Emmanuel D. Simandiras

National Hellenic Research Foundation — Greece

Chemistry · Physical Sciences

10h-index586citations27works0.02yr avg
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Research Topics

Organometallic Complex Synthesis and Catalysis(9), Advanced Chemical Physics Studies(8), Inorganic Chemistry and Materials(6), Inorganic Fluorides and Related Compounds(6), Metalloenzymes and iron-sulfur proteins(4)

Publications27 total

Heterotrimetallic tetrathiomolybdate and tetrathiotungstate complexes of rhodium(I) and copper(I) with Rh-Mo(W)-Cu interactions
Polyhedron·2021
CCDC 2024835: Experimental Crystal Structure Determination
The Cambridge Structural Database·2021Open Access
On the Absence of Doubly Bonded Te═O Groups in TeO<sub>2</sub> Glass
The Journal of Physical Chemistry B·2020· 22 cited
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-cyclohexane
Inorganica Chimica Acta·2019· 1 cited
Tetrathiomolybdate Complexes of Rhodium(I) with Molybdenum–Rhodium Interactions
Inorganic Chemistry·2016· 9 citedOpen Access
CCDC 660513: Experimental Crystal Structure Determination
The Cambridge Structural Database·2016Open Access
Kubas complexes extended to four centers; a theoretical prediction of novel dihydrogen coordination in bimetallic tungsten and molybdenum compounds
Journal of Organometallic Chemistry·2014· 3 cited
CCDC 1027415: Experimental Crystal Structure Determination
The Cambridge Structural Database·2014Open Access
Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters
Chemical Physics Letters·2013· 5 cited
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 bonding
Polyhedron·2013· 2 cited
Modification of Wilkinson’s catalyst with triphenyl phosphite: Synthesis, structure, 31P NMR and DFT study of trans-[RhCl(P(OPh)3)(PPh3)2]
Polyhedron·2012· 4 cited
Theoretical Elucidation of a Classic Reaction: Protonation of the Quadruple Bond of the Octachlorodimolybdate(II,II) [Mo<sub>2</sub>Cl<sub>8</sub>]<sup>4–</sup> Anion
Inorganic Chemistry·2011· 4 cited
Theoretical Investigation of the Stepwise Hydrolysis of the [Re<sub>3</sub>(μ‐Cl)<sub>3</sub>Cl<sub>9</sub>]<sup>3‐</sup> Anion
ChemInform·2007
Theoretical Investigation of the Stepwise Hydrolysis of the [Re<sub>3</sub>(μ-Cl)<sub>3</sub>Cl<sub>9</sub>]<sup>3-</sup> Anion
Inorganic Chemistry·2007· 1 cited
Theoretical Study of Glass Systems Using ab initio Molecular Electronic Structure Theory. Part 1. Lithium Metaphosphate Glass.
ChemInform·2004
Theoretical Study of Glass Systems Using ab Initio Molecular Electronic Structure Theory. 1. Lithium Metaphosphate Glass
The Journal of Physical Chemistry A·2004· 8 cited
A theoretical study on the solvolytic reactivity of the [Re3(μ-Cl3)Cl9]− clusters (n=3,4) using ab initio and density functional theory calculations
Chemical Physics Letters·2003· 26 cited
Prediction of Nonclassical Hydrogen Complexes of Nontransition Metals
Comments on Inorganic Chemistry·1996· 5 cited
Prediction of non-transition-metal hydrogen complexes
Chemical Physics Letters·1992· 15 cited
Nonclassical hydrogen complexes of the alkaline earths
Chemical Physics Letters·1991· 15 cited
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Frequent Co-authors

Dimitrios G. Liakos(8), Nicholas C. Handy(7), N. Psaroudakis(6), Konstantinos Mertis(6), Spyros Koïnis(6), Nikoletta Xamonaki(5), Ιoannis Choinopoulos(5), Anastasios Asimakopoulos(4), Roger D. Amos(3), Cleanthes A. Nicolaides(3), Silverio Coco(3), Julia E. Rice(2), Timothy J. Lee(2), Jeffrey F. Gaw(2), Anastasios Balafas(2), Marilena E. Dasenaki(2), Elena Charalampous(2), Anastasia S. Kritikou(2), Kostas Bethanis(2), A. Chrissanthopoulos(2)