Search Results - "Tsipis, C. A"

Molecular and Electronic Structure, Magnetotropicity and Absorption Spectra of Benzene–Trinuclear Copper(I) and Silver(I) Trihalide Columnar Binary Stacks by Tsipis, A. C, Stalikas, A. V

“…The molecular and electronic structures, stabilities, bonding features, magnetotropicity and absorption spectra of benzene–trinuclear Cu­(I) and Ag­(I)…”
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Structural and electronic properties of luminescent copper(I) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH] by Aslanidis, P, Cox, P J, Tsipis, A C

“…Heteroleptic copper(I) halide complexes containing the bis[2-(diphenylphosphano)phenyl]ether (DPEphos) ligand and the heterocyclic thioamides…”
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Electronic Structure and Optical Properties of Mixed Phenylene Vinylene/Phenylene Ethynylene Conjugated Oligomers by Schenning, A. P. H. J, Tsipis, A. C, Meskers, S. C. J, Beljonne, D, Meijer, E. W, Brédas, J. L

“…We present a combined experimental and theoretical investigation of the photophysical properties of four π-conjugated oligomers with varying chemical…”
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Crystal and molecular structure and magnetism of (.mu.-terephthalato)bis[(N-(2-diethylamino)ethyl)salicylidenaminato)copper(II)]-water-methanol by Xanthopoulos, C. E, Sigalas, M. P, Katsoulos, G. A, Tsipis, C. A, Terzis, A, Mentzafos, M, Hountas, A

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DNA interaction studies and evaluation of biological activity of homo- and hetero-trihalide mononuclear Cu(II) Schiff base complexes. Quantitative structure–activity relationships by Chaviara, A.T., Kioseoglou, E.E., Pantazaki, A.A., Tsipis, A.C., Karipidis, P.A., Kyriakidis, D.A., Bolos, C.A.

“…A new series of mixed-ligand mono- or hetero-trihalide Cu(II) complexes of the type [Cu(dienXX)Y(YZ 2)], where dienXX = Schiff dibase of diethylenetriamine…”
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3D Normal Modes Shockwave: Three-Dimensional Perception of Molecular Normal Modes on the Web by Charistos, Nickolas D, Tsipis, C. A, Sigalas, Michael P

“…3D Normal Modes is a Web application for interactive visualization and three-dimensional perception of the normal modes of molecular vibration, suitable for…”
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Experimental and quantum-chemical investigation of the magnetic exchange mechanism in a series of (.mu.-terephthalato)bis[(polyamine)copper(II)] complexes by Bakalbassis, E. G, Mrozinski, J, Tsipis, C. A

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Spectroscopic Constants and Energetics of Metal-Containing Systems: An Experiment for the Undergraduate Computational-Chemistry Laboratory by Bakalbassis, E. G, Stiakaki, M.-A. D, Tsipis, A. C, Tsipis, C. A

“…A new, safe, inexpensive, and successful undergraduate laboratory exercise that incorporates quantum chemistry is proposed based on an improved…”
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Hydrometal Analogues of Aromatic Hydrocarbons:  A New Class of Cyclic Hydrocoppers(I) by Tsipis, Athanassios C, Tsipis, Constantinos A

“…A new class of cyclic hydrocoppers(I) with the general formula Cu n H n (n = 3−6), resembling the cyclic hydrocarbon analogues, were predicted by means of DFT…”
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Aromatic Gold and Silver ‘Rings':  Hydrosilver(I) and Hydrogold(I) Analogues of Aromatic Hydrocarbons by Tsipis, Constantinos A, Karagiannis, Eustathios E, Kladou, Panagiota F, Tsipis, Athanassios C

“…Quantum chemical calculations suggest that a series of molecules with the general formula cyclo-M n (μ-H) n (M = Ag, Au; n = 3−6) are stable. All cyclo-M n H n…”
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Structural characterization of the {3[ΗBPMTU]+ · 3[X]− · nH2O} salts (BPMTU = 1,3-bis(3-pyridylmethyl)-2-thiourea and X = Cl, Br, I). A polychlorine network based on O ··· Cl− and OH ··· Cl− interactions by Ozturk, I.I., Hadjikakou, S.K., Tsipis, A.C., Malandrinos, G., Kourkoumelis, N., Manos, M.J., Tasiopoulos, A.J., Light, M.E., Hursthouse, M., Bocanegra, P.E., Butler, I.S., Hadjiliadis, N.

“…Ionic salts with the formulae {3[ΗBPMTU] +  · 3[X] −  · nH 2 O} (BPMTU = 1,3-bis(3-pyridylmethyl)-2-thiourea, X = Cl − and n = 1.5 (1), X = Br − and n = 1 (2),…”
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Ligand-Stabilized Aromatic Three-Membered Gold Rings and Their Sandwichlike Complexes by Tsipis, Athanassios C, Tsipis, Constantinos A

“…Electronic structure calculations (DFT) suggest that ligand-stabilized three-membered gold(I) rings constituting the core structure in a series of cyclo-Au3L n…”
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Reversible Transformation of Two Diphenylphosphanido Ligands into the Neutral Tetraphenyldiphosphane Ligand by Forniés, Juan, Fortuño, Consuelo, Ibáñez, Susana, Martín, Antonio, Tsipis, Athanasios C., Tsipis, Constantinos A.

“…From a theoretical prediction to an experimental finding: Oxidation of two bridging diphenylphosphanido ligands to a neutral tetraphenyldiphosphane is…”
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Experimental and Quantum Chemical Study of the Mechanism of an Unexpected Intramolecular Reductive Coupling of a Bridging Phosphido Ligand and a C6F5 Group and the Reversible Oxidative Addition of PPh2C6F5 by Chaouche, Naima, Forniés, Juan, Fortuño, Consuelo, Kribii, Abdelaziz, Martín, Antonio, Karipidis, Paraskevas, Tsipis, Athanassios C, Tsipis, Constantinos A

“…The two-electron oxidation reactions of the [NBu4]2[(C6F5)2M(μ-PPh2)2M‘(C6F5)2] (M = M‘ = Pt, 1a; M = M‘ = Pd, 1b; M = Pt, M‘ = Pd, 1c) complexes using I2 as…”
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Synthesis of Homo- or Hetero-trinuclear Palladium(II)/Platinum(II) Compounds with Bridging Phosphido Ligands. Crystal and Electronic Structures (DFT) of [N(PPh3)2]2[Pt3(μ-PPh2)4(C6F5)4] and of Its Oxidation Product [Pt3(C6F5)4(μ-PPh2)4] by Alonso, Ester, Casas, José María, Forniés, Juan, Fortuño, Consuelo, Martín, Antonio, Orpen, A. Guy, Tsipis, Constantinos A, Tsipis, Athanassios C

“…The synthesis of the trinuclear phosphido complexes [NBu4]2[(C6F5)2M(μ-PPh2)2M‘(μ-PPh2)2M‘ ‘(C6F5)2] (M, M‘, M‘ ‘ = Pd(II), Pt(II), 1−5) is described. A study…”
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From a 44-electron to a 48-electron trinuclear phosphido platinum complex: density functional study of [{(CF 3)(PH 3)Pt(μ-PH 2)(μ-H)} 2Pt] and [{(CF 3)(PH 3)Pt(μ-PH 2)(μ-I)} 2Pt] model compounds by Ara, Irene, Chaouche, Naima, Forniés, Juan, Fortuño, Consuelo, Kribii, Abdelaziz, Tsipis, Athanassios C., Tsipis, Constantinos A.

“…Complexes [{(C 6F 5)(PPh 3)Pt(μ-PPh 2)(μ-H)} 2Pt] ( 1) and [{(C 6F 5)(PPh 3)Pt(μ-PPh 2)(μ-I)} 2Pt] ( 2) and their very different structures are presented. DFT…”
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DFT study of “all-metal” aromatic compounds by Tsipis, Constantinos A.

“…An overview of recent quantum chemical studies on all-metal aromatic compounds is presented. Novel classes of inorganic molecules containing bonds that are…”
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Strong ferromagnetism between copper(II) ions separated by 6.7 Å in a new phthalato-bridged copper(II) binuclear complex by SHAKHATREH, S. K, BAKALBASSIS, E. G, BRÜDGAM, I, HARTL, H, MROZINSKI, J, TSIPIS, C. A

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Molecular Transition Metal Oxides:  Ab Initio and Density Functional Electronic Structure Study of Tungsten Oxide Clusters by Tsipis, Athanassios C, Tsipis, Constantinos A

“…First principles quantum chemical calculations at the HF, MP2, and B3LYP levels of theory, using the LANL2DZ basis set, have been used to explore the potential…”
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Spectroscopic constants and energetics of metal-containing systems by Bakalbassis, E G, Stiakaki, M-A D, Tsipis, A C, Tsipis, C A

“…A repertoire of computer exercises that juxtaposes the theoretical framework of quantum chemistry and its computational methodology is created. An improved…”
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