Physical Insights into Molecular Sensors, Molecular Logic Gates, and Photosensitizers in Photodynamic Therapy von Tzeli, Demeter, Petsalakis, Ioannis D.

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Theoretical Study of Hydrogen Bonding in Homodimers and Heterodimers of Amide, Boronic Acid, and Carboxylic Acid, Free and in Encapsulation Complexes von Tzeli, Demeter, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D, Ajami, Dariush, Rebek, Julius

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The Polar Cosolvent Effect on Caffeine Solvation in Supercritical CO2–Ethanol Mixtures: A Molecular Modeling Approach von Skarmoutsos, Ioannis, Petsalakis, Ioannis D, Samios, Jannis

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Conformations and Fluorescence of Encapsulated Stilbene von Tzeli, Demeter, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D, Ajami, Dariush, Rebek, Julius

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Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential von Fthenakis, Zacharias G., Petsalakis, Ioannis D., Tozzini, Valentina, Lathiotakis, Nektarios N.

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Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small Spaces von Rahman, Faiz-Ur, Tzeli, Demeter, Petsalakis, Ioannis D, Theodorakopoulos, Giannoula, Ballester, Pablo, Rebek, Julius, Yu, Yang

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Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene,and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods von Kerkines, Ioannis S. K., Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Klopper, Wim

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Theoretical study of free and encapsulated carboxylic acid and amide dimers von Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Ajami, Dariush, Rebek Jr, Julius

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Social Isomers of Picolines in a Small Space von Ajami, Dariush, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D., Rebek Jr, Julius

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The effects of hexafluoroisopropanol on guest binding by water-soluble capsule and cavitand hosts von Gavette, Jesse V, Petsalakis, Ioannis D, Theodorakopoulos, Giannoula, Zhang, Kang-Da, Yu, Yang, Rebek, Jr, Julius

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All-Organic Sulfonium Salts Acting as Efficient Solution Processed Electron Injection Layer for PLEDs von Georgiadou, Dimitra G, Vasilopoulou, Maria, Palilis, Leonidas C, Petsalakis, Ioannis D, Theodorakopoulos, Giannoula, Constantoudis, Vassilios, Kennou, Stella, Karantonis, Antonis, Dimotikali, Dimitra, Argitis, Panagiotis

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Photoinduced Electron Transfer on Aqueous Carbon Nanohorn-Pyrene-Tetrathiafulvalene Architectures von Pagona, Georgia, Sandanayaka, Atula S. D., Maigné, Alan, Fan, Jing, Papavassiliou, George C., Petsalakis, Ioannis D., Steele, Barry R., Yudasaka, Masako, Iijima, Sumio, Tagmatarchis, Nikos, Ito, Osamu

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Theoretical Study of Fulleropyrrolidines by Density Functional and Time-Dependent Density Functional Theory von Petsalakis, Ioannis D, Tagmatarchis, Nikos, Theodorakopoulos, Giannoula

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Recognition with metallo cavitands von Rahman, Faiz-Ur, Li, Yong-sheng, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Rebek, Julius, Yu, Yang

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The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate von Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

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The role of electric field, peripheral chains, and magnetic effects on significant 1H upfield shifts of the encapsulated molecules in chalcogen-bonded capsules von Demeter Tzeli, Petsalakis, Ioannis D, Theodorakopoulos, Giannoula, Rahman, Faiz-Ur, Yang, Yu, Rebek, Julius

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Cavitands as Containers for α,ω‐Dienes and Chaperones for Olefin Metathesis von Wu, Nai‐Wei, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Yu, Yang, Rebek, Julius

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Triphenylamine-Based Receptors in Selective Recognition of Dicarboxylic Acids von Ghosh, Kumaresh, Masanta, Goutam, Fröhlich, Roland, Petsalakis, Ioannis D, Theodorakopoulos, Giannoula

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Molecular logic gates based on benzo-18-crown-6 ether of styrylquinoline: a theoretical study von Tzeli, Demeter, Petsalakis, Ioannis D, Theodorakopoulos, Giannoula

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Amplified Halogen Bonding in a Small Space von Sarwar, Mohammed G, Ajami, Dariush, Theodorakopoulos, Giannoula, Petsalakis, Ioannis D, Rebek, Julius

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