Quadruple chemical bonding in the diatomic anions TcN−, RuC−, RhB−, and PdBe von Tzeli, Demeter

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Review on the QM/MM Methodologies and Their Application to Metalloproteins von Tzeliou, Christina Eleftheria, Mermigki, Markella Aliki, Tzeli, Demeter

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Metallocene-Naphthalimide Derivatives: The Effect of Geometry, DFT Methodology, and Transition Metals on Absorption Spectra von Tzeliou, Christina Eleftheria, Tzeli, Demeter

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Electronic Structure of the Low‐Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2 von Mermigki, Markella A., Karapetsas, Ioannis, Tzeli, Demeter

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Electronic Structure and Chemical Bonding of the First-, Second-, and Third-Row-Transition-Metal Monoborides: The Formation of Quadruple Bonds in RhB, RuB, and TcB von Demetriou, Constantinos, Tzeliou, Christina Eleftheria, Androutsopoulos, Alexandros, Tzeli, Demeter

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Docking, MD Simulations, and DFT Calculations: Assessing W254's Function and Sartan Binding in Furin von Georgiou, Nikitas, Mavromoustakos, Thomas, Tzeli, Demeter

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An Efficient Light‐Mediated Protocol for the Direct Amide Bond Formation via a Novel Carboxylic Acid Photoactivation Mode by Pyridine‐CBr4 von Mountanea, Olga G., Psathopoulou, Danai, Mantzourani, Christiana, Kokotou, Maroula G., Routsi, E. Alexandros, Tzeli, Demeter, Kokotos, Christoforos G., Kokotos, George

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The activation of carbon dioxide by first row transition metals (Sc-Zn) von Blaziak, Kacper, Tzeli, Demeter, Xantheas, Sotiris S, Uggerud, Einar

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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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Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets von Georgiou, Nikitas, Karta, Danai, Cheilari, Antigoni, Merzel, Franci, Tzeli, Demeter, Vassiliou, Stamatia, Mavromoustakos, Thomas

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Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation von Avramopoulos, Aggelos, Reis, Heribert, Tzeli, Demeter, Zaleśny, Robert, Papadopoulos, Manthos G

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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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Magnetic anisotropy and structural flexibility in the field-induced single ion magnets [Co{(OPPh)(EPPh)N}], E = S, Se, explored by experimental and computational methods von Ferentinos, Eleftherios, Tzeli, Demeter, Sottini, Silvia, Groenen, Edgar J. J, Ozerov, Mykhaylo, Poneti, Giordano, Kaniewska-Laskowska, Kinga, Krzystek, J, Kyritsis, Panayotis

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Theoretical study of the photophysical processes of a styryl‐bodipy derivative eliciting an AND molecular logic gate response von Tzeli, Demeter, Petsalakis, Ioannis D., Theodorakopoulos, Giannoula

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Electron Donor‐Acceptor Complex‐Assisted Photochemical Conversion of O‐2‐Nitrobenzyl Protected Hydroxamates to Amides von Gerogiannopoulou, Anna‐Dimitra D., Mountanea, Olga G., Routsi, E. Alexandros, Tzeli, Demeter, Kokotos, Christoforos G., Kokotos, George

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A Critical Look at Density Functional Theory in Chemistry: Untangling Its Strengths and Weaknesses von Zois, Konstantinos P., Tzeli, Demeter

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Conformational Properties of New Thiosemicarbazone and Thiocarbohydrazone Derivatives and Their Possible Targets von Georgiou, Nikitas, Katsogiannou, Aikaterini, Skourtis, Dimitrios, Iatrou, Hermis, Tzeli, Demeter, Vassiliou, Stamatia, Javornik, Uroš, Plavec, Janez, Mavromoustakos, Thomas

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The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes von Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M, Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S, de Jong, Wibe A

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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... von Georgiou, Nikitas, Tzani, Andromachi, Vavougyiou, Kyriaki, Papadopoulos, Christos, Eleftheriadis, Nikolaos, Šket, Primož, Tzeli, Demeter, Niemi-Aro, Tuomas, Detsi, Anastasia, Mavromoustakos, Thomas

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Comparative Interaction Studies of Quercetin with 2-Hydroxyl-propyl-β-cyclodextrin and 2,6-Methylated-β-cyclodextrin von Vakali, Vasiliki, Papadourakis, Michail, Georgiou, Nikitas, Zoupanou, Nikoletta, Diamantis, Dimitrios A, Javornik, Uroš, Papakyriakopoulou, Paraskevi, Plavec, Janez, Valsami, Georgia, Tzakos, Andreas G, Tzeli, Demeter, Cournia, Zoe, Mauromoustakos, Thomas

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