, R.; Richter, W.; Brocher, J.
2012. Acta biomaterialia, 8 (3), 1037–1047. doi:10.1016/j.actbio.2011.11.022
Memory effects in electrochemically gated metallic point contacts
Maul, R.; Xie, F.-Q.; Obermair, C.; Schön, G.; Schimmel, T.; Wenzel, W.
2012. Applied Physics Letters, 100 (20), 203511/1–5. doi:10.1063/1.4719207
Selective Coordination Bonding in Metallo-Supramolecular Systems on Surfaces
Langner, A.; Tait, S. L.; Lin, N.; Chandrasekar, R.; Meded, V.; Fink, K.; Ruben, M.; Kern, K.
2012. Angewandte Chemie / International edition, 51 (18), 4327–4331. doi:10.1002/anie.201108530
Modeling loop backbone flexibility in receptor-ligand docking simulations
Flick, J.; Tristram, F.; Wenzel, W.
2012. Journal of computational chemistry, 33, 2504–2515. doi:10.1002/jcc.23087
In silico discovery of a compound with nanometer affinity to antithrombin causing partial activation and increased heparin affinity
Navarro-Fernandez, J.; Perez-Sanchez, H.; Martinez-Martinez, I.; Meliciani, I.; Guerrero, J. A.; Vicente, V.; Corral, J.; Wenzel, W.
2012. Journal of medicinal chemistry, 55 (14), 6403–6412. doi:10.1021/jm300621j
Different interface orientations of pentacene and PTCDA induce different degrees of disorder
Poschlad, A.; Meded, V.; Maul, R.; Wenzel, W.
2012. Nanoscale research letters, 7, 248. doi:10.1186/1556-276X-7-248
SIMONA 1.0: An efficient and versatile framework for stochastic simulations of molecular and nanoscale systems
Strunk, T.; Wolf, M.; Brieg, M.; Klenin, K.; Biewer, A.; Tristram, F.; Ernst, M.; Kleine, P. J.; Heilmann, N.; Kondov, I.; Wenzel, W.
2012. Journal of computational chemistry, 33 (32), 2602–2613. doi:10.1002/jcc.23089
Peptide structure prediction using distributed volunteer computing networks
Strunk, T.; Wolf, M.; Wenzel, W.
2012. Journal of mathematical chemistry, 50, 421–428. doi:10.1007/s10910-011-9937-x
Mirror images as naturally competing conformations in protein folding
Noel, J. K.; Schug, A.; Verma, A.; Wenzel, W.; Garcia, A. E.; Onuchic, J. N.
2012. The journal of physical chemistry <Washington, DC> / B, 116, 6880–6888. doi:10.1021/jp212623d
Electrical control over the Fe(II) spin crossover in a single molecule : Theory and experiment
Meded, V.; Bagrets, A.; Fink, K.; Chandrasekar, R.; Ruben, M.; Evers, F.; Bernand-Mantel, A.; Seldenthuis, J. S.; Beukman, A.; Van der Zant, H. S. J.
2011. Physical review / B, 83 (24), Art.Nr. 245415. doi:10.1103/PhysRevB.83.245415
Selective dispersion of single walled carbon nanotubes with specific chiral indices by poly(N-decyl-2,7-carbazole)
Lemasson, F. A.; Strunk, T.; Gerstel, P.; Hennrich, F.; Lebedkin, S.; Barner-Kowollik, C.; Wenzel, W.; Kappes, M. M.; Mayor, M.
2011. Journal of the American Chemical Society, 133 (4), 652–655. doi:10.1021/ja105722u
A Combined Experimental and Simulation Approach to Develop Selective High-Affinity Small-Molecule Inhibitors of Cannabinoid Receptors CB1/CB2
Meliciani, I.; Volz, N.; Rempel, V.; Hinz, S.; Karcz, T.; Müller, C. E.; Bräse, S.; Wenzel, W.
2011. Biophysical Journal, 100 (3), 548a-549a. doi:10.1016/j.bpj.2010.12.3195
Branched DNA that forms a solid at 95⁰C
Singh, A.; Tolev, M.; Meng, M.; Klenin, K.; Plietzsch, O.; Schilling, C. I.; Muller, T.; Nieger, M.; Bräse, S.; Wenzel, W.; Richert, C.
2011. Angewandte Chemie / International edition, 50 (14), 3227–3231. doi:10.1002/anie.201006992
Structural model of the gas vesicle protein GvpA and analysis of GvpA mutants in vivo
Strunk, T.; Hamacher, K.; Hoffgaard, F.; Engelhardt, H.; Zillig, M. D.; Faist, K.; Wenzel, W.; Pfeifer, F.
2011. Molecular Microbiology, 81, 56–68. doi:10.1111/j.1365-2958.2011.07669.x
Thin deposits and patterning of room-temperature-switchable one-dimensional spin-crossover compounds
Cavallini, M.; Bergenti, I.; Milita, S.; Kengne, J. C.; Gentili, D.; Ruani, G.; Salitros, I.; Meded, V.; Ruben, M.
2011. Langmuir, 27, 4076–4081. doi:10.1021/la104901m
Receptor flexibility in small-molecule docking calculations
Kokh, D. B.; Wade, R. C.; Wenzel, W.
2011. Wiley Interdisciplinary Reviews: Computational Molecular Science, 1, 298–314. doi:10.1002/wcms.29
Loading of two related metal-organic frameworks (MOFs), [Cu₂(bdc)₂(dabco)] and [Cu₂(ndc)₂(dabco)], with ferrocene
Heck, R.; Shekhah, O.; Zybaylo, O.; Weidler, P. G.; Friedrich, F.; Maul, R.; Wenzel, W.; Wöll, C.
2011. Polymers, 3, 1565–1574. doi:10.3390/polym3031565
Post-synthetic modification of epitaxially grown, highly oriented functionalized MOF thin films
Shekhah, O.; Arslan, H. K.; Chen, K.; Schmittel, M.; Maul, R.; Wenzel, W.; Wöll, C.
2011. Chemical communications, 47, 11210–11212. doi:10.1039/C1CC12543E
Derivatives of molecular surface area and volume: simple and exact analytical formulas
Klenin, K. V.; Tristram, F.; Strunk, T.; Wenzel, W.
2011. Journal of computational chemistry, 32, 2647–2653. doi:10.1002/jcc.21844
Nasal embryonic LHRH factor (NELF) mutations in patients with normosmic hypogonadotropic hypogonadism and Kallmann syndrome
Xu, N.; Kim, H. G.; Bhagavath, B.; Cho, S. G.; Lee, J. H.; Ha, K.; Meliciani, I.; Wenzel, W.; Podolsky, R. H.; Chorich, L. P.; Stackhouse, K. A.; Grove, A. M. H.; Odom, L. N.; Ozata, M.; Blick, D. P.; Sherins, R. J.; Kim, S. H.; Cameron, R. S.; Layman, L. C.
2011. Fertility and sterility, 95, 1613–1620.e7. doi:10.1016/j.fertnstert.2011.01.010
Modelling proteins: Conformational sampling and reconstruction of folding kinetics
Klenin, K.; Strodel, B.; Wales, D. J.; Wenzel, W.
2011. Biochimica et Biophysica Acta - Proteins and Proteomics, 1814, 977–1000. doi:10.1016/j.bbapap.2010.09.006
Resonant neutral particle emission in collisions of electrons with protonated peptides with disulfide bonds at high energies
Tanabe, T.; Noda, K.; Miyagi, S.; Kurita, N.; Tanaka, S.; Setzler, J.; Wenzel, W.; Starikov, E. B.; Cuniberti, G.
2011. Chemical physics letters, 504, 83–87. doi:10.1016/j.cplett.2011.01.058
Optimization methods for virtual screening on novel computational architectures
Perez-Sanchez, H.; Wenzel, W.
2011. Current Computer-Aided Drug Design, 7 (1), 44–52. doi:10.2174/157340911793743565
hERG K⁺ channel-associated cardiac effects of the antidepressant drug desipramine
Staudacher, I.; Wang, L.; Wan, X.; Obers, S.; Wenzel, W.; Tristram, F.; Koschny, R.; Staudacher, K.; Kisselbach, J.; Koelsch, P.; Schweizer, P. A.; Katus, H. A.; Ficker, E.; Thomas, D.
2011. Naunyn-Schmiedeberg’s archives of pharmacology, 383, 119–139. doi:10.1007/s00210-010-0583-9
Multilevel Atomic‐Scale Transistors Based on Metallic Quantum Point Contacts
Xie, F.; Maul, R.; Obermair, C.; Wenzel, W.; Schön, G.; Schimmel, T.
2010. Advanced materials, 22 (18), 2033–2036. doi:10.1002/adma.200902953
Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts
Mishchenko, A.; Vonlanthen, D.; Meded, V.; Bürkle, M.; Li, C.; Pobelov, I. V.; Bagrets, A.; Viljas, J. K.; Pauly, F.; Evers, F.; Mayor, M.; Wandlowski, T.
2010. Nano Letters, 10 (1), 156–163. doi:10.1021/nl903084b
Influence of endohedral water on diameter sorting of single-walled carbon nanotubes by density gradient centrifugation
Quintilla, A.; Hennrich, F.; Lebedkin, S.; Kappes, M. M.; Wenzel, W.
2010. Physical chemistry, chemical physics, 12 (4), 902–908. doi:10.1039/B912847F
Applying the extended approach to correlated electron transport: important insight from model calculations
Baldea, I.; Köppel, H.; Maul, R.; Wenzel, W.
2010. The journal of chemical physics, 133, 014108/1–11. doi:10.1063/1.3455056
WDR11, a WD protein that interacts with transcription factor EMX1, is mutated in idiopathic hypogonadotropic hypogonadism and Kallmann syndrome
Kim, H. G.; Ahn, J. W.; Kurth, I.; Ullmann, R.; Kim, H. T.; Kulharya, A.; Ha, K. S.; Itokawa, Y.; Meliciani, I.; Wenzel, W.; Lee, D.; Rosenberger, G.; Ozata, M.; Bick, D. P.; Sherins, R. J.; Nagase, T.; Tekin, M.; Kim, S. H.; Kim, C. H.; Ropers, H. H.; Gusella, J. F.; Kalscheuer, V.
2010. American Journal of Human Genetics, 87, 465–479. doi:10.1016/j.ajhg.2010.08.018
A method for the calculation of rate constants from stochastic transition paths
Klenin, K. V.; Wenzel, W.
2010. Journal of Chemical Physics, 132, 104104/1–5. doi:10.1063/1.3353956
Folding path and funnel scenarios for two small disulfide-bridged proteins
Kondov, I.; Verma, A.; Wenzel, W.
2009. Biochemistry, 48, 8195–8205. doi:10.1021/bi900702m
Expanding the coordination cage: A ruthenium(II)-polypyridine complex exhibiting extremely high quantum yields under ambient conditions
Schramm, F.; Meded, V.; Fliegl, H.; Fink, K.; Fuhr, O.; Qu, Z.; Klopper, W.; Finn, S.; Keyes, T. E.; Ruben, M.
2009. European journal of inorganic chemistry, 48 (13), 5677–5684. doi:10.1021/ic802040v
Two Base Pair Duplexes Suffice to Build a Novel Material
Meng, M.; Ahlborn, C.; Bauer, M.; Plietzsch, O.; Soomro, S. A.; Singh, A.; Muller, T.; Wenzel, W.; Bräse, S.; Richert, C.
2009. ChemBioChem, 10 (8), 1335–1339. doi:10.1002/cbic.200900162
Single-atom transistors: switching an electrical current with individual atoms
Obermair, C.; Xie, F.; Maul, R.; Wenzel, W.; Schön, G.; Schimmel, T.
2009. Nanoscale phenomena - fundamentals and applications. Ed.: H. Hahn, 113–123, Springer Verlag. doi:10.1007/978-3-642-00708-8_11
Template-free protein structure prediction and quality assessment with an all-atom free-energy model
Gopal, S. M.; Klenin, K.; Wenzel, W.
2009. Proteins: Structure, Function, and Bioinformatics, 77, 330–41. doi:10.1002/prot.22438
Deposition of palladium nanoparticles on self-assembled, zinc-induced tubulin macrotubes and sheets
Behrens, S.; Habicht, W.; Wenzel, W.; Böhm, K. J.
2009. Journal of Nanoscience and Nanotechnology, 9, 6858–65. doi:10.1166/jnn.2009.1476
Constrained synthesis and organization of catalytically active metal nanoparticles by self-assembled protein templates
Behrens, S.; Heyman, A.; Maul, R.; Essig, S.; Steigerwald, S.; Quintilla, A.; Wenzel, W.; Bürck, J.; Dgany, O.; Shoseyov, O.
2009. Advanced materials, 21, 3515–19. doi:10.1002/adma.200900487
Probing hot spots on protein-protein interfaces with all-atom free-energy simulation
Meliciani, I.; Klenin, K.; Strunk, T.; Schmitz, K.; Wenzel, W.
2009. Journal of Chemical Physics, 131, 034114/1–11. doi:10.1063/1.3177008
Molecular switch controlled by pulsed bias voltages
Meded, V.; Bagrets, A.; Arnold, A.; Evers, F.
2009. Small, 5, 2218–23. doi:10.1002/smll.200801865
All-atom protein folding with free-energy forcefields
Verma, A.; Gopal, S. M.; Schug, A.; Herges, T.; Klenin, K.; Wenzel, W.
2009. Conn, P.M. [Hrsg.] Molecular Biology of Protein Folding Amsterdam [u.a.] : Elsevier, Academic Pr., 2008 (Progress in Molecular Biology and Translational Science ; 83), 181–253
All-atom protein folding with free-energy forcefields
Verma, A.; Gopal, S. M.; Schug, A.; Herges, T.; Klenin, K.; Wenzel, W.
2009. Conn, P.M. [Hrsg.] Molecular Biology of Protein Folding Amsterdam [u.a.] : Elsevier, Academic Pr., 2008 (Progress in Molecular Biology and Translational Science ; 83), 181–253
A free-energy approach for all-atom protein simulation
Verma, A.; Wenzel, W.
2009. Biophysical Journal, 96, 3483–94. doi:10.1016/j.bpj.2008.12.3921
Preselectable integer quantum conductance of electrochemically fabricated silver point contacts
Xie, F.-Q.; Maul, R.; Brendelberger, S.; Obermair, C.; Starikov, E. B.; Wenzel, W.; Schön, G.; Schimmel, T.
2008. Applied physics letters, 93 (4), Art.Nr. 043103. doi:10.1063/1.2955521
Independently switchable atomic transistors with predefined quantum conductance by reversible contact reconstruction
Schön, G.; Maul, R.; Starikov, E. B.; Wenzel, W.; Schimmel, T.; Xie, F.-Q.; Augenstein, A.; Obermair, C.
2008. Nano Letters, 8 (12), 4493–4497
Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq₃)
Kwiatkowski, J. J.; Nelson, J.; Li, H.; Bredas, J. L.; Wenzel, W.; Lennartz, C.
2008. Physical chemistry, chemical physics, 10, 1852–58. doi:10.1039/b719592c
Independently switchable atomic quantum transistors by reversible contact reconstruction
Xie, F. Q.; Maul, R.; Augenstein, A.; Obermair, C.; Starikov, E. B.; Schön, G.; Schimmel, T.; Wenzel, W.
2008. Nano Letters, 8, 4493–97. doi:10.1021/nl802438c
Conformational dependence of DNA ballistic conductivity
Starikov, E. B.; Quintilla, A.; Lee, K. H.; Wenzel, W.
2008. Journal of Chemical Physics, 129, 131191/1–5. doi:10.1063/1.2985612
Flexible side chain models improve enrichment rates in in silico screening
Kokh, D. B.; Wenzel, W. G.
2008. Journal of Medicinal Chemistry, 51, 5919–31. doi:10.1021/jm800217k
Mutations in CHD7, encoding a chromatin-remodeling protein, cause idiopathic hypogonadotropic hypogonadism and Kallmann syndrome
Kim, H. G.; Kurth, I.; Lan, F.; Meliciani, I.; Wenzel, W.; Eom, S. H.; Kang, G. B.; Rosenberger, G.; Tekin, M.; Ozata, M.; Bick, D. P.; Sherins, R. J.; Walker, S. L.; Shi, Y.; Gusella, J. F.; Layman, L. C.
2008. American Journal of Human Genetics, 83, 511–19. doi:10.1016/j.ajhg.2008.09.005
Conformational landscape of the HIV-V3 hairpin loop from all-atom free-energy simulations
Verma, A.; Wenzel, W.
2008. Journal of Chemical Physics, 128, 105103/1–6. doi:10.1063/1.2844788
Receptor-specific scoring functions derived from quantum chemical models improve affinity estimates for in-silico drug discovery
Fischer, B.; Fukuzawa, K.; Wenzel, W.
2008. Proteins: Structure, Function, and Bioinformatics, 70, 1264–73. doi:10.1002/prot.21607
Vibrations in DNA: Their Influence on Transport
Schmidt, B. B.; Starikov, E. B.; Hettler, M. H.; Wenzel, W.
2007. Charge migration in DNA - Physics, Chemistry and Biology Perspectives. Ed.: T. Chakraborty, 249–262, Springer Verlag
Diameter sorting of carbon nanotubes by gradient centrifugation: role of endohedral water
Hennrich, F.; Arnold, K.; Lebedkin, S.; Quintilla, A.; Wenzel, W.; Kappes, M. M.
2007. Physica status solidi (b), 244, 2896–900. doi:10.1002/pssb.200776104
All-atom de novo protein folding with a scalable evolutionary algorithm
Verma, A.; Gopal, S. M.; Oh, J. S.; Lee, K. H.; Wenzel, W.
2007. Journal of computational chemistry, 28, 2552–58. doi:10.1002/jcc.20750
Theoretical calculations of mobility enhancement in strained silicon
Dziekan, T.; Zahn, P.; Meded, V.; Mirbt, S.
2007. Physical Review B, 75, 195213/1–7. doi:10.1103/PhysRevB.75.195213
Structural and functional mimicry of the binding site of hYAP-WW domain for proline-rich ligands
Strijowski, U.; Hirsch, T.; Quintilla, A.; Wenzel, W.; Eichler, J.
2007. International Journal of Peptide Research and Therapeutics, 13, 245–50. doi:10.1007/s10989-006-9074-8
Protein structure prediction by all-atom free-energy refinement
Verma, A.; Wenzel, W.
2007. BMC Structural Biology, (2007) 7:12. doi:10.1186/1472-6807-7-12
All-atom folding studies of a DNA binding protein in a free-energy force field
Gopal, S. M.; Wenzel, W.
2007. Journal of physics / Condensed matter, 19, 285210/1–7. doi:10.1088/0953-8984/19/28/285210
De novo folding of two-helix potassium channel blockers with free-energy models and molecular dynamics
Quintilla, A.; Starikov, E.; Wenzel, W.
2007. Journal of chemical theory and computation, 3, 1183–92. doi:10.1021/ct600274a
Charge-switchable molecular magnet and spin blockade of tunneling
Romeike, C.; Wegewijs, M. R.; Ruben, M.; Wenzel, W.; Schöller, H.
2007. Physical review / B, 75, 064404/1–8. doi:10.1103/PhysRevB.75.064404
Accuracy of binding mode prediction with a cascadic stochastic tunneling method
Fischer, B.; Basili, S.; Merlitz, H.; Wenzel, W.
2007. Proteins: Structure, Function and Bioinformatics, 68, 195–204. doi:10.1002/prot.21382
De-novo folding of a DNA binding zinc finger motif in an all-atom free energy forcefield
Gopal, S. M.; Wenzel, W.
2007. Biophysical Journal, 51st Biophysical Society Annual Meeting, Baltimore, Md., March 3-7, 2007, (2007) Suppl., a (Abstract), 408
Von der Proteinsequenz zum Medikament
Wenzel, W.; Hedderich, R.
2007. Labor&More, (2007), (2), 32
Virtual-screening with continuous receptor flexibility
Fischer, B.; Merlitz, H.; Wenzel, W.
2007. Biophysical Journal, 51st Biophysical Society Annual Meeting, Baltimore, Md., March 3-7, 2007, (2007) Suppl., a (Abstract), 367
Variable‐Temperature Measurements of the Single‐Molecule Conductance of Double‐Stranded DNA
Zalinge, H. van; Schiffrin, D. J.; Bates, A. D.; Starikov, E. B.; Wenzel, W.; Nichols, R. J.
2006. Angewandte Chemie / International edition, 45 (33), 5499–5501. doi:10.1002/anie.200601263
Ballistic conductance for all-atom models of native and chemically modified DNA: a review of a Kubo-formula-based approach
Starikov, E. B.; Tanaka, S.; Kurita, N.; Sengoku, Y.; Natsume, T.; Quintilla, A.; Wenzel, W.
2006. Modern Methods for Theoretical Physical Chemistry of Biopolymers, hrsg. von Starikov, E.B., 535–546, Elsevier
Effects of molecular motion on charge transfer/transport through DNA duplexes with and without base pair mismatch
Starikov, E. B.; Fujita, T.; Watanabe, H.; Sengoku, Y.; Tanaka, S.; Wenzel, W.
2006. Molecular simulation, 32 (9), 759–764. doi:10.1080/08927020600835673
Organometallic Benzene-Vanadium Wire: A one-dimensional half-metallic ferromagnet
Maslyuk, V. V.; Bagrets, A.; Meded, V.; Arnold, A.; Evers, F.; Brandbyge, M.; Bredow, T.; Mertig, I.
2006. Physical review letters, 97, 097201/1–4. doi:10.1103/PhysRevLett.97.097201
De novo folding of the DNA-binding ATF-2 zinc finger motif in an all-atom free-energy forcefield
Gopal, S. M.; Wenzel, W.
2006. Angewandte Chemie - International Edition, 45, 7726–28. doi:10.1002/anie.200603415
All-atom protein folding with stochastic optimization methods
Schug, A.; Verma, A.; Lee, K. H.; Wenzel, W.
2006. Starikov, E.B. [Hrsg.] Modern Methods for Theoretical Physical Chemistry of Biopolymers Amsterdam [u.a.] : Elsevier, 2006, 319–30
High throughput in-silico screening of large ligand databases for rational drug design
Merlitz, H.; Fischer, B.; Wenzel, W.
2006. Starikov, E.B. [Hrsg.] Modern Methods for Theoretical Physical Chemistry of Biopolymers Amsterdam [u.a.] : Elsevier, 2006, 179–89
A new ligand field approach to linear transition metal dihalides
Vogel, M.; Weber, W.; Wenzel, W.
2006. Journal of Chemical Physics, 125, 034106/1–6. doi:10.1063/1.2209686
Basin hopping simulations for all-atom protein folding
Verma, A.; Schug, A.; Lee, K. H.; Wenzel, W.
2006. Journal of Chemical Physics, 124, 044515/1–10. doi:10.1063/1.2138030
Charge-induced modulation of magnetic interactions in a [2x2] metal-organic grid-complex
Romeike, C.; Wegewijs, M. R.; Wenzel, W.; Ruben, M.; Schoeller, H.
2006. International journal of quantum chemistry, 106, 994–1000. doi:10.1002/qua.20824
Investigation of a Kubo-formula-based approach to estimate DNA conductance in an atomistic model
Starikov, E. B.; Tanaka, S.; Kurita, N.; Sengoku, Y.; Natsume, T.; Wenzel, W.
2005. The European physical journal / E, 18 (4), 437–445. doi:10.1140/epje/e2005-00047-4
Biomolecular Structure Prediction Stochastic Optimization Methods
Schug, A.; Fischer, B.; Verma, A.; Merlitz, H.; Wenzel, W.; Schön, G.
2005. Advanced engineering materials, 7 (11), 1005–1009. doi:10.1002/adem.200500141
Comparison of stochastic optimization methods for all-atom folding of the Trp-cage protein
Schug, A.; Herges, T.; Verma, A.; Lee, K. H.; Wenzel, W.
2005. ChemPhysChem, 6, 2640–46. doi:10.1002/cphc.200500213
Multireference calculations of the electronic structure of VF₂ and VCl₂
Vogel, M.; Wenzel, W.
2005. Journal of Chemical Physics, 123, 194110/1–5. doi:10.1063/1.2126588
Investigation of the parallel tempering method for protein folding
Schug, A.; Herges, T.; Verma, A.; Wenzel, W.
2005. Journal of physics / Condensed matter, 17, S1641-S1650. doi:10.1088/0953-8984/17/18/019
Energy landscape paving simulations of the trp-cage protein
Schug, A.; Wenzel, W.; Hansmann, U. H. E.
2005. Journal of Chemical Physics, 122, 94711/1–7. doi:10.1063/1.1899149
Free-energy landscape of the villin headpiece in an all-atom force field
Herges, T.; Wenzel, W.
2005. Structure, 13, 661–68
Improved implementation and application of the individually selecting configuration interaction method
Stampfuß, P.; Wenzel, W.
2005. The journal of chemical physics, 122, 024110/1–5. doi:10.1063/1.1829045
Predictive in Silico All-Atom Folding of a Four-Helix Protein with a Free-Energy Model
Schug, A.; Wenzel, W.
2004. Journal of the American Chemical Society, (2004), 126 (51), 16736–16737. doi:10.1021/ja0453681
Towards a theory of electrical transport through atomic and molecular junctions
Cuevas, J. C.; Heurich, J.; Pauly, F.; Wenzel, W.; Schön, G.
2004. Phase Transitions, 77 (1-2), 175–189. doi:10.1080/1411596310001622473
All-atom folding of the three-helix HIV accessory protein with an adaptive parallel tempering method
Schug, A.; Herges, T.; Wenzel, W.
2004. Proteins: Structure, Function and Bioinformatics, 57, 792–98. doi:10.1002/prot.20290
Exploration of the free-energy surface of a three-helix peptide with stochastic optimization methods
Herges, T.; Schug, A.; Wenzel, W.
2004. International Journal of Quantum Chemistry, 4. congress of the International Society for Theoretical Chemical Physics (ICTCP-IV), Marly-le-Roi, F, July 9-16, 2002, 99, 854–63. doi:10.1002/qua.20052
Fluctuation analysis and accuracy of a large-scale in silico screen
Merlitz, H.; Herges, T.; Wenzel, W.
2004. Journal of computational chemistry, 25, 1568–75. doi:10.1002/jcc.20081
Impact of receptor conformation on in silico screening performance
Merlitz, H.; Burghardt, B.; Wenzel, W.
2004. Chemical Physics Letters, 390, 500–05. doi:10.1016/j.cplett.2004.04.074
The anisotropic quantum antiferromagnet on the Sierpinski gasket: Ground state and thermodynamics
Voigt, A.; Wenzel, W.; Richter, J.; Tomczak, P.
2004. European Physical Journal B, 38, 49–58. doi:10.1140/epjb/e2004-00098-8
Current collapse in tunneling transport through benzene
Hettler, M. H.; Wenzel, W.; Wegewijs, M. R.; Schoeller, H.
2003. Physical review letters, 90, 076805/1–4. doi:10.1103/PhysRevLett.90.076805
Negativ differential conductance in a benzene-molecular device
Wegewijs, M. R.; Hettler, M.; Wenzel, W.; Schoeller, H.
2003. Journal of the Physical Society of Japan, 72, Art. Nr. A83. doi:10.1143/JPSJS.72SA.83
Theoretical description of the electrical conduction in atomic and molecular junctions
Cuevas, J. C.; Heurich, J.; Pauly, F.; Wenzel, W.; Schön, G.
2003. Nanotechnology, 14 (8), 29–38. doi:10.1088/0957-4484/14/8/201
Stochastic optimization methods for structure prediction of biomolecular nanoscale systems
Herges, T.; Schug, A.; Merlitz, H.; Wenzel, W.
2003. Nanotechnology, (2003), 14 (11), 1161–1167. doi:10.1088/0957-4484/14/11/001
Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction
Puiggros, O. R.; Pittner, J.; Carsky, P.; Stampfuss, P.; Wenzel, W.
2003. Collection of Czechoslovak chemical communications, (2003), 68 (12), 2309–2321. doi:10.1135/cccc20032309
Reproducible protein folding with the stochastic tunneling method
Schug, A.; Herges, T.; Wenzel, W.
2003. Physical review letters, 15, 8102, 91. doi:10.1103/PhysRevLett.91.158102
meso-tetrahydropyranylperoxides: molecular structures in solution, in the crystal, and by DFT calculations and their isomerization to the racemate
Balaban, T. S.; Eichhöfer, A.; Ghiviriga, I.; Hugo, H.; Wenzel, W.
2003. Journal of Organic Chemistry, 68, 5331–5338. doi:10.1021/jo026839+
Accurate multireference calculations of the electron affinity of NO, BO and O₂
Stampfuss, P.; Wenzel, W.
2003. Chemical physics letters, 370 (3-4), 478–484. doi:10.1016/S0009-2614(02)01901-2
Application of the stochastic tunneling method to high throughput database screening
Merlitz, H.; Burghardt, B.; Wenzel, W.
2003. Chemical physics letters, 370 (1-2), 68–73. doi:10.1016/S0009-2614(02)02012-2
Non-linear transport through a nanoscale molecule
Hettler, M.; Schoeller, H.; Wenzel, W.
2002. epl, 57, 571–577
Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels
Heurich, J.; Cuevas, J. C.; Wenzel, W.; Schön, G.
2002. Physical review letters, 88 (25), 256803/1–4. doi:10.1103/PhysRevLett.88.256803
Stochastic optimization methods for biomolecular structure prediction
Herges, T.; Merlitz, H.; Wenzel, W.
2002. Journal of the Association for Laboratory Automation, 7 (3), 98–104
Comparison of stochastic optimization methods for receptor-ligand docking
Merlitz, H.; Wenzel, W.
2002. Chemical physics letters, 362 (3-4), 271–277. doi:10.1016/S0009-2614(02)01035-7
Disorder induced quantum phase transition in random-exchange spin-1/2 chains
Hamacher, K.; Stolze, J.; Wenzel, W.
2002. Physical Review Letters, 89, 127202/1–4. doi:10.1103/PHYSREVLETT.88.127202
Interaction-induced collapse of a section of the Fermi sea in the zigzag Hubbard ladder
Hamacher, K.; Gros, C.; Wenzel, W.
2002. Physical Review Letters, 88, 7203/1–4. doi:10.1103/PhysRevLett.88.217203
Non-linear transport through a molecular nanojunction
Hettler, M. H.; Schoeller, H.; Wenzel, W.
2002. Europhysics Letters, 57, 571–77. doi:10.1209/epl/i2002-00500-3