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B

Barzegar-Kiadehi, S. Reza and Haghighi, Mohsen Golbon and Jamshidi, Mahboubeh and Notash, Behrouz (2018) Influence of the Diphosphine Coordination Mode on the Structural and Optical Properties of Cyclometalated Platinum(II) Complexes: An Experimental and Theoretical Study on Intramolecular Pt center dot center dot center dot Pt and pi center dot center dot center dot pi Interactions. INORGANIC CHEMISTRY, 57 (9). pp. 5060-5073. ISSN 0020-1669, 1520-510X

Bassi, Nicolo and Wilhelm, Jan and Krane, Nils and Xiang, Feifei and Cmelova, Patricia and Turco, Elia and Gargiani, Pierluigi and Pignedoli, Carlo A. and Juricek, Michal and Fasel, Roman and Korytar, Richard and Ruffieux, Pascal (2025) Proximity-Driven Magnetic Coupling between an Open-Shell Nanographene and a Rare-Earth Surface Alloy. ACS NANO, 19 (38). pp. 33868-33878. ISSN 1936-0851, 1936-086X

C

Camarasa-Gomez, Maria and Hernangomez-Perez, Daniel and Inkpen, Michael S. and Lovat, Giacomo and Fung, E-Dean and Roy, Xavier and Venkataraman, Latha and Evers, Ferdinand (2020) Mechanically Tunable Quantum Interference in Ferrocene-Based Single -Molecule Junctions. NANO LETTERS, 20 (9). pp. 6381-6386. ISSN 1530-6984, 1530-6992

Cohen, Ayala V. and Egger, David A. and Rappe, Andrew M. and Kronik, Leeor (2019) Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr3. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10 (16). pp. 4490-4498. ISSN 1948-7185

D

Dominguez, A. and Niehaus, T. A. and Frauenheim, T. (2015) Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method. JOURNAL OF PHYSICAL CHEMISTRY A, 119 (14). pp. 3535-3544. ISSN 1089-5639

F

Feng, Shuai and Li, Quan-Song and Sun, Ping-Ping and Niehaus, Thomas A. and Li, Ze-Sheng (2015) Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells. ACS APPLIED MATERIALS & INTERFACES, 7 (40). pp. 22504-22514. ISSN 1944-8244

Freitag, J. and Dominguez, A. and Niehaus, T. A. and Huelsewig, A. and Dillert, R. and Frauenheim, T. and Bahnemann, D. W. (2015) Nitrogen(II) Oxide Charge Transfer Complexes on TiO2: A New Source for Visible-Light Activity. JOURNAL OF PHYSICAL CHEMISTRY C, 119 (9). pp. 4488-4501. ISSN 1932-7447

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Garcia de Abajo, F. Javier and Basov, D. N. and Koppens, Frank H. L. and Orsini, Lorenzo and Ceccanti, Matteo and Castilla, Sebastian and Cavicchi, Lorenzo and Polini, Marco and Goncalves, P. A. D. and Costa, A. T. and Peres, N. M. R. and Mortensen, N. Asger and Bharadwaj, Sathwik and Jacob, Zubin and Schuck, P. J. and Pasupathy, A. N. and Delor, Milan and Liu, M. K. and Mugarza, Aitor and Merino, Pablo and Cuxart, Marc G. and Chavez-Angel, Emigdio and Svec, Martin and Tizei, Luiz H. G. and Dirnberger, Florian and Deng, Hui and Schneider, Christian and Menon, Vinod and Deilmann, Thorsten and Chernikov, Alexey and Thygesen, Kristian S. and Abate, Yohannes and Terrones, Mauricio and Sangwan, Vinod K. and Hersam, Mark C. and Yu, Leo and Chen, Xueqi and Heinz, Tony F. and Murthy, Puneet and Kroner, Martin and Smolenski, Tomasz and Thureja, Deepankur and Chervy, Thibault and Genco, Armando and Trovatello, Chiara and Cerullo, Giulio and Dal Conte, Stefano and Timmer, Daniel and De Sio, Antonietta and Lienau, Christoph and Shang, Nianze and Hong, Hao and Liu, Kaihui and Sun, Zhipei and Rozema, Lee A. and Walther, Philip and Alu, Andrea and Marini, Andrea and Cotrufo, Michele and Queiroz, Raquel and Zhu, X. -Y. and Cox, Joel D. and Dias, Eduardo J. C. and Echarri, Alvaro Rodriguez and Iyikanat, Fadil and Herrmann, Paul and Tornow, Nele and Klimmer, Sebastian and Wilhelm, Jan and Soavi, Giancarlo and Sun, Zeyuan and Wu, Shiwei and Xiong, Ying and Matsyshyn, Oles and Kumar, Roshan Krishna and Song, Justin C. W. and Bucher, Tomer and Gorlach, Alexey and Tsesses, Shai and Kaminer, Ido and Schwab, Julian and Mangold, Florian and Giessen, Harald and Sanchez Sanchez, M. and Efetov, D. K. and Low, T. and Gomez-Santos, G. and Stauber, T. and Alvarez-Perez, Gonzalo and Duan, Jiahua and Martin-Moreno, Luis and Paarmann, Alexander and Caldwell, Joshua D. and Nikitin, Alexey Y. and Alonso-Gonzalez, Pablo and Mueller, Niclas S. and Volkov, Valentyn and Jariwala, Deep and Shegai, Timur and van de Groep, Jorik and Boltasseva, Alexandra and Bondarev, Igor V. and Shalaev, Vladimir M. and Simon, Jeffrey and Fruhling, Colton and Shen, Guangzhen and Novko, Dino and Tan, Shijing and Wang, Bing and Petek, Hrvoje and Mkhitaryan, Vahagn and Yu, Renwen and Manjavacas, Alejandro and Ortega, J. Enrique and Cheng, Xu and Tian, Ruijuan and Mao, Dong and Van Thourhout, Dries and Gan, Xuetao and Dai, Qing and Sternbach, Aaron and Zhou, You and Hafezi, Mohammad and Litvinov, Dmitrii and Grzeszczyk, Magdalena and Novoselov, Kostya S. and Koperski, Maciej and Papadopoulos, Sotirios and Novotny, Lukas and Viti, Leonardo and Vitiello, Miriam Serena and Cottam, Nathan D. and Dewes, Benjamin T. and Makarovsky, Oleg and Patane, Amalia and Song, Yihao and Cai, Mingyang and Chen, Jiazhen and Naveh, Doron and Jang, Houk and Park, Suji and Xia, Fengnian and Jenke, Philipp K. and Bajo, Josip and Braun, Benjamin and Burch, Kenneth S. and Zhao, Liuyan and Xu, Xiaodong (2025) Roadmap for Photonics with 2D Materials. ACS PHOTONICS, 12 (8). pp. 3961-4095. ISSN 2330-4022,

Gerber, Jonas D. and Ersoy, Efe and Masseroni, Michele and Niese, Markus and Laumer, Michael and Denisov, Artem O. and Duprez, Hadrien and Huang, Wister Wei and Adam, Christoph and Ostertag, Lara and Tong, Chuyao and Taniguchi, Takashi and Watanabe, Kenji and Fal'ko, Vladimir I. and Ihn, Thomas and Ensslin, Klaus and Knothe, Angelika (2025) Tunable Spin-Orbit Splitting in Bilayer Graphene/WSe2 Quantum Devices. NANO LETTERS, 25 (33). pp. 12480-12486. ISSN 1530-6984, 1530-6992

Ghosh, Dibyajyoti and Parida, Prakash and Pati, Swapan K. (2016) Spin-State Switching of Manganese Porphyrin by Conformational Modification. JOURNAL OF PHYSICAL CHEMISTRY C, 120 (7). pp. 3625-3634. ISSN 1932-7447

Graml, Maximilian and Zollner, Klaus and Hernangomez-Perez, Daniel and Faria Junior, Paulo E. and Wilhelm, Jan (2024) Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20 (5). pp. 2202-2208. ISSN 1549-9618, 1549-9626

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Handschin, Clevin and Makk, Peter and Rickhaus, Peter and Maurand, Romain and Watanabe, Kenji and Taniguch, Takashi and Richter, Klaus and Liu, Ming-Hao and Schonenberger, Christian (2017) Giant Valley-Isospin Conductance Oscillations in Ballistic Graphene. NANO LETTERS, 17 (9). pp. 5389-5393. ISSN 1530-6984, 1530-6992

Heinz, Ulrich (1997) Two- and three-particle Bose-Einstein correlations in heavy-ion collisions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 214. 43NUCL. ISSN 0065-7727

Huber, Robin and Liu, Ming-Hao and Chen, Szu-Chao and Drienovsky, Martin and Sandner, Andreas and Watanabe, Kenji and Taniguchi, Takashi and Richter, Klaus and Weiss, Dieter and Eroms, Jonathan (2020) Gate-Tunable Two-Dimensional Superlattices in Graphene. NANO LETTERS, 20 (11). pp. 8046-8052. ISSN 1530-6984, 1530-6992

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Kaplan, F. and Harding, M. E. and Seiler, C. and Weigend, F. and Evers, F. and van Setten, M. J. (2016) Quasi-Particle Self-Consistent GW for Molecules. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (6). pp. 2528-2541. ISSN 1549-9618, 1549-9626

Kociper, Birgit and Niehaus, Thomas A. (2013) Spatial Extension of Excitons in Triphenylene-Based Polymers Given by Range-Separated Functionals. JOURNAL OF PHYSICAL CHEMISTRY C, 117 (49). pp. 26213-26221. ISSN 1932-7447

Kranz, Julian J. and Elstner, Marcus and Aradi, Balint and Frauenheim, Thomas and Lutsker, Vitalij and Garcia, Adriel Dominguez and Niehaus, Thomas A. (2017) Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13 (4). pp. 1737-1747. ISSN 1549-9618, 1549-9626

Kreisbeck, Christoph and Kramer, Tobias and Rodriguez, Mirta and Hein, Birgit (2011) High-Performance Solution of Hierarchical Equations of Motion for Studying Energy Transfer in Light-Harvesting Complexes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7 (7). pp. 2166-2174. ISSN 1549-9618

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Marek, Stepan and Wilhelm, Jan (2025) Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 21 (19). pp. 9814-9822. ISSN 1549-9618, 1549-9626

Mirtschink, Andre and Seidl, Michael and Gori-Giorgi, Paola (2012) Energy Densities in the Strong-Interaction Limit of Density Functional Theory. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (9). pp. 3097-3107. ISSN 1549-9618

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Niehaus, Thomas A. and Frauenheim, Thomas and Korff, Bjoern (2016) Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 120 (7). pp. 3699-3704. ISSN 1932-7447

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Overweg, Hiske and Eggimann, Hannah and Liu, Ming-Hao and Varlet, Anastasia and Eich, Marius and Simonet, Pauline and Lee, Yongjin and Watanabe, Kenji and Taniguchi, Takashi and Richter, Klaus and Fal'ko, Vladimir I. and Ensslin, Klaus and Ihn, Thomas (2017) Oscillating Magnetoresistance in Graphene p-n Junctions at Intermediate Magnetic Fields. NANO LETTERS, 17 (5). pp. 2852-2857. ISSN 1530-6984, 1530-6992

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Pabi, Biswajit and Marek, Stepan and Klein, Tal and Thakur, Arunabha and Korytar, Richard and Pal, Atindra Nath (2025) Unconventional Electromechanical Response in Ferrocene-Assisted Gold Atomic Chain. NANO LETTERS, 25 (36). pp. 13511-13518. ISSN 1530-6984, 1530-6992

Pasquier, Remi and Graml, Maximilian and Wilhelm, Jan (2026) Gaussian Basis Sets for All-Electron Excited-State Calculations of Large Molecules. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 22 (1). pp. 540-557. ISSN 1549-9618, 1549-9626

Pecchia, Alessandro and Di Carlo, Aldo and Gagliardi, Alessio and Sanna, Simone and Frauenheim, Thomas and Gutierrez, Rafael (2004) Incoherent electron-phonon scattering in octanethiols. NANO LETTERS, 4 (11). pp. 2109-2114. ISSN 1530-6984

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Rathje, Christopher and von Seggern, Rieke and Graeper, Leon A. and Kredl, Jana and Walowski, Jakob and Muenzenberg, Markus and Schaefer, Sascha (2023) Coupling Broadband Terahertz Dipoles to Microscale Resonators. ACS PHOTONICS, 10 (10). pp. 3467-3475. ISSN 2330-4022

Reinisch, Jens and Klamt, Andreas (2015) Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 54 (51). pp. 12974-12980. ISSN 0888-5885

Rickhaus, Peter and Liu, Ming-Hao and Makk, Peter and Maurand, Romain and Hess, Samuel and Zihlmann, Simon and Weiss, Markus and Richter, Klaus and Schoenenberger, Christian (2015) Guiding of Electrons in a Few-Mode Ballistic Graphene Channel. NANO LETTERS, 15 (9). pp. 5819-5825. ISSN 1530-6984, 1530-6992

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Szyniszewski, Marcin and Mostaani, Elaheh and Knothe, Angelika and Enaldiev, Vladimir and Ferrari, Andrea C. and Fal'ko, Vladimir I. and Drummond, Neil D. (2025) Adhesion and Reconstruction of Graphene/Hexagonal Boron Nitride Heterostructures: A Quantum Monte Carlo Study. ACS NANO, 19 (6). pp. 6014-6020. ISSN 1936-0851, 1936-086X

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Theodosi, Anna and Otoo, Isaac Appiah and Koulouklidis, Anastasios D. and Matthaiakakis, Nikolaos and Kakarantzas, George and Mustonen, Petri and Lipsanen, Harri and Fedorov, Georgy and Liontos, Ioannis and Tzortzakis, Stelios and Kuzhir, Polina and Kafesaki, Maria and Tsilipakos, Odysseas (2025) Graphene Nanosheet-Gold Nanopatch Metasurfaces for Nonlinear Response at THz Frequencies. ACS APPLIED NANO MATERIALS, 8 (51). pp. 24473-24479. ISSN 2574-0970

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van Setten, Michiel J. and Caruso, Fabio and Sharifzadeh, Sahar and Ren, Xinguo and Scheffler, Matthias and Liu, Fang and Lischner, Johannes and Lin, Lin and Deslippe, Jack R. and Louie, Steven G. and Yang, Chao and Weigend, Florian and Neaton, Jeffrey B. and Evers, Ferdinand and Rinke, Patrick (2015) GW100: Benchmarking G(0)W(0) for Molecular Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (12). pp. 5665-5687. ISSN 1549-9618, 1549-9626

van Setten, Michiel J. and Xenioti, Dimitra and Alouani, Mebarek and Evers, Ferdinand and Korytar, Richard (2019) Incommensurate Quantum Size Oscillations of Oligoacene Wires Adsorbed on Au(111). JOURNAL OF PHYSICAL CHEMISTRY C, 123 (14). pp. 8902-8907. ISSN 1932-7447

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Wang, Jimin and Gorini, Cosimo and Richter, Klaus and Wang, Zhiwei and Ando, Yoichi and Weiss, Dieter (2020) Two-Dimensional-Dirac Surface States and Bulk Gap Probed via Quantum Capacitance in a Three-Dimensional Topological Insulator. NANO LETTERS, 20 (12). pp. 8493-8499. ISSN 1530-6984, 1530-6992

Weber, Jonathan T. and Mueller, Niklas and Schroeder, Alexander and Schaefer, Sascha (2025) Visualizing Standing Light Waves in Continuous-Beam Transmission Electron Microscopy. ACS PHOTONICS, 12 (2). pp. 819-827. ISSN 2330-4022

Wilhelm, Jan and Seewald, Patrick and Golze, Dorothea (2021) Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (3). pp. 1662-1677. ISSN 1549-9618, 1549-9626

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Zu, Fengshuo and Amsalem, Patrick and Egger, David A. and Wang, Rongbin and Wolff, Christian M. and Fang, Honghua and Loi, Maria Antonietta and Neher, Dieter and Kronik, Leeor and Duhm, Steffen and Koch, Norbert (2019) Constructing the Electronic Structure of CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Films from Single-Crystal Band Structure Measurements. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10 (3). pp. 601-609. ISSN 1948-7185