List of VirtMat Publications
2023
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
Nigam, A.; Pollice, R.; Friederich, P.; Aspuru-Guzik, A.
2023. American Chemical Society (ACS). doi:10.26434/chemrxiv-2023-nrxtl
2022
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
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
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
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
2021
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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(100): 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
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
2020
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
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
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
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
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
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
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
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
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
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
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) 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
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
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
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
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 HO 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
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2019. IEEE transactions on electron devices, 66 (1), 146–152. doi:10.1109/TED.2018.2867461
2018
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
2017
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
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
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