List of VirtMat Publications

Artificial Design of Organic Emitters via a Genetic Algorithm Enhanced by a Deep Neural Network
Nigam, A.; Pollice, R.; Friederich, P.; Aspuru-Guzik, A.
2023. American Chemical Society (ACS). doi:10.26434/chemrxiv-2023-nrxtl 

Topologically optimized magnetic lens for magnetic resonance applications (DataSet)
Wadhwa, S.; Jouda, M.; Deng, Y.; Nassar, O.; Mager, D.; Korvink, J. G.
2022, January 31. doi:10.5445/IR/1000142493

Surprisingly Low Reactivity of Layered Manganese Oxide toward Water Oxidation in Fe/Ni-Free Electrolyte under Alkaline Conditions
Salmanion, M.; Kondov, I.; Vandichel, M.; Aleshkevych, P.; Najafpour, M. M.
2022. Inorganic chemistry, 61 (4), 2292–2306. doi:10.1021/acs.inorgchem.1c03665

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 

Atomic scale displacements detected by optical image cross-correlation analysis and 3D printed marker arrays
Frenzel, T.; Köpfler, J.; Naber, A.; Wegener, M.
2021. Scientific reports, 11 (1), Art.-Nr.: 2304. doi:10.1038/s41598-021-81712-8 

3D printing of inherently nanoporous polymers via polymerization-induced phase separation
Dong, Z.; Cui, H.; Zhang, H.; Wang, F.; Zhan, X.; Mayer, F.; Nestler, B.; Wegener, M.; Levkin, P. A.
2021. Nature Communications, 12 (1), Art:nr. 247. doi:10.1038/s41467-020-20498-1 

Morphological stability of three-dimensional cementite rods in polycrystalline system : A phase-field analysis
Mittnacht, T.; Kubendran Amos, P. G.; Schneider, D.; Nestler, B.
2021. Journal of materials science & technology, 77, 252–268. doi:10.1016/j.jmst.2020.11.019

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.
2021. IEEE transactions on electron devices, 68 (4), 1866–1871. doi:10.1109/TED.2021.3058929 

High-throughput screening of multifunctional nanocoatings based on combinations of polyphenols and catecholamines
Behboodi-Sadabad, F.; Li, S.; Lei, W.; Liu, Y.; Sommer, T.; Friederich, P.; Sobek, C.; Messersmith, P. B.; Levkin, P. A.
2021. Materials Today Bio, 10, Art.-Nr.: 100108. doi:10.1016/j.mtbio.2021.100108 

Chiral triclinic metamaterial crystals supporting isotropic acoustical activity and isotropic chiral phonons
Chen, Y.; Kadic, M.; Wegener, M.
2021. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 477 (2246), 20200764. doi:10.1098/rspa.2020.0764

Phase-field simulations of grain boundary grooving under diffusive-convective conditions
Laxmipathy, V. P.; Wang, F.; Selzer, M.; Nestler, B.
2021. Acta materialia, 204, Art.-Nr.: 116497. doi:10.1016/j.actamat.2020.116497

Coronene derivatives for transparent organic photovoltaics through inverse materials design
Sorli, J. C.; Friederich, P.; Sanchez-Lengeling, B.; Davy, N. C.; Ngongang Ndjawa, G. O.; Smith, H. L.; Lin, X.; Lopez, S. A.; Ball, M. L.; Kahn, A.; Aspuru-Guzik, A.; Loo, Y.-L.
2021. Journal of materials chemistry / C, 9 (4), 1310–1317. doi:10.1039/D0TC05092J 

Method for accurate experimental determination of singlet and triplet exciton diffusion between thermally activated delayed fluorescence molecules
Jakoby, M.; Heidrich, S.; Graf von Reventlow, L.; Degitz, C.; Suresh, S. M.; Zysman-Colman, E.; Wenzel, W.; Richards, B. S.; Howard, I. A.
2021. Chemical science, 12 (3), 1121–1125. doi:10.1039/d0sc05190j 

Nanoantennas Inversely Designed to Couple Free Space and a Metal–Insulator–Metal Waveguide
Han, Y.; Lin, Y.; Ma, W.; Korvink, J. G.; Duan, H.; Deng, Y.
2021. Nanomaterials, 11 (12), Art.-Nr.: 3219. doi:10.3390/nano11123219 

Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning
Reiser, P.; Konrad, M.; Fediai, A.; Léon, S.; Wenzel, W.; Friederich, P.
2021. Journal of chemical theory and computation, 17 (6), 3750–3759. doi:10.1021/acs.jctc.1c00191 

Structural design of pyrene-functionalized TEMPO-containing polymers for enhanced electrochemical storage performance
Xue, W.; Mutlu, H.; Li, H.; Wenzel, W.; Theato, P.
2021. Polymer Chemistry, 12 (17), 2643–2650. doi:10.1039/d0py01421d 

Oxygen-Evolution Reaction by a Palladium Foil in the Presence of Iron
Akbari, N.; Kondov, I.; Vandichel, M.; Aleshkevych, P.; Najafpour, M. M.
2021. Inorganic Chemistry, 60 (8), 5682–5693. doi:10.1021/acs.inorgchem.0c03746

Scientific intuition inspired by machine learning-generated hypotheses
Friederich, P.; Krenn, M.; Tamblyn, I.; Aspuru-Guzik, A.
2021. Machine Learning: Science and Technology, 2 (2), Art.-Nr.: 025027. doi:10.1088/2632-2153/abda08 

Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates
Pollice, R.; Friederich, P.; Lavigne, C.; Gomes, G. dos P.; Aspuru-Guzik, A.
2021. Matter, 4 (5), 1654–1682. doi:10.1016/j.matt.2021.02.017

Monte-Carlo Simulations of Soft Matter Using SIMONA: A Review of Recent Applications
Penaloza-Amion, M.; Sedghamiz, E.; Kozlowska, M.; Degitz, C.; Possel, C.; Wenzel, W.
2021. Frontiers in Physics, 9, Art.-Nr.: 635959. doi:10.3389/fphy.2021.635959 

Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations
Li, J.; Reiser, P.; Boswell, B. R.; Eberhard, A.; Burns, N. Z.; Friederich, P.; Lopez, S. A.
2021. Chemical Science, 12 (14), 5302–5314. doi:10.1039/d0sc05610c 

A molecular computing approach to solving optimization problems via programmable microdroplet arrays
Guo, S. Y.; Friederich, P.; Cao, Y.; Wu, T. C.; Forman, C. J.; Mendoza, D.; Degroote, M.; Cavell, A.; Krasecki, V.; Hickman, R. J.; Sharma, A.; Cronin, L.; Gianneschi, N.; Goldsmith, R. H.; Aspuru-Guzik, A.
2021. Matter, 4 (4), 1107–1124. doi:10.1016/j.matt.2021.03.002

Enantiomeric Separation of Semiconducting Single-Walled Carbon Nanotubes by Acid Cleavable Chiral Polyfluorene
Xu, L.; Valášek, M.; Hennrich, F.; Sedghamiz, E.; Penaloza-Amion, M.; Häussinger, D.; Wenzel, W.; Kappes, M. M.; Mayor, M.
2021. ACS Nano, 15 (3), 4699–4709. doi:10.1021/acsnano.0c09235 

Large characteristic lengths in 3D chiral elastic metamaterials
Frenzel, T.; Hahn, V.; Ziemke, P.; Schneider, J. L. G.; Chen, Y.; Kiefer, P.; Gumbsch, P.; Wegener, M.
2021. Communications materials, 2 (1), Art.Nr. 4. doi:10.1038/s43246-020-00107-w 

Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal–organic framework
Haldar, R.; Kozlowska, M.; Ganschow, M.; Ghosh, S.; Jakoby, M.; Chen, H.; Ghalami, F.; Xie, W.; c; Tsutsui, Y.; Freudenberg, J.; Seki, S.; Howard, I. A.; Richards, B. S.; Bunz, U. H. F.; Elstner, M.; Wenzel, W.; Wöll, C.
2021. Chemical science, 12 (12), 4477–4483. doi:10.1039/d0sc07073d 

Cubic metamaterial crystal supporting broadband isotropic chiral phonons
Chen, Y.; Frenzel, T.; Zhang, Q.; Kadic, M.; Wegener, M.
2021. Physical Review Materials, 5 (2), Art.-Nr.: 025201. doi:10.1103/PhysRevMaterials.5.025201

Ionic liquid gating of single-walled carbon nanotube devices with ultra-short channel length down to 10 nm
Janissek, A.; Lenz, J.; Giudice, F. D.; Gaulke, M.; Pyatkov, F.; Dehm, S.; Hennrich, F.; Wei, L.; Chen, Y.; Fediai, A.; Kappes, M.; Wenzel, W.; Krupke, R.; Weitz, R. T.
2021. Applied Physics Letters, 118 (6), Art.-Nr.: 063101. doi:10.1063/5.0034792 

Adsorption of sulfur mustard on clean and water-saturated ZnO(10$\overline{1}$0): Structural diversity from first-principles calculations
Klöffel, T.; Kozlowska, M.; Popiel, S.; Meyer, B.; Rodziewicz, P.
2021. Journal of hazardous materials, 402, Art.-Nr.: 123503. doi:10.1016/j.jhazmat.2020.123503

Tuning Optical Properties by Controlled Aggregation: Electroluminescence Assisted by Thermally‐Activated Delayed Fluorescence from Thin Films of Crystalline Chromophores
Wöll, C.; Haldar, R.; Jakoby, M.; Kozlowska, M.; Khan, M. R.; Chen, H.; Pramudya, Y.; Richards, B. S.; Heinke, L.; Wenzel, W.; Odobel, F.; Diring, S.; Howard, I. A.; Lemmer, U.
2020. Chemistry - a European journal, 26 (71), 17016–17020. doi:10.1002/chem.202003712 

On enhanced sensing of chiral molecules in optical cavities
Scott, P.; Garcia-Santiago, X.; Beutel, D.; Rockstuhl, C.; Wegener, M.; Fernandez-Corbaton, I.
2020. Applied physics reviews, 7 (4), Art.Nr. 041413. doi:10.1063/5.0025006 

The Repository Chemotion: Infrastructure for Sustainable Research in Chemistry
Tremouilhac, P.; Lin, C.-L.; Huang, P.-C.; Huang, Y.-C.; Nguyen, A.; Jung, N.; Bach, F.; Ulrich, R.; Neumair, B.; Streit, A.; Bräse, S.
2020. Angewandte Chemie / International edition, 59 (50), 22771–22778. doi:10.1002/anie.202007702 

Designing and understanding light-harvesting devices with machine learning
Häse, F.; Roch, L. M.; Friederich, P.; Aspuru-Guzik, A.
2020. Nature Communications, 11 (1), Art.-Nr.: 4587. doi:10.1038/s41467-020-17995-8 

Polyaramid-Based Flexible Antibacterial Coatings Fabricated Using Laser-Induced Carbonization and Copper Electroplating
Mamleyev, E. R.; Falk, F.; Weidler, P. G.; Heissler, S.; Wadhwa, S.; Nassar, O.; Shyam Kumar, C. N.; Kübel, C.; Wöll, C.; Islam, M.; Mager, D.; Korvink, J. G.
2020. ACS applied materials & interfaces, 12 (47), 53193–53205. doi:10.1021/acsami.0c13058 

Photocycloreversions within single polymer chains
Liu, M.; Wenzel, W.; Frisch, H.
2020. Polymer chemistry, 11 (41), 6616–6623. doi:10.1039/d0py01062f 

Crystalline assembly of perylene in metal–organic framework thin film: J-aggregate or excimer? Insight into the electronic structure
Kozlowska, M.; Pramudya, Y.; Jakoby, M.; Heidrich, S.; Pan, L.; Richards, B.; Howard, I.; Woell, C.; Haldar, R.; Wenzel, W.
2020. Journal of physics / Condensed matter, 33 (3), Art.Nr. 034001. doi:10.1088/1361-648X/abbc34 

Topologically optimized magnetic lens for magnetic resonance applications
Wadhwa, S.; Jouda, M.; Deng, Y.; Nassar, O.; Mager, D.; Korvink, J. G.
2020. Magnetic Resonance, 1 (2), 225–236. doi:10.5194/mr-1-225-2020 

Buffer Influence on the Amino Acid Silica Interaction
Bag, S.; Rauwolf, S.; Suyetin, M.; Schwaminger, S. P.; Wenzel, W.; Berensmeier, S.
2020. ChemPhysChem, 21 (20), 2347–2356. doi:10.1002/cphc.202000572 

Thermal Defect Engineering of Precious Group Metal–Organic Frameworks: A Case Study on Ru/Rh-HKUST-1 Analogues
Heinz, W. R.; Agirrezabal-Telleria, I.; Junk, R.; Berger, J.; Wang, J.; Sharapa, D. I.; Gil-Calvo, M.; Luz, I.; Soukri, M.; Studt, F.; Wang, Y.; Wöll, C.; Bunzen, H.; Drees, M.; Fischer, R. A.
2020. ACS applied materials & interfaces, 12 (36), 40635–40647. doi:10.1021/acsami.0c10721 

Formation and desorption of nickel hexafluoroacetylacetonate Ni(hfac)${}_2$ on a nickel oxide surface in atomic layer etching processes
Basher, A. H.; Krstić, M.; Fink, K.; Ito, T.; Karahashi, K.; Wenzel, W.; Hamaguchi, S.
2020. Journal of vacuum science & technology / A, 38 (5), Art.Nr. 052602. doi:10.1116/6.0000293 

Band engineering of Dirac cones in iron chalcogenides
Lauke, L.; Heid, R.; Merz, M.; Wolf, T.; Haghighirad, A.-A.; Schmalian, J.
2020. Physical review / B, 102 (5), Art.Nr. 054209. doi:10.1103/PhysRevB.102.054209

Distinguishing interstitial and substitutional diffusion in grand-potential based phase-field model
Kubendran Amos, P. G.; Nestler, B.
2020. Materialia, 12, Art.Nr. 100820. doi:10.1016/j.mtla.2020.100820 

An overview of data‐driven HADDOCK strategies in CAPRI rounds 38-45
Koukos, P. I.; Roel-Touris, J.; Ambrosetti, F.; Geng, C.; Schaarschmidt, J.; Trellet, M. E.; Melquiond, A. S. J.; Xue, L. C.; Honorato, R. V.; Moreira, I.; Kurkcuoglu, Z.; Vangone, A.; Bonvin, A. M. J. J.
2020. Proteins, 88 (8), 1029–1036. doi:10.1002/prot.25869 

Dynamic structural changes of supported Pd, PdSn, and PdIn nanoparticles during continuous flow high pressure direct H${}_2$O${}_2$ synthesis
Doronkin, D. E.; Wang, S.; Sharapa, D.; Deschner, B. J.; Sheppard, T. L.; Zimina, A.; Studt, F.; Dittmeyer, R.; Behrens, S.; Grunwaldt, J.-D.
2020. Catalysis science & technology, 10 (14), 4726–4742. doi:10.1039/D0CY00553C 

Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians
Krämer, M.; Dohmen, P. M.; Xie, W.; Holub, D.; Christensen, A. S.; Elstner, M.
2020. Journal of chemical theory and computation, 16 (7), 4061–4070. doi:10.1021/acs.jctc.0c00246

How do chemical patterns affect equilibrium droplet shapes?
Wu, Y.; Wang, F.; Ma, S.; Selzer, M.; Nestler, B.
2020. Soft matter, 16 (26), 6115–6127. doi:10.1039/d0sm00196a 

Isotropic Chiral Acoustic Phonons in 3D Quasicrystalline Metamaterials
Chen, Y.; Kadic, M.; Guenneau, S.; Wegener, M.
2020. Physical review letters, 124 (23), Art. Nr.: 235502. doi:10.1103/PhysRevLett.124.235502

Conductive Metal–Organic Framework Thin Film Hybrids by Electropolymerization of Monosubstituted Acetylenes
Klyatskaya, S.; Kanj, A. B.; Molina-Jirón, C.; Heidrich, S.; Velasco, L.; Natzeck, C.; Gliemann, H.; Heissler, S.; Weidler, P.; Wenzel, W.; Bufon, C. C. B.; Heinke, L.; Wöll, C.; Ruben, M.
2020. ACS applied materials & interfaces, 12 (27), 30972–30979. doi:10.1021/acsami.0c07036 

Interplay of Electronic and Steric Effects to Yield Low‐Temperature CO Oxidation at Metal Single Sites in Defect‐Engineered HKUST‐1
Wang, W.; Sharapa, D. I.; Chandresh, A.; Nefedov, A.; Heißler, S.; Heinke, L.; Studt, F.; Wang, Y.; Wöll, C.
2020. Angewandte Chemie / International edition, 59 (26), 10514–10518. doi:10.1002/anie.202000385 

Morphological stability of rod-shaped continuous phases
Wang, F.; Tschukin, O.; Leisner, T.; Zhang, H.; Nestler, B.; Selzer, M.; Cadilha Marques, G.; Aghassi-Hagmann, J.
2020. Acta materialia, 192, 20–29. doi:10.1016/j.actamat.2020.04.028 

From Absorption Spectra to Charge Transfer in Nanoaggregates of Oligomers with Machine Learning
Roch, L. M.; Saikin, S. K.; Häse, F.; Friederich, P.; Goldsmith, R. H.; León, S.; Aspuru-Guzik, A.
2020. ACS nano, 14 (6), 6589–6598. doi:10.1021/acsnano.0c00384

Deficiency in the endocytic adaptor proteins PHETA1/2 impairs renal and craniofacial development
Ates, K. M.; Wang, T.; Moreland, T.; Veeranan-Karmegam, R.; Ma, M.; Jeter, C.; Anand, P.; Wenzel, W.; Kim, H.-G.; Wolfe, L. A.; Stephen, J.; Adams, D. R.; Markello, T.; Tifft, C. J.; Settlage, R.; Gahl, W. A.; Gonsalvez, G. B.; Malicdan, M. C.; Flanagan-Steet, H.; Pan, Y. A.
2020. Disease models & mechanisms, 13 (5), Art. Nr.: dmm041913. doi:10.1242/dmm.041913 

Computation of Electromagnetic Properties of Molecular Ensembles
Fernandez-Corbaton, I.; Beutel, D.; Rockstuhl, C.; Pausch, A.; Klopper, W.
2020. ChemPhysChem, 21 (9), 878–887. doi:10.1002/cphc.202000072 

A phase-field study on polymerization-induced phase separation occasioned by diffusion and capillary flow - a mechanism for the formation of porous microstructures in membranes
Wang, F.; Ratke, L.; Zhang, H.; Altschuh, P.; Nestler, B.
2020. Journal of sol gel science and technology, 94 (1), 356–374. doi:10.1007/s10971-020-05238-7 

Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors
Xie, W.; Holub, D.; Kubař, T.; Elstner, M.
2020. Journal of chemical theory and computation, 16 (4), 2071–2084. doi:10.1021/acs.jctc.9b01271

Multiscale Simulation of Photoluminescence Quenching in Phosphorescent OLED Materials
Symalla, F.; Heidrich, S.; Friederich, P.; Strunk, T.; Neumann, T.; Minami, D.; Jeong, D.; Wenzel, W.
2020. Advanced theory and simulations, 3 (4), Art. Nr.: 1900222. doi:10.1002/adts.201900222 

Stability of hexafluoroacetylacetone molecules on metallic and oxidized nickel surfaces in atomic-layer-etching processes
Basher, A. H.; Krstić, M.; Takeuchi, T.; Isobe, M.; Ito, T.; Kiuchi, M.; Karahashi, K.; Wenzel, W.; Hamaguchi, S.
2020. Journal of vacuum science & technology / A, 38 (2), Article: 022610. doi:10.1116/1.5127532 

Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces
Araujo-Lopez, E.; Joos, L.; Vandegehuchte, B. D.; Sharapa, D. I.; Studt, F.
2020. The journal of physical chemistry <Washington, DC> / C, 124 (5), 3171–3176. doi:10.1021/acs.jpcc.9b11424 

Helicity-Preserving Optical Cavity Modes for Enhanced Sensing of Chiral Molecules
Feis, J.; Beutel, D.; Köpfler, J.; Garcia-Santiago, X.; Rockstuhl, C.; Wegener, M.; Fernandez-Corbaton, I.
2020. Physical review letters, 124 (3), Article: 033201. doi:10.1103/PhysRevLett.124.033201

Encapsulation of Au${}_{55}$ Clusters within Surface-Supported Metal-Organic Frameworks for Catalytic Reduction of 4-Nitrophenol
Liu, J.; Heidrich, S.; Liu, J.; Guo, B.; Zharnikov, M.; Simon, U.; Wenzel, W.; Wöll, C.
2020. ACS applied nano materials, 4 (1), 522–528. doi:10.1021/acsanm.0c02842 

The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study
Friederich, P.; León, S.; Perea, J. D.; Roch, L. M.; Aspuru-Guzik, A.
2020. Machine learning: science and technology, 2 (1), Art.Nr. 01LT01. doi:10.1088/2632-2153/ab983b 

Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation
Krenn, M.; Häse, F.; Nigam, A.; Friederich, P.; Aspuru-Guzik, A.
2020. Machine learning: science and technology, 1 (4), Art.-Nr.: 045024. doi:10.1088/2632-2153/aba947 

Optical and Electrical Measurements Reveal the Orientation Mechanism of Homoleptic Iridium-Carbene Complexes
Schmid, M.; Harms, K.; Degitz, C.; Morgenstern, T.; Hofmann, A.; Friederich, P.; Johannes, H.-H.; Wenzel, W.; Kowalsky, W.; Brutting, W.
2020. ACS applied materials & interfaces, 12 (46), 51709–51718. doi:10.1021/acsami.0c14613 

Halogenated Terephthalic Acid "Antenna Effects" in Lanthanide-SURMOF Thin Films
Santos, J. C. C.; Pramudya, Y.; Krstić, M.; Chen, D.-H.; Neumeier, B. L.; Feldmann, C.; Wenzel, W.; Redel, E.
2020. ACS applied materials & interfaces, 12 (46), 52166–52174. doi:10.1021/acsami.0c15392 

The Interplay of Conformation and Electronic Structure in Metal Organic Frameworks
Pramudya, Y.; Kozlowska, M.; Heidrich, S.; Krstić, M.; Haldar, R.; Neumann, T.; Schlöder, T.; Zhang, Q.; Symalla, F.; Hassan, Z. M.; Liu, X.; Heinke, L.; Wöll, C.; Wenzel, W.
2020. ECS transactions, 98 (8), 3–13. doi:10.1149/09808.0003ecst 

Ab-initio simulation of doped injection layers
Symalla, F.; Fediai, A.; Armleder, J.; Kaiser, S.; Strunk, T.; Neumann, T.; Wenzel, W.
2020. Digest of technical papers, 51 (1), 630–633. doi:10.1002/sdtp.13946 

Sampling of the conformational landscape of small proteins with Monte Carlo methods
Heilmann, N.; Wolf, M.; Kozlowska, M.; Sedghamiz, E.; Setzler, J.; Brieg, M.; Wenzel, W.
2020. Scientific reports, 10, Art.-Nr.: 18211. doi:10.1038/s41598-020-75239-7 

An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action
Anzt, H.; Bach, F.; Druskat, S.; Löffler, F.; Loewe, A.; Renard, B. Y.; Seemann, G.; Struck, A.; Achhammer, E.; Aggarwal, P.; Appel, F.; Bader, M.; Brusch, L.; Busse, C.; Chourdakis, G.; Dabrowski, P. W.; Ebert, P.; Flemisch, B.; Friedl, S.; Fritzsch, B.; Funk, M. D.; Gast, V.; Goth, F.; Grad, J.-N.; Hermann, S.; Hohmann, F.; Janosch, S.; Kutra, D.; Linxweiler, J.; Muth, T.; Peters-Kottig, W.; Rack, F.; Raters, F. H. C.; Rave, S.; Reina, G.; Reißig, M.; Ropinski, T.; Schaarschmidt, J.; Seibold, H.; Thiele, J. P.; Uekermann, B.; Unger, S.; Weeber, R.
2020. F1000Research, 9, Article no: 295. doi:10.12688/f1000research.23224.1 

New Approach for Investigating Diffusion Kinetics Within Capacitive Deionization Electrodes Using Electrochemical Impedance Spectroscopy
Lenz, M.; Zabel, J.; Franzreb, M.
2020. Frontiers in Materials, 7, Art. Nr.: 229. doi:10.3389/fmats.2020.00229 

Machine learning dihydrogen activation in the chemical space surrounding Vaska’s complex
Friederich, P.; Dos Passos Gomes, G.; De Bin, R.; Aspuru-Guzik, A.; Balcells, D.
2020. Chemical science, 11 (18), 4584–4601. doi:10.1039/d0sc00445f 

Tacticity dependence of single chain polymer folding
Danilov, D.; Sedghamiz, E.; Fliegl, H.; Frisch, H.; Barner-Kowollik, C.; Wenzel, W.
2020. Polymer chemistry, 11 (20), 3439–3445. doi:10.1039/d0py00133c 

Disorder-driven doping activation in organic semiconductors
Fediai, A.; Emering, A.; Symalla, F.; Wenzel, W.
2020. Physical chemistry, chemical physics, 22 (18), 10256–10264. doi:10.1039/d0cp01333a 

Object-Oriented Modeling of a Capacitive Deionization Process
Lenz, M.; Wagner, R.; Hack, E.; Franzreb, M.
2020. Frontiers in Chemical Engineering, 2, Article: 3. doi:10.3389/fceng.2020.00003 

Perfect and Controllable Nesting in Minimally Twisted Bilayer Graphene
Fleischmann, M.; Gupta, R.; Wullschläger, F.; Theil, S.; Weckbecker, D.; Meded, V.; Sharma, S.; Meyer, B.; Shallcross, S.
2020. Nano letters, 20 (2), 971–978. doi:10.1021/acs.nanolett.9b04027

The effects of somatic mutations on EGFR interaction with anti-EGFR monoclonal antibodies: Implication for acquired resistance
Tabasinezhad, M.; Omidinia, E.; Talebkhan, Y.; Omrani, M. D.; Mahboudi, F.; Ghaedi, H.; Wenzel, W.
2020. Proteins, 88 (1), 3–14. doi:10.1002/prot.25762 

Nonquasi-Static Capacitance Modeling and Characterization for Printed Inorganic Electrolyte-Gated Transistors in Logic Gates
Feng, X.; Marques, G. C.; Rasheed, F.; Tahoori, M. B.; Aghassi-Hagmann, J.
2019. IEEE transactions on electron devices, 66 (12), 5272–5277. doi:10.1109/TED.2019.2947787

Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
Bag, S.; Friederich, P.; Kondov, I.; Wenzel, W.
2019. Scientific reports, 9 (1), Art. Nr.: 12424. doi:10.1038/s41598-019-48877-9 

Disorder compensation controls doping efficiency in organic semiconductors
Fediai, A.; Symalla, F.; Friederich, P.; Wenzel, W.
2019. Nature Communications, 10 (1), Article: 4547. doi:10.1038/s41467-019-12526-6 

Ultrasound experiments on acoustical activity in chiral mechanical metamaterials
Frenzel, T.; Köpfler, J.; Jung, E.; Kadic, M.; Wegener, M.
2019. Nature Communications, 10, Art.Nr. 3384. doi:10.1038/s41467-019-11366-8 

A de novo strategy for predictive crystal engineering to tune excitonic coupling
Haldar, R.; Mazel, A.; Krstić, M.; Zhang, Q.; Jakoby, M.; Howard, I. A.; Richards, B. S.; Jung, N.; Jacquemin, D.; Diring, S.; Wenzel, W.; Odobel, F.; Wöll, C.
2019. Nature Communications, 10 (1), Art.Nr. 2048. doi:10.1038/s41467-019-10011-8 

Bottom-Up Assembly of DNA–Silica Nanocomposites into Micrometer-Sized Hollow Spheres
Hu, Y.; Grösche, M.; Sheshachala, S.; Oelschlaeger, C.; Willenbacher, N.; Rabe, K. S.; Niemeyer, C. M.
2019. Angewandte Chemie / International edition, 58 (48), 17269–17272. doi:10.1002/anie.201910606 

Light-Switchable One-Dimensional Photonic Crystals Based on MOFs with Photomodulatable Refractive Index
Zhang, Z.; Müller, K.; Heidrich, S.; Koenig, M.; Hashem, T.; Schlöder, T.; Bléger, D.; Wenzel, W.; Heinke, L.
2019. The journal of physical chemistry letters, 10 (21), 6626–6633. doi:10.1021/acs.jpclett.9b02614

Benchmarking Five Global Optimization Approaches for Nano-optical Shape Optimization and Parameter Reconstruction
Schneider, P.-I.; Garcia Santiago, X.; Soltwisch, V.; Hammerschmidt, M.; Burger, S.; Rockstuhl, C.
2019. ACS photonics, 6 (11), 2726–2733. doi:10.1021/acsphotonics.9b00706

Insights into Backscattering Suppression in Solar Cells from the Helicity-Preservation Point of View
Slivina, E.; Abass, A.; Bätzner, D.; Strahm, B.; Rockstuhl, C.; Fernandez-Corbaton, I.
2019. Physical review applied, 12 (5), Art.-Nr. 054003. doi:10.1103/PhysRevApplied.12.054003

A conformally invariant derivation of average electromagnetic helicity
Fernandez-Corbaton, I.
2019. Symmetry, 11 (11), Article No.1427. doi:10.3390/sym11111427 

Droplets on chemically patterned surface: A local free-energy minima analysis
Wu, Y.; Wang, F.; Selzer, M.; Nestler, B.
2019. Physical review / E, 100 (4), Art.Nr. 041102. doi:10.1103/PhysRevE.100.041102

Tailoring the characteristic length scale of 3D chiral mechanical metamaterials
Ziemke, P.; Frenzel, T.; Wegener, M.; Gumbsch, P.
2019. Extreme mechanics letters, 32, Art:nr. 100553. doi:10.1016/j.eml.2019.100553

On the macrocyclization selectivity of meta-substituted diamines and dialdehydes: towards macrocycles with tunable functional peripheries
Klein, G.; Llevot, A.; Löser, P.; Bitterer, B.; Helfferich, J.; Wenzel, W.; Barner-Kowollik, C.; Meier, M. A. R.
2019. Journal of inclusion phenomena and macrocyclic chemistry, 95 (1-2), 119–134. doi:10.1007/s10847-019-00931-9 

New olefin metathesis catalyst bearing N-mesitylimidazole and nitrate ligands – Synthesis, activity, and performance in aqueous media
Malinowska, M.; Kozlowska, M.; Hryniewicka, A.; Morzycki, J. W.
2019. Journal of organometallic chemistry, 896, 154–161. doi:10.1016/j.jorganchem.2019.06.018

Mapping structure and morphology of amorphous organic thin films by 4D-STEM pair distribution function analysis
Mu, X.; Mazilkin, A. A.; Sprau, C.; Colsmann, A.; Kübel, C.
2019. Microscopy, 68 (4), 301–309. doi:10.1093/jmicro/dfz015

Microfluidic Chips for Life Sciences - A Comparison of Low Entry Manufacturing Technologies
Grösche, M.; Zoheir, A. E.; Stegmaier, J.; Mikut, R.; Mager, D.; Korvink, J. G.; Rabe, K. S.; Niemeyer, C. M.
2019. Small, 15 (35), 1901956. doi:10.1002/smll.201901956 

Trends in therapeutic antibody affinity maturation: From in-vitro towards next-generation sequencing approaches
Tabasinezhad, M.; Talebkhan, Y.; Wenzel, W.; Rahimi, H.; Omidinia, E.; Mahboudi, F.
2019. Immunology letters, 212, 106–113. doi:10.1016/j.imlet.2019.06.009

Impact of Intrinsic Capacitances on the Dynamic Performance of Printed Electrolyte-Gated Inorganic Field Effect Transistors
Feng, X.; Punckt, C.; Marques, G. C.; Hefenbrock, M.; Tahoori, M. B.; Aghassi-Hagmann, J.
2019. IEEE transactions on electron devices, 66 (8), 3365–3370. doi:10.1109/TED.2019.2919933

Non-Arrhenius grain growth in strontium titanate: Quantification of bimodal grain growth
Rheinheimer, W.; Schoof, E.; Selzer, M.; Nestler, B.; Hoffmann, M. J.
2019. Acta materialia, 174, 105–115. doi:10.1016/j.actamat.2019.05.040

Photoconductivity in Metal–Organic Framework (MOF) Thin Films
Liu, X.; Kozlowska, M.; Okkali, T.; Wagner, D.; Higashino, T.; Brenner-Weiß, G.; Marschner, S. M.; Fu, Z.; Zhang, Q.; Imahori, H.; Bräse, S.; Wenzel, W.; Wöll, C.; Heinke, L.
2019. Angewandte Chemie / International edition, 58 (28), 9590–9595. doi:10.1002/anie.201904475 

Stabilization of Pancake Bonding in (TCNQ)₂.⁻ Dimers in the Radical‐Anionic Salt (N−CH₃−2‐NH₂−5Cl−Py)(TCNQ)(CH₃CN) Solvate and Antiferromagnetism Induction
Starodub, T. N.; Čižmár, E.; Kliuikov, A.; Starodub, V. A.; Feher, A.; Kozlowska, M.
2019. ChemistryOpen, 8 (7), 984–988. doi:10.1002/open.201900179 

Progress Report on Phase Separation in Polymer Solutions
Wang, F.; Altschuh, P.; Ratke, L.; Zhang, H.; Selzer, M.; Nestler, B.
2019. Advanced materials, 31 (26), Art.Nr. 1806733. doi:10.1002/adma.201806733 

Miniaturized and Automated Synthesis of Biomolecules - Overview and Perspectives
Mattes, D. S.; Jung, N.; Weber, L. K.; Bräse, S.; Breitling, F.
2019. Advanced materials, 31 (26), Art.Nr. 1806656. doi:10.1002/adma.201806656 

Moving Frontiers in Transition Metal Catalysis: Synthesis, Characterization and Modeling
Sharapa, D. I.; Doronkin, D. E.; Studt, F.; Grunwaldt, J.-D.; Behrens, S.
2019. Advanced materials, 31 (26), Art.Nr. 1807381. doi:10.1002/adma.201807381 

Progress Report on “From Printed Electrolyte‐Gated Metal‐Oxide Devices to Circuits”
Cadilha Marques, G.; Weller, D.; Erozan, A. T.; Feng, X.; Tahoori, M.; Aghassi-Hagmann, J.
2019. Advanced materials, 31 (26), Article no: 1806483. doi:10.1002/adma.201806483 

Investigation of Equilibrium Droplet Shapes on Chemically Striped Patterned Surfaces Using Phase-Field Method
Wu, Y.; Wang, F.; Selzer, M.; Nestler, B.
2019. Langmuir, 35 (25), 8500–8516. doi:10.1021/acs.langmuir.9b01362

NH${}_3$-SCR over V-W/TiO${}_2$ Investigated by Operando X-ray Absorption and Emission Spectroscopy
Doronkin, D. E.; Benzi, F.; Zheng, L.; Sharapa, D. I.; Amidani, L.; Studt, F.; Roesky, P. W.; Casapu, M.; Deutschmann, O.; Grunwaldt, J.-D.
2019. The journal of physical chemistry <Washington, DC> / C, 123 (23), 14338–14349. doi:10.1021/acs.jpcc.9b00804 

Boosting OLED Performance with Ab-initio Modeling of Roll-off and Quenching Processes
Symalla, F.; Heidrich, S.; Kubillus, M.; Strunk, T.; Neumann, T.; Wenzel, W.
2019. Digest of technical papers, 50 (1), 259–262. doi:10.1002/sdtp.12905 

Materials Research in the Information Age
Kraft, O.; Wenzel, W.; Wöll, C.
2019. Advanced materials, 31 (26), Art.Nr.: 1902591. doi:10.1002/adma.201902591

New Twists of 3D Chiral Metamaterials
Fernandez-Corbaton, I.; Rockstuhl, C.; Ziemke, P.; Gumbsch, P.; Albiez, A.; Schwaiger, R.; Frenzel, T.; Kadic, M.; Wegener, M.
2019. Advanced materials, 31 (26), Art.Nr. 1807742. doi:10.1002/adma.201807742

Toward Design of Novel Materials for Organic Electronics
Friederich, P.; Fediai, A.; Kaiser, S.; Konrad, M.; Jung, N.; Wenzel, W.
2019. Advanced materials, 31 (26), Art.Nr. 1808256. doi:10.1002/adma.201808256 

Production and Characterization of a New Variant of an Anti-Tnfα Antibody with Improved Affinity and Potency
Tabasinezhad, M.; Omidinia, E.; Rahimi, H.; Blattner, C.; Walther, T. H.; Mahboudi, F.; Wenzel, W.
2019. International Journal of Drug Development and Research, 11 (2), 38–44. doi:10.36648/0975-9344.11.2.135 

Correlation between Composition and Mechanical Properties of Calcium Silicate Hydrates Identified by Infrared Spectroscopy and Density Functional Theory
Izadifar, M.; Königer, F.; Gerdes, A.; Wöll, C.; Thissen, P.
2019. The journal of physical chemistry <Washington, DC> / C, 123 (17), 10868–10873. doi:10.1021/acs.jpcc.8b11920

Chemical Properties of Metal-Silicates Rendered by Metal Exchange Reaction
Longo, R. C.; Königer, F.; Nefedov, A.; Thissen, P.
2019. ACS sustainable chemistry & engineering, 7 (9), 8449–8457. doi:10.1021/acssuschemeng.9b00157

3D metamaterials
Kadic, M.; Milton, G. W.; Hecke, M. van; Wegener, M.
2019. Nature reviews, 1 (3), 198–210. doi:10.1038/s42254-018-0018-y

Bunching and Immobilization of Ionic Liquids in Nanoporous Metal–Organic Framework
Kanj, A. B.; Verma, R.; Liu, M.; Helfferich, J.; Wenzel, W.; Heinke, L.
2019. Nano letters, 19 (3), 2114–2120. doi:10.1021/acs.nanolett.8b04694 

The transient production of anti-TNF-α antibody Adalimumab and a comparison of its characterization to the biosimilar Cinorra
Tabasinezhad, M.; Mahboudi, F.; Wenzel, W.; Rahimi, H.; Walther, T. H.; Blattner, C.; Omidinia, E.
2019. Protein expression and purification, 155, 59–65. doi:10.1016/j.pep.2018.11.006

Exact Multipolar Decompositions with Applications in Nanophotonics
Alaee, R.; Rockstuhl, C.; Fernandez-Corbaton, I.
2019. Advanced optical materials, 7 (1), Art. Nr.: 1800783. doi:10.1002/adom.201800783

ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files
Nguyen, A.; Huang, Y.-C.; Tremouilhac, P.; Jung, N.; Bräse, S.
2019. Journal of cheminformatics, 11 (1), Art. Nr.: 77. doi:10.1186/s13321-019-0400-5 

Understanding the influence of neighbours on the spheroidization of finite 3-dimensional rods in a lamellar arrangement: Insights from phase-field simulations
Mittnacht, T.; Amos, P. G. K.; Schneider, D.; Nestler, B.
2019. Proceedings of the 1st International Conference on Numerical Modelling in Engineering : NME 2018, 28-29 August 2018, Ghent, Belgium. Ed.: M. Abdel Wahab, 290–299, Springer. doi:10.1007/978-981-13-2273-0_23

Design rules for high mobility xanthene-based hole transport materials
Tabor, D. P.; Chiykowski, V. A.; Friederich, P.; Cao, Y.; Dvorak, D. J.; Berlinguette, C. P.; Aspuru-Guzik, A.
2019. Chemical science, 10 (36), 8360–8366. doi:10.1039/c9sc01491h 

Nanocrystalline graphene at high temperatures: Insight into nanoscale processes
Shyam Kumar, C. N.; Konrad, M.; Chakravadhanula, V. S. K.; Dehm, S.; Wang, D.; Wenzel, W.; Krupke, R.; Kübel, C.
2019. Nanoscale advances, 1 (7), 2485–2494. doi:10.1039/c9na00055k

Rational design of iron oxide binding peptide tags
Schwaminger, S. P.; Anand, P.; Borkowska-Panek, M.; Blank-Shim, S. A.; Fraga-García, P.; Fink, K.; Berensmeier, S.; Wenzel, W.
2019. Langmuir, 35 (25), 8472–8481. doi:10.1021/acs.langmuir.9b00729 

Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations
Kozlowska, M.; Meyer, B.; Rodziewicz, P.
2019. Journal of molecular modeling, 25 (7), Art.Nr.: 206. doi:10.1007/s00894-019-4050-3 

Static chiral Willis continuum mechanics for three-dimensional chiral mechanical metamaterials
Kadic, M.; Diatta, A.; Frenzel, T.; Guenneau, S.; Wegener, M.
2019. Physical review / B, 99 (21), Art.Nr. 214101. doi:10.1103/PhysRevB.99.214101

Triplet exciton diffusion in metalorganic phosphorescent host-guest systems from first principles
Vries, X. de; Friederich, P.; Wenzel, W.; Coehoorn, R.; Bobbert, P. A.
2019. Physical review / B, 99 (20), Art.Nr. 205201. doi:10.1103/PhysRevB.99.205201 

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 

Predictive Modeling and Design Automation of Inorganic Printed Electronics
Rasheed, F.; Hefenbrock, M.; Bishnoi, R.; Beigl, M.; Aghassi-Hagmann, J.; Tahoori, M. B.
2019. Proceedings of the 2019 Design, Automation & Test in Europe (DATE), 25-29 March 2019, Florence, Italy, 30–35, Institute of Electrical and Electronics Engineers (IEEE). doi:10.23919/DATE.2019.8715159

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

Topologically Protected Twist Edge States for a Resonant Mechanical Laser-Beam Scanner
Köpfler, J.; Frenzel, T.; Kadic, M.; Schmalian, J.; Wegener, M.
2019. Physical review applied, 11 (3), Art.Nr. 034059. doi:10.1103/PhysRevApplied.11.034059

Achiral, Helicity Preserving, and Resonant Structures for Enhanced Sensing of Chiral Molecules
Graf, F.; Feis, J.; Garcia-Santiago, X.; Wegener, M.; Rockstuhl, C.; Fernandez-Corbaton, I.
2019. ACS photonics, 6 (2), 482–491. doi:10.1021/acsphotonics.8b01454

Three-dimensional metamaterial Hall-bar devices
Kern, C.; Wegener, M.
2019. Physical review materials, 3 (1), Art.Nr. 015204. doi:10.1103/PhysRevMaterials.3.015204

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 

Size Effect on the Strength and Deformation Behavior of Glassy Carbon Nanopillars
Albiez, A.; Schwaiger, R.
2019. MRS advances, 4 (2), 133–138. doi:10.1557/adv.2018.648 

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 

Carbohydrate-Based Polymer Brushes Prevent Viral Adsorption on Electrostatically Heterogeneous Interfaces
Kumar, R.; Kratzer, D.; Cheng, K.; Prisby, J.; Sugai, J.; Giannobile, W. V.; Lahann, J.
2019. Macromolecular rapid communications, 40 (1), Art.Nr. 1800530. doi:10.1002/marc.201800530

Variability Modeling for Printed Inorganic Electrolyte-Gated Transistors and Circuits
Rasheed, F.; Hefenbrock, M.; Beigl, M.; Tahoori, M. B.; Aghassi-Hagmann, J.
2019. IEEE transactions on electron devices, 66 (1), 146–152. doi:10.1109/TED.2018.2867461

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 

Chemotion-ELN part 2: adaption of an embedded Ketcher editor to advanced research applications
Kotov, S.; Tremouilhac, P.; Jung, N.; Bräse, S.
2018. Journal of cheminformatics, 10 (1), Art.Nr. 38. doi:10.1186/s13321-018-0292-9 

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 

Templated nanofiber synthesis via chemical vapor polymerization into liquid crystalline films
Cheng, K. C. K.; Bedolla-Pantoja, M. A.; Kim, Y.-K.; Gregory, J. V.; Xie, F.; De France, A.; Hussal, C.; Sun, K.; Abbott, N. L.; Lahann, J.
2018. Science, 362 (6416), 804–808. doi:10.1126/science.aar8449

Hydrophobic Properties of Calcium-Silicate Hydrates Doped with Rare-Earth Elements
Burek, K.; Krause, F.; Schwotzer, M.; Nefedov, A.; Süssmuth, J.; Haubitz, T.; Kumke, M. U.; Thissen, P.
2018. ACS sustainable chemistry & engineering, 6 (11), 14669–14678. doi:10.1021/acssuschemeng.8b03244

Substrate-Independent Micropatterning of Polymer Brushes Based on Photolytic Deactivation of Chemical Vapor Deposition Based Surface-Initiated Atom-Transfer Radical Polymerization Initiator Films
Kumar, R.; Welle, A.; Becker, F.; Kopyeva, I.; Lahann, J.
2018. ACS applied materials & interfaces, 10 (38), 31965–31976. doi:10.1021/acsami.8b11525

Soft phonons reveal the nematic correlation length in Ba(Fe0.94Co0.06)₂As₂
Weber, F.; Parshall, D.; Pintschovius, L.; Castellan, J.-P.; Kauth, M.; Merz, M.; Wolf, T.; Schütt, M.; Schmalian, J.; Fernandes, R. M.; Reznik, D.
2018. Physical review / B, 98 (1), Art.Nr. 014516. doi:10.1103/PhysRevB.98.014516

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

Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning
Kranz, J. J.; Kubillus, M.; Ramakrishnan, R.; Lilienfeld, O. A. von; Elstner, M.
2018. Journal of chemical theory and computation, 14 (5), 2341–2352. doi:10.1021/acs.jctc.7b00933

Revealing structure and mechanism of Palladium during direct synthesis of hydrogen peroxide in continuous flow using operando spectroscopy
Dittmeyer, R.; Selinsek, M.; Deschner, B.; Doronkin, D.; Sheppard, T.; Grunwaldt, J. D.
2018. ACS catalysis, 8 (3), 2546–2557. doi:10.1021/acscatal.7b03514

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${}_h$
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

Friedel oscillations and Majorana zero modes in inhomogeneous superconductors
Lauke, L.; Scheurer, M. S.; Poenicke, A.; Schmalian, J.
2018. Physical review / B, 98 (13), Art.Nr. 134502. doi:10.1103/PhysRevB.98.134502

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
Vuong, V. Q.; Akkarapattiakal Kuriappan, J.; Kubillus, M.; Kranz, J. J.; Mast, T.; Niehaus, T. A.; Irle, S.; Elstner, M.
2018. Journal of chemical theory and computation, 14 (1), 115–125. doi:10.1021/acs.jctc.7b00947

When size matters
Kadic, M.; Frenzel, T.; Wegener, M.
2018. Nature physics, 14 (1), 8–9. doi:10.1038/nphys4287

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 

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