On the Absence of Doubly Bonded TeO Groups in TeO2 Glass von Papadopoulos, Anastasios G, Tagiara, Nagia S, Simandiras, Emmanuel D, Kamitsos, Efstratios I

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A computational investigation of stereochemical preferences in the oxidative addition of allylic substrates on Mo(CO)3L: L = (S,S)-(2-pyridinecarboxamide)-(2-phenylcarboxamide)-1,2... von Sarantopoulos, Nikos, Simandiras, Emmanuel D.

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Theoretical Elucidation of a Classic Reaction: Protonation of the Quadruple Bond of the Octachlorodimolybdate(II,II) [Mo2Cl8]4– Anion von Simandiras, Emmanuel D, Tsakiroglou, Metaxia, Psaroudakis, Nikolaos, Liakos, Dimitrios G, Mertis, Konstantinos

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Theoretical Investigation of the Stepwise Hydrolysis of the [Re3(μ-Cl)3Cl9]3- Anion von Liakos, Dimitrios G, Simandiras, Emmanuel D, Psaroudakis, Nikolaos, Mertis, Konstantinos

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Theoretical investigation of the stepwise hydrolysis of the [Re(3)(mu-Cl)(3)Cl(9)](3-) anion von Liakos, Dimitrios G, Simandiras, Emmanuel D, Psaroudakis, Nikolaos, Mertis, Konstantinos

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On the Absence of Doubly Bonded Te═O Groups in TeO 2 Glass von Papadopoulos, Anastasios G., Tagiara, Nagia S., Simandiras, Emmanuel D., Kamitsos, Efstratios I.

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A theoretical study on the solvolytic reactivity of the [Re 3(μ-Cl 3)Cl 9] n− clusters ( n=3,4) using ab initio and density functional theory calculations von Psaroudakis, Nikolaos, Mertis, Konstantinos, Liakos, Dimitrios G., Simandiras, Emmanuel D.

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Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters von Simandiras, Emmanuel D., Liakos, Dimitrios G.

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Theoretical Study of Glass Systems Using ab Initio Molecular Electronic Structure Theory. 1. Lithium Metaphosphate Glass von Simandiras, Emmanuel D, Liakos, Dimitrios G

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Tetrathiomolybdate Complexes of Rhodium(I) with Molybdenum–Rhodium Interactions von Xamonaki, Nikoletta, Asimakopoulos, Anastasios, Balafas, Anastasios, Dasenaki, Marilena, Choinopoulos, Ioannis, Coco, Silverio, Simandiras, Emmanuel, Koinis, Spyros

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Heterotrimetallic tetrathiomolybdate and tetrathiotungstate complexes of rhodium(I) and copper(I) with Rh-Mo(W)-Cu interactions von Charalampous, Elena, Xamonaki, Nikoletta, Asimakopoulos, Anastasios, Kritikou, Anastasia, Bethanis, Kostas, Chrissanthopoulos, Athanassios, Choinopoulos, Ιoannis, Simandiras, Emmanuel, Koinis, Spyros

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Kubas complexes extended to four centers; a theoretical prediction of novel dihydrogen coordination in bimetallic tungsten and molybdenum compounds von Simandiras, Emmanuel D., Liakos, Dimitrios G., Psaroudakis, Nikolaos, Mertis, Konstantinos

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Which component of the quadruple bond breaks first upon protonation of the octachlorodimetallate anions [MM′Cl8]4−, M,M′=Mo, W? A theoretical study of reactivity, mechanism and bon... von Simandiras, Emmanuel D., Psaroudakis, Nikolaos, Mertis, Konstantinos

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Modification of Wilkinson’s catalyst with triphenyl phosphite: Synthesis, structure, 31P NMR and DFT study of trans-[RhCl(P(OPh)3)(PPh3)2] von Choinopoulos, Ioannis, Papageorgiou, Ioannis, Coco, Silverio, Simandiras, Emmanuel, Koinis, Spyros

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Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene von Simandiras, Emmanuel D, Handy, Nicholas C, Amos, Roger D

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Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde von Simandiras, Emmanuel D, Amos, Roger D, Handy, Nicholas C, Lee, Timothy J, Rice, Julia E, Remington, Richard B, Schaefer, Henry F

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On the necessity of f basis functions for bending frequencies von SIMANDIRAS, E. D, RICE, J. E, LEE, T. J, AMOS, R. D, HANDY, N. C

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Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives von HANDY, N. C, GAW, J. F, SIMANDIRAS, E. D

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Nonclassical hydrogen complexes of the alkaline earths von Simandiras, Emmanuel D., Nicolaides, Cleanthes A.

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Prediction of non-transition-metal hydrogen complexes von Nicolaides, Cleanthes A., Simandiras, Emmanuel D.

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