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Simandiras, Emmanuel D
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ResearcherID: F-8867-2012
URL: http://www.researcherid.com/rid/F-8867-2012
Subject: Chemistry
Keywords: quantum chemistry; computational chemistry
My Institutions (more details)
Primary Institution:
Sub-org/Dept: Theoretical and Physical Chemistry Institute
Role:
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This list contains papers that I have authored.

publication(s)  
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1. Title: Theoretical prediction of new Kubas four centre H-2 complexes involving dimolybdate clusters
Author(s): Simandiras, Emmanuel D.; Liakos, Dimitrios G.
Source: Chemical Physics Letters Volume: 583 Pages: 18-22 Published: SEP 17 2013
Times Cited: 3
DOI: 10.1016/j.cplett.2013.07.072
added
25-Oct-13
2. Title: Which component of the quadruple bond breaks first upon protonation of the octachlorodimetallate anions [MM ' Cl-8](4-), M,M ' = Mo, W? A theoretical study of reactivity, mechanism and bonding
Author(s): Simandiras, Emmanuel D.; Psaroudakis, Nikolaos; Mertis, Konstantinos
Source: Polyhedron Volume: 54 Pages: 173-179 Published: APR 30 2013
Times Cited: 1
DOI: 10.1016/j.poly.2013.02.019
added
25-Oct-13
3. Title: Modification of Wilkinson's catalyst with triphenyl phosphite: Synthesis, structure, P-31 NMR and DFT study of trans-[RhCl(P(OPh)(3))(PPh3)(2)]
Author(s): Choinopoulos, Ioannis; Papageorgiou, Ioannis; Coco, Silverio; et al.
Source: Polyhedron Volume: 45 Issue: 1 Pages: 255-261 Published: SEP 19 2012
Times Cited: 1
DOI: 10.1016/j.poly.2012.06.086
added
25-Oct-13
4. Title: Theoretical Elucidation of a Classic Reaction: Protonation of the Quadruple Bond of the Octachlorodimolybdate(II,II) [Mo2Cl8](4-) Anion
Author(s): Simandiras, Emmanuel D.; Tsakiroglou, Metaxia; Psaroudakis, Nikolaos; et al.
Source: Inorganic Chemistry Volume: 51 Issue: 1 Pages: 258-266 Published: JAN 2 2012
Times Cited: 4
DOI: 10.1021/ic2016325
added
31-Jul-12
5. Title: Structural properties of lithium metaphosphate glasses by ab initio molecular electronic structure calculations
Author(s): Liakos, Dimitrios G.; Simandiras, Emanuel D.
Source: Journal of Non-Crystalline Solids Volume: 354 Issue: 14 Pages: 1569-1574 Published: MAR 1 2008
Times Cited: 1
DOI: 10.1016/j.jnoncrysol.2007.08.077
added
31-Jul-12
6. Title: Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glass
Author(s): Liakos, D. G.; Simandiras, E. A.
Source: Journal of Physical Chemistry a Volume: 112 Issue: 34 Pages: 7881-7886 Published: AUG 28 2008
Times Cited: 6
DOI: 10.1021/jp711332k
added
31-Jul-12
7. Title: Theoretical investigation of the stepwise hydrolysis of the [Re-3(mu-Cl)(3)Cl-9](3-) anion
Author(s): Liakos, Dimitrios G.; Simandiras, Emmanuel D.; Psaroudakis, Nikolaos; et al.
Source: Inorganic Chemistry Volume: 46 Issue: 6 Pages: 2167-2172 Published: MAR 19 2007
Times Cited: 0
DOI: 10.1021/ic061862p
added
31-Jul-12
8. Title: Theoretical study of glass systems using ab initio molecular electronic structure theory. I. Lithium metaphosphate glass
Author(s): Simandiras, ED; Liakos, DG
Source: Journal of Physical Chemistry a Volume: 108 Issue: 17 Pages: 3854-3858 Published: APR 29 2004
Times Cited: 7
DOI: 10.1021/jp035819o
added
31-Jul-12
9. Title: A theoretical study on the solvolytic reactivity of the [Re-3 (mu-Cl-3)Cl-9](n-) clusters (n=3, 4) using ab initio and density functional theory calculations
Author(s): Psaroudakis, N; Mertis, K; Liakos, DG; et al.
Source: Chemical Physics Letters Volume: 369 Issue: 3-4 Pages: 490-494 Published: FEB 17 2003
Times Cited: 27
DOI: 10.1016/S0009-2614(02)02045-6
added
31-Jul-12
10. Title: Prediction of nonclassical hydrogen complexes of nontransition metals
Author(s): Nicolaides, CA; Simandiras, ED
Source: Comments on Inorganic Chemistry Volume: 18 Issue: 2 Pages: 65-75 Published: 1996
Times Cited: 5
DOI: 10.1080/02603599608032714
added
31-Jul-12
publication(s)  
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