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1

Theoretical Study of Glass Systems Using ab initio Molecular Electronic Structure Theory. Part 1. Lithium Metaphosphate Glass.

Emmanuel D. Simandiras, Dimitrios G. Liakos

Journal:

Year:

2004

File:

PDF, 50 KB

2004

2

The structure and vibrational frequencies of the ArH3+ ion and its isotopomers

Emmanuel D. Simandiras, Jeffrey F. Gaw, Nicholas C. Handy

Journal:

Chemical Physics Letters

Year:

1987

Language:

english

File:

PDF, 762 KB

english, 1987

3

Prediction of non-transition-metal hydrogen complexes

Cleanthes A. Nicolaides, Emmanuel D. Simandiras

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 599 KB

english, 1992

4

A theoretical study on the solvolytic reactivity of the [Re3(μ-Cl3)Cl9]n− clusters (n=3,4) using ab initio and density functional theory calculations

Nikolaos Psaroudakis, Konstantinos Mertis, Dimitrios G. Liakos, Emmanuel D. Simandiras

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

5

The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO, CO2and N2O

Ian L. Alberts, Nicholas C. Handy, Emmanuel D. Simandiras

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1988

Language:

english

File:

PDF, 799 KB

english, 1988

6

Nonclassical hydrogen complexes of the alkaline earths

Emmanuel D. Simandiras, Cleanthes A. Nicolaides

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 442 KB

english, 1991

7

Modification of Wilkinson’s catalyst with triphenyl phosphite: Synthesis, structure, 31P NMR and DFT study of trans-[RhCl(P(OPh)3)(PPh3)2]

Ioannis Choinopoulos, Ioannis Papageorgiou, Silverio Coco, Emmanuel Simandiras, Spyros Koinis

Journal:

Year:

2012

Language:

english

File:

PDF, 559 KB

english, 2012

8

Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene

Simandiras, Emmanuel D., Handy, Nicholas C., Amos, Roger D.

Journal:

Journal of Physical Chemistry

Year:

1988

Language:

english

File:

PDF, 530 KB

english, 1988

9

Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters

Simandiras, Emmanuel D., Liakos, Dimitrios G.

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

10

Editorial Board

Simandiras, Emmanuel D., Psaroudakis, Nikolaos, Mertis, Konstantinos

Journal:

The Journal of Academic Librarianship

Year:

2013

Language:

english

File:

PDF, 56 KB

english, 2013

11

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

Simandiras, Emmanuel D., Psaroudakis, Nikolaos, Mertis, Konstantinos

Journal:

Year:

2013

Language:

english

File:

PDF, 1.13 MB

english, 2013

12

Kubas complexes extended to four centers; a theoretical prediction of novel dihydrogen coordination in bimetallic tungsten and molybdenum compounds

Simandiras, Emmanuel D., Liakos, Dimitrios G., Psaroudakis, Nikolaos, Mertis, Konstantinos

Journal:

Journal of Organometallic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.41 MB

english, 2014

13

Theoretical Study of Glass Systems Using ab Initio Molecular Electronic Structure Theory. 1. Lithium Metaphosphate Glass

Simandiras, Emmanuel D., Liakos, Dimitrios G.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 181 KB

english, 2004

14

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

Simandiras, Emmanuel D., Amos, Roger D., Handy, Nicholas C., Lee, Timothy J., Rice, Julia E., Remington, Richard B., Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

1988

Language:

english

File:

PDF, 741 KB

english, 1988

15

Theoretical Elucidation of a Classic Reaction: Protonation of the Quadruple Bond of the Octachlorodimolybdate(II,II) [Mo 2 Cl 8 ] 4– Anion

Simandiras, Emmanuel D., Tsakiroglou, Metaxia, Psaroudakis, Nikolaos, Liakos, Dimitrios G., Mertis, Konstantinos

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 1.85 MB

english, 2012

16

Theoretical Investigation of the Stepwise Hydrolysis of the [Re 3 (μ-Cl) 3 Cl 9 ] 3- Anion

Liakos, Dimitrios G., Simandiras, Emmanuel D., Psaroudakis, Nikolaos, Mertis, Konstantinos

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 194 KB

english, 2007

17

Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives

Handy, Nicholas C., Gaw, Jeffrey F., Simandiras, Emmanuel D.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1987

Language:

english

File:

PDF, 1.34 MB

english, 1987

18

A theoretical study of the reaction of Ca(4s4p 3 P) with H2

Simandiras, Emmanuel D., Handy, Nicholas C.

Journal:

Journal of the Chemical Society Faraday Transactions 2

Year:

1986

Language:

english

File:

PDF, 402 KB

english, 1986

19

On the necessity of f basis functions for bending frequencies

Simandiras, Emmanuel D., Rice, Julia E., Lee, Timothy J., Amos, Roger D., Handy, Nicholas C.

Journal:

The Journal of Chemical Physics

Year:

1988

Language:

english

File:

PDF, 1017 KB

english, 1988

20

Prediction of Nonclassical Hydrogen Complexes of Nontransition Metals

Nicolaides, Cleanthes A., Simandiras, Emmanuel D.

Journal:

Comments on Inorganic Chemistry

Year:

1996

Language:

english

File:

PDF, 484 KB

english, 1996

21

Tetrathiomolybdate Complexes of Rhodium(I) with Molybdenum–Rhodium Interactions

Xamonaki, Nikoletta, Asimakopoulos, Anastasios, Balafas, Anastasios, Dasenaki, Marilena, Choinopoulos, Ioannis, Coco, Silverio, Simandiras, Emmanuel, Koinis, Spyros

Journal:

Inorganic Chemistry

Year:

2016

Language:

english

File:

PDF, 2.35 MB

english, 2016

22

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

Sarantopoulos, Nikos, Simandiras, Emmanuel D.

Journal:

Inorganica Chimica Acta

Year:

2019

Language:

english

File:

PDF, 1.11 MB

english, 2019

23

On the absence of doubly bonded Te=O groups in TeO2 glass

Papadopoulos, Anastasios G., Tagiara, Nagia S., Simandiras, Emmanuel D., Kamitsos, Efstratios I.

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 911 KB

2020

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