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2019Theoretical investigation on the binding of alkyl halides and cyclohexyl halides in water-soluble cavitandsPetsalakis I.D.; Tzeli, D.; Theodorakopoulos G.; Rebek, Julius
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2010Theoretical Investigation on the Effect of Protonation on the Absorption and Emission Spectra of Two Amine-Group-Bearing, Red "Push-Pull" Emitters, 4-Dimethylamino-4 '-nitrostilbene and 4-(dicyanomethylene)-2-methyl-6-p-(dimethylamino) styryl-4H-pyran, by DFT and TDDFT CalculationsPetsalakis, Ioannis D.; Georgiadou, D. G.; Vasilopoulou, M.; Pistolis, G.; Dimotikali, D.; Argitis, P.; Theodorakopoulos, Giannoula
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2007Theoretical investigation on the electronic and geometric structure of GaN2+ and GaN4+Tzeli, Demeter; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
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2010Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)(2). A case study of the P_VMWCI2 algorithm including anharmonic effectsBegue, Didier; Labeguerie, Pierre; Zhang-Negrerie, Daisy Y.; Avramopoulos, Aggelos; Serrano-Andres, Luis; Papadopoulos, Manthos G.
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1992Theoretical Lifetimes of Rydberg States of Arh and ArdPetsalakis, Ioannis D.; Theodorakopoulos, Giannoula
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1992Theoretical Lifetimes of the Al 2s, 2p, 2d, and 2f StatesTheodosiou, C. E.
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2013Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexesCoe B.J.; Avramopoulos A.; Papadopoulos M.G.; Pierloot K.; Vancoillie S.; Reis H.
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2013Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clustersSimandiras E.D.; Liakos D.G.
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2000Theoretical resolution of the H- resonance spectrum up to the n=4 threshold. I. States of P-1(0), D-1(0), and F-1(0) symmetriesBylicki, M.; Nicolaides, Cleanthes A.
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2000Theoretical resolution of the H- resonance spectrum up to the n=4 threshold. II. States of S-1 and D-1 symmetriesBylicki, M.; Nicolaides, Cleanthes A.
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2002Theoretical resolution of the H- resonance spectrum up to the n=5 threshold: States of P-3(o) symmetryBylicki, M.; Nicolaides, Cleanthes A.
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2009Theoretical Study of Adsorption and Diffusion of Group IIIA Metals on Si(111)Tzeli, Demeter; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
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2009Theoretical Study of Adsorption of Group IIIA Nitrides on Si(111)Tzeli, Demeter; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
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2005Theoretical study of benzene, toluene, and dibromobenzene at a Si(111)7x7 surfacePetsalakis, Ioannis D.; Polanyi, J. C.; Theodorakopoulos, Giannoula
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2013Theoretical study of free and encapsulated carboxylic acid and amide dimersTzeli, D.; Petsalakis I.D.; Theodorakopoulos G.; Ajami D.; Rebek Jr. J.
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2007Theoretical study of fulleropyrrolidines by density functional and time-dependent density functional theoryPetsalakis, Ioannis D.; Tagmatarchis, Nikos; Theodorakopoulos, Giannoula
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2008Theoretical study of gallium nitride molecules, GaN2 and GaN4Tzeli, Demeter; Theodorakopoulos, Giannoula; Petsalakis, Ioannis D.
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2004Theoretical study of glass systems using ab initio molecular electronic structure theory. I. Lithium metaphosphate glassSimandiras, Emmanuel D.; Liakos, D. G.
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2008Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glassLiakos, D. G.; Simandiras, Emmanuel D.
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2005Theoretical study of halogen-substituted benzene at a Si(111)7x7 surfacePetsalakis, Ioannis D.; Theodorakopoulos, Giannoula
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