TPCI/NHRF

About Team Collaborations Publications

We investigate theoretical aspects of transition metals and their complexes, addressing matters of electronic structure, bonding, reactivity and reaction mechanisms. Some classical reactions and mechanisms are elucidated, and novel compounds with interesting properties are investigated.

Current Members

Dr. E. D. Simandiras, Senior Researcher

Internal

Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation
Dr. G. Mousdis, Research Director

National

Professor Nikolaos Psaroudakis
Department of Chemistry, University of Athens

Professor Spyridon Koinis (now retired)
Department of Chemistry, University of Athens

Emeritus Professor Konstantinos Mertis
Department of Chemistry, University of Athens

Nikolaos Sarantopoulos
Hellenic Police Forensic Science Division

International

Dr Dimitrios Liakos
Max Planck Institut fur Kohlenforschung, Mulheim an der Ruhr, Germany

Past collaborators

Alexios Thymiopoulos (PhD student 2013-2019)
Anna Vogiatzi (PhD student 2013-2019)
Elena Charalampous (PhD student 2017-present)
Anastasios Balafas (MSc student)
Metaxia Tsakiroglou (PhD student)

2021-2018

Papadopoulos, A. G.; Tagiara, N. S.; Simandiras, E. D.; Kamitsos, E. I., On the Absence of Doubly Bonded Te=O Groups in TeO2 Glass. Journal of Physical Chemistry B 2020, 124 (27), 5746-5753
DOI: https://doi.org/10.1021/acs.jpcb.0c02499
Alderman, O. L. G.; Benmore, C. J.; Feller, S.; Kamitsos, E. I.; Simandiras, E. D.; Liakos, D. G.; Jesuit, M.; Boyd, M.; Packard, M.; Weber, R., Short-Range Disorder in TeO2 Melt and Glass. Journal of Physical Chemistry Letters 2020, 11 (2), 427-431
DOI: https://doi.org/10.1021/acs.jpclett.9b03231
Alderman, O. L. G.; Benmore, C. J.; Feller, S.; Kamitsos, E. I.; Simandiras, E. D.; Liakos, D. G.; Jesuit, M.; Boyd, M.; Packard, M.; Weber, R., Short-Range Disorder in TeO2 Melt and Glass (vol 11, pg 427, 2020). Journal of Physical Chemistry Letters 2020, 11 (4), 1377-1377
DOI: https://doi.org/10.1021/acs.jpclett.0c00336
Thimiopoulos, A.; Vogiatzi, A.; Simandiras, E. D.; Mousdis, G. A.; Psaroudakis, N., Synthesis, characterization and DFT analysis of new phthalocyanine complexes containing sulfur rich substituents. Inorg. Chim. Acta 2019, 488, 170-181
DOI: https://doi.org/10.1016/j.ica.2019.01.010
Thimiopoulos, A.; Simandiras, E. D.; Psaroudakis, N., Asymmetric phthalocyanines (A(3)B type) containing aminophenoxy and hydroxyphenyl-diazenyl-phenoxy substituents. Inorg. Chim. Acta 2019, 498, 119105
DOI: https://doi.org/10.1016/j.ica.2019.119105
Sarantopoulos, N.; Simandiras, E. D., A computational investigation of stereochemical preferences in the oxidative addition of allylic substrates on Mo(CO)(3)L: L = (S,S)-(2-pyridinecarboxamide)-(2-phenylcarboxamide)-1,2-cyclohexane. Inorg. Chim. Acta 2019, 489, 164-169
DOI: https://doi.org/10.1016/j.ica.2019.02.013

2017-2013

Tagiara, N. S.; Palles, D.; Simandiras, E. D.; Psycharis, V.; Kyritsis, A.; Kamitsos, E. I., Synthesis, thermal and structural properties of pure TeO2 glass and zinc-tellurite glasses. Journal of Non-Crystalline Solids 2017, 457, 116-125
DOI: https://doi.org/10.1016/j.jnoncrysol.2016.11.033
Xamonaki, N.; Asimakopoulos, A.; Balafas, A.; Dasenaki, M.; Choinopoulos, I.; Coco, S.; Simandiras, E.; Koinis, S., Tetrathiomolybdate Complexes of Rhodium(I) with Molybdenum-Rhodium Interactions. Inorganic Chemistry 2016, 55 (10), 4771-4781
DOI: https://doi.org/10.1021/acs.inorgchem.6b00072
Thimiopoulos, A.; Vogiatzi, A.; Simandiras, E. D.; Mousdis, G. A.; Psaroudakis, N., Synthesis, characterization and theoretical studies of novel phthalocyanine complexes. Inorg. Chim. Acta 2014, 412, 121-127
DOI: https://doi.org/10.1016/j.ica.2013.11.040
Simandiras, E. D.; Liakos, D. G.; Psaroudakis, N.; Mertis, K., Kubas complexes extended to four centers; a theoretical prediction of novel dihydrogen coordination in bimetallic tungsten and molybdenum compounds. J. Organomet. Chem. 2014, 766, 67-72
DOI: https://doi.org/10.1016/j.jorganchem.2014.05.007
Simandiras, E. D.; Psaroudakis, N.; Mertis, K., 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. Polyhedron 2013, 54, 173-179
DOI: https://doi.org/10.1016/j.poly.2013.02.019
Simandiras, E. D.; Liakos, D. G., Theoretical prediction of new Kubas four centre H-2 complexes involving dimolybdate clusters. Chemical Physics Letters 2013, 583, 18-22
DOI: https://doi.org/10.1016/j.cplett.2013.07.072

2012-2005

Simandiras, E. D.; Tsakiroglou, M.; Psaroudakis, N.; Liakos, D. G.; Mertis, K., Theoretical Elucidation of a Classic Reaction: Protonation of the Quadruple Bond of the Octachlorodimolybdate(II,II) Mo2Cl8 (4-) Anion. Inorganic Chemistry 2012, 51 (1), 258-266
DOI: https://doi.org/10.1021/ic2016325
Choinopoulos, I.; Papageorgiou, I.; Coco, S.; Simandiras, E.; Koinis, S., Modification of Wilkinson's catalyst with triphenyl phosphite: Synthesis, structure, P-31 NMR and DFT study of trans- RhCl(P(OPh)(3))(PPh3)(2). Polyhedron 2012, 45 (1), 255-261
DOI: https://doi.org/10.1016/j.poly.2012.06.086
Liakos, D. G.; Simandiras, E. D., Structural properties of lithium metaphosphate glasses by ab initio molecular electronic structure calculations. Journal of Non-Crystalline Solids 2008, 354 (14), 1569-1574 10.
DOI: https://doi.org/10.1016/j.jnoncrysol.2007.08.077
Liakos, D. G.; Simandiras, E. A., Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glass. J. Phys. Chem. A 2008, 112 (34), 7881-7886
DOI: https://doi.org/10.1021/jp711332k
Liakos, D. G.; Simandiras, E. D.; Psaroudakis, N.; Mertis, K., Theoretical investigation of the stepwise hydrolysis of the Re-3(mu-Cl)(3)Cl-9 (3-) anion. Inorganic Chemistry 2007, 46 (6), 2167-2172
DOI: https://doi.org/10.1021/ic061862p

2004-1995

Simandiras, E. D.; Liakos, D. G., Theoretical study of glass systems using ab initio molecular electronic structure theory. I. Lithium metaphosphate glass. J. Phys. Chem. A 2004, 108 (17), 3854-3858
DOI: https://doi.org/10.1021/jp035819o
Psaroudakis, N.; Mertis, K.; Liakos, D. G.; Simandiras, E. D., 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. Chemical Physics Letters 2003, 369 (3-4), 490-494
DOI: https://doi.org/10.1016/s0009-2614(02)02045-6
Nicolaides, C. A.; Simandiras, E. D., Prediction of nonclassical hydrogen complexes of nontransition metals. Comments on Inorganic Chemistry 1996, 18 (2), 65-75
DOI: https://doi.org/10.1080/02603599608032714
Simandiras, E. D.; Nicolaides, C. A., PREDICTION AND CHARACTERIZATION OF MAGNESIUM FLUORIDE DIMERS AND THEIR NONCLASSICAL HYDROGEN COMPLEXES. Chemical Physics Letters 1994, 223 (3), 233-239
DOI: https://doi.org/10.1016/0009-2614(94)00452-8
Nicolaides, C. A.; Simandiras, E. D., PREDICTION OF NONTRANSITION-METAL HYDROGEN COMPLEXES. Chemical Physics Letters 1992, 196 (1-2), 213-219
DOI: https://doi.org/10.1016/0009-2614(92)85956-b
Simandiras, E. D.; Nicolaides, C. A., NONCLASSICAL HYDROGEN COMPLEXES OF THE ALKALINE-EARTHS. Chemical Physics Letters 1991, 185 (5-6), 529-534
DOI: https://doi.org/10.1016/0009-2614(91)80255-v
Valtazanos, P.; Simandiras, E. D.; Nicolaides, C. A., STRUCTURE AND VIBRATIONAL ANALYSIS OF PROTONATED HYDROGEN-PEROXIDE. Chemical Physics Letters 1989, 156 (2-3), 240-244
DOI: https://doi.org/10.1016/s0009-2614(89)87127-1
Simandiras, E. D.; Rice, J. E.; Lee, T. J.; Amos, R. D.; Handy, N. C., ON THE NECESSITY OF F BASIS FUNCTIONS FOR BENDING FREQUENCIES. Journal of Chemical Physics 1988, 88 (5), 3187-3195
DOI: https://doi.org/10.1063/1.453963
Simandiras, E. D.; Handy, N. C.; Amos, R. D., CORRELATED ABINITIO HARMONIC FREQUENCIES AND INFRARED INTENSITIES FOR FURAN, PYRROLE, AND THIOPHENE. Journal of Physical Chemistry 1988, 92 (7), 1739-1742
DOI: https://doi.org/10.1021/j100318a008
Simandiras, E. D.; Amos, R. D.; Handy, N. C.; Lee, T. J.; Rice, J. E.; Remington, R. B.; Schaefer, H. F., 2ND-ORDER PERTURBATION-THEORY AND CONFIGURATION-INTERACTION THEORY APPLIED TO MEDIUM-SIZED MOLECULES - CYCLOPROPANE, ETHYLENIMINE, ETHYLENE-OXIDE, FLUOROETHANE, AND ACETALDEHYDE. Journal of the American Chemical Society 1988, 110 (5), 1388-1393
DOI: https://doi.org/10.1021/ja00213a010
Alberts, I. L.; Handy, N. C.; Simandiras, E. D., THE STRUCTURE AND HARMONIC VIBRATIONAL FREQUENCIES OF THE WEAKLY BOUND COMPLEXES FORMED BY HF WITH CO, CO2 AND N2O. Theor. Chim. Acta 1988, 74 (5), 415-428
DOI: https://doi.org/10.1007/bf01025842
Simandiras, E. D.; Handy, N. C.; Amos, R. D., ON THE HIGH-ACCURACY OF MP2-OPTIMIZED GEOMETRIES AND HARMONIC FREQUENCIES WITH LARGE BASIS-SETS. Chemical Physics Letters 1987, 133 (4), 324-330
DOI: https://doi.org/10.1016/0009-2614(87)87076-8
Simandiras, E. D.; Gaw, J. F.; Handy, N. C., THE STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE ARH3+ ION AND ITS ISOTOPOMERS. Chemical Physics Letters 1987, 141 (3), 166-174
DOI: https://doi.org/10.1016/0009-2614(87)85003-0
Simandiras, E. D.; Amos, R. D.; Handy, N. C., THE ANALYTIC EVALUATION OF 2ND-ORDER MOLLER-PLESSET (MP2) DIPOLE-MOMENT DERIVATIVES. Chemical Physics 1987, 114 (1), 9-20
DOI: https://doi.org/10.1016/0301-0104(87)80015-0
Handy, N. C.; Gaw, J. F.; Simandiras, E. D., ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES. Journal of the Chemical Society-Faraday Transactions Ii 1987, 83, 1577-1593
DOI: https://doi.org/10.1039/f29878301577
Amos, R. D.; Gaw, J. F.; Handy, N. C.; Simandiras, E. D.; Somasundram, K., HYDROGEN-BONDED COMPLEXES INVOLVING HF AND HCL - THE EFFECTS OF ELECTRON CORRELATION AND ANHARMONICITY. Theor. Chim. Acta 1987, 71 (1), 41-57
DOI: https://doi.org/10.1007/bf00538480
Simandiras, E. D.; Handy, N. C., A THEORETICAL-STUDY OF THE REACTION OF CA(4S4P3P) WITH H-2. Journal of the Chemical Society-Faraday Transactions Ii 1986, 82, 269-274
DOI: https://doi.org/10.1039/f29868200269
Handy, N. C.; Amos, R. D.; Gaw, J. F.; Rice, J. E.; Simandiras, E. D., THE ELIMINATION OF SINGULARITIES IN DERIVATIVE CALCULATIONS. Chemical Physics Letters 1985, 120 (2), 151-158
DOI: https://doi.org/10.1016/0009-2614(85)87031-7