Tzonka Mineva

CNRS Senior Researcher (DR2)

 

About

Institut Charles Gerhardt Montpellier

Tzonka Mineva
Chercheur - DR2, Equipe MACS
Equipe MACS "Matériaux Avancés pour la Catalyse et la Santé",
Institut Charles Gerhardt, UMR 5253 CNRS/ENSCM/UM

240, Avenue du Professeur Emile Jeanbrau, 34090 Montpellier, cedex 5, France


04 67 16 34 68
tzonka.mineva@enscm.fr

Career

 

Diplomas

  • 2017- :CNRS Senior Researcher (DR2) - CNRS : ICGM – Team: Advanced Materials for Catalysis and Health (MACS)
  • 2006-2017; :  CNRS Researcher (CR1) – CNRS : ICGM – Team: Advanced Materials for Catalysis and Health (MACS) 
    Co-leader of the group : "Material and Catalysis" (MatCat)
  • 2003-2006: Senior Researcher (II-degree)  Institute of Catalysis, Bulgarian Academy of Sciences, Sofia, Bulgaria
    Leader of the team "Quantum Chemistry in Catalysis"
  • 1994 - 2003: Researcher (II-I degree) Institute of Catalysis Bulgarian Academy of Sciences, Sofia, Bulgaria
  • 2000-2001 Postdoctoral Reseracher Friz-Haber Institute, Max Planck Society, Berlin, Germany
    Alexander von Humboldt Research Grant
  • 1993-1994: Postdoctoral Researcher Quantum Chemistry Group, Chemistry Department, University of Calabria, Cosenza, Italy.
  • 1990-1993: PhD in Chemistry - Associate Researcher – Institute of Catalysis Bulgarian Academy of Sciences, Sofia, Bulgaria.
    • 2014: Habilitation University of Montpellier 2, Montpellier, France
    • 2003: Habilitation - Bulgarian Academy of Sciences, Attestation Commission of the Bulgarian ministry council, Sofia, Bulgaria.  
    • 1996 : PhD in chemistry - Bulgarian Academy of Sciences, Attestation Commission of the Bulgarian ministry council, Sofia, Bulgaria. 
    • 1988 : Master in Physics   Phaculty of Physics, University of Sofia "Kliment Ohridsky", Sofia, Bulgaria.
  • Patrizia Calaminici and Andreas Koster, CINVESTAV, Mexico
  • Krassimir Kostov, Institute of General and Inorganic Chemistry, Sofia, Bulgaria
  • Thomas Heine, University of Leipzig, Leipzig, Germany
  • Jerome Cuny, Laboratoire de Chimie et Physique Quantiques - UMR5626, Toulouse, France
  • Frederik Jaouen, Institut Charles Gerhardt Montpellier (team AIME), Montpellier
  • Hazar Guesmi, Bruno Alonso, Emmanuel Belamie, Anne Galarnau, Francoise Quignard, Nathalie Tanchaux, Vasile Hulea, Claudia Cammarano - Institut Charles Gerhardt Montpellier (ICGM-team MACS), Montpellier
  • Quantum Mechanics and Modeling (in english), Université de Montpellier 2, Master : Erasmus-Mundus "Master in Materials Science Exploiting Large scale Facilities" - MaMaSELF
  • Quantum Chemistry (in english), Université de Montpellier 2, Master : Erasmus-Mundus : "Master in Materials Science Exploiting Large scale Facilities" - MaMaSELF
 

Research topics

Quantum chemistry density functional theory and multi-scale computations:

  • developments of computational tools to study formation and dynamics of surfactant / inorganic and bioorganique / inorganique interfaces in liquid and solid environments
  • applications to functionalised porous and complex oxide solids in relation to their reactivity in heterogenoues catalysis, and in novel energy devices

 

Research activities

Methodological developments in the frame of quantum chemistry density functional theory (DFT) for computations of DFT reactivity indices, solvent effects, multi-scale computational approaches to study structural properties and dynamics evolutions of organic-inorganic interfaces in porous materials. The computational tools are predominantly included in the deMon2k computer program in the frame of the deMon developers consortium.

Applications of multiscale computational chemistry methods to spectroscopic properties, reactivity and selectivity of functionalised porous oxides, complex oxides and transition-metal nano-particles in various environments for their potential use in heterogeneous catalysis, and in new energy devices.

Theoretical developments and their applications are facilitated by fruitful collaborations with theoretical and experimental groups. Most of the research projects were supported by Bulgarian Science Foundation; Alexander von Humboldt Foundation, NATO, European Commission, ANR.

 

Before ICGM

 

1995

 F. Mele, T. Mineva, N. Russo and M. Toscano. Hydrogen-bonded and van der Waals complexes studied by ArHCl an gaussian density functional method. The case of (HF)2, and Ar2HCl systems.
Theoretica Chimica Acta 1995, 91, 169-177.

T. Mineva, N. Russo and M. Toscano. Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method.
Int. J. Quantum Chem. 1995, 56, 663-668.

T. Mineva, N. Russo, E. Sicilia and M. Toscano. Spectroscopic constants of SiH2, GeH2, SnH2 and their cations and anions from density functional computations.
Int. J. Quantum Chem. 1995, 56, 669-675.

N. Russo, Y. Abashkin, P. Calaminici, T. Mineva, E. Sicilia and M. Toscano. Gaussian density functional method: An alternative tool for the prediction of physico-chemical properties;
In Recent advances in density functional methods (Part I), D.P.Chong (Ed.), World Scientific, Singapore, 1995, 335-367. 

N. Russo, T. Scaramuzza, M. Toscano and T. Mineva. Density functional approach to the study of transition metal cantaining systems;
In Synteses and methodologies in Inorganic Chemistry, Vol. 5, New Compounds and Materials,
S. Daolio, E. Tondello and P.A. Vigato (Eds.), CNR, Rome, 1995, 446-451.

 

1996

N. Neshev, T. Mineva and V. Parvanov. Orbital DFT–HSAB interpretation.
in Proc. 8th Intern. Symp. of Heter. Catal., Varna, A. Andreev, L. Petrov, Ch. Bonev, G. Kadinov, I. Mitov (Eds.), 1996, part I, p.67-72.

T. Mineva, V. Parvanov and N. Neshev. DFT-HSAB orbital hardnesses and related indices of reactivity of H2O, H2S, OH and CO.
in Proc. 8th Intern. Symp. of Heter. Catal., Varna, A. Andreev, L. Petrov, Ch. Bonev, G. Kadinov, I. Mitov (Eds.), 1996, part I, p.79.

N. Russo, M. Toscano and T. Mineva. Metal-ligand interactions in gas-phase and in solution. The density functional point of view;
In Metal-Ligand interactions. Structure and Reactivity, N. Russo and D.R. Salahub (Eds.), Kluwer, Dordrecht, 1996, 453-471.

N. Neshev and T. Mineva. The role of interelectronic interaction in transition metal oxide catalysts;
in Metal-Ligand interactions. Structure and Reactivity. N. Russo and D.R. Salahub (Eds.), Kluwer, Dordrecht, 1996, 361-406.

M. Belcastro, T. Marino, T. Mineva, N. Russo, E. Sicilia and M. Toscano. Density functional theory as a tool for predictions of the properties in molecules with biological and pharmacological significance;
In Theor. Comput. Chem - Modern Density Functional Theory: A Tool For Chemistry, M. Seminario (Ed.), Elsevier Science, 4, 1996, 743-772.

 

1997

T. Mineva and N. Russo, Solvent effects computed with the Gaussian density functional method.
Int. J. Quantum Chem. 1997, 61, 665-671.

E. Sicilia, M. Toscano, T. Mineva and N. Russo. Density functional investigation of molecular geometries, harmonic vibrational frequences, singlet - triplet energy separations, adiabatic ionization potentials and electron affinities of XY2 (X=Si, Ge, Sn; Y=F, Cl) systems.
Int. J. Quantum Chem. 1997, 61, 571-577.

T. Mineva, N. Russo, E. Sicilia and M. Toscano. Density functional potential energy hypersurface and reactivity indices in the isomerization of X3H+ (X=O, S, Se,Te).
JCS Farad. Trans. 1997, 93, 3309-3312.

G. De Luca, T. Mineva, N. Russo, E. Sicilia and M. Toscano. Continuum dielectric models for the solvent and density functional theory: the state-of-the-art;
In Recent advances in density functional methods. Part II; D. Chong (Ed.), World Pub., Singapore, 1997, 41-59.

7. T. Marino, T. Mineva, N. Russo and M. Toscano. Physicochemical properties in vacuo and in solution of some molecules with biological significance from density functional computations;
In Bimolecular Structure and Dynamics., G. Vergoten (Ed), Kluwer, Dordrecht, 1997, 151-178.

1998

T. Mineva, E. Sicilia and N. Russo. Solvation effects on reaction profiles by polarizable continium model coupled with gaussian density functional method.
J. Comput. Chem. 1998, 19, 290-299.

T. Mineva, N. Russo and E. Sicilia. Density functional approach to the hardness evaluation and its use in the study of maximum hardness principle.
J. Am. Chem. Soc 1998, 120, 9053-9058.

T. Mineva, N. Neshev, N. Russo, E. Sicilia and M. Toscano. Density functional orbital reactivity indices. Fundamentals and Applications.
Adv. Quantum. Chem 1998, 33, 273-291.

N. Neshev, E. Proynov and T. Mineva. Electron localization, charge fluctuations and local softness: Real Space and LCGTO Representations in the Kohn-Sham DFT Method.
Bul. Chem. Comm 1998, 30, 482-510.

1999

T. Mineva, N. Russo, E. Sicilia, M. Toscano. Gas-phase properties and Fukui indices of sulfine, Potential energy surface and maximum hardness principle for its protonation process. A density functional study.
Theor. Chem. Accounts 1999, 101, 388-395.

T. Marino, N. Russo, E. Sicilia, M. Toscano, T. Mineva. Density Functional computations and mass spectrometric measurment. Can this coupling enlarge the knowledge of gas-phase chemistry.
Adv. Quantum. Chem 1999, 36, 93-120.

T. Mineva, N. Russo, E. Sicilia. Can molybdenium atom bind with hydrogen molecule. A systematic density functional study.
Bul. Chem. and Industry 1999, 70, 22-26.

T. Mineva, N. Neshev, N. Russo, E. Sicilia and M. Toscano, Geometries, binding energies, ionization potentials, electron affinities and reactivity indices of alkali-metal (Lin and Nan, n=2-5) microclusters. New insigth from density functional investigation;
In Progress in the Physics of Clusters;V. Lakhno (Ed), World Scient., Singapore, 1999, 245-279.

2000

T. Mineva, N. Neshev, N. Russo, E. Sicilia. Structure and properties of Mo-2, Mo-3, Mo-4 clusters studied by the functional compactness method.
Izv Akad Nauk Fiz 2000, 64, 1563-1567.

T.  Mineva, N. Russo, M.Toscano. Odd-even alternation of global hardnesses in the Na-n (n=2-9) clusters.
Int J Quant. Chem. 2000, 80, 105-109.

G. De Luca, T. Marino, T. Mineva, M. Toscano, Conformational behaviour of 1,4-dihydronicotinamide and protonated nicotinamide in vacuo and in solvent: a density functional study.
J Mol Struc-Theochem. 2000, 501, 215-220.

N. Russo, M. Toscano, A. Grand, T Mineva. Proton affinity and protonation sites of aniline. Energetic behavior and density functional reactivity indices.
J Phys Chem A 2000, 104, 4017-4021.

N. Russo, M. Toscano, T. Mineva. The interactions of Al and Al+ with water: Potential energy surface for the dehydrogenation reaction.
Bul. Chem. Industry 2000, 71, 101-105.

T. Marino, T. Mineva, N. Russo, E. Sicilia, M. Toscano. Potential energy surfaces of metal-ligand interactions obtained using density functional heory,
In Metal-Ligand interactions in chemistry, physics and biology. N. Russo and DR Salahub (Eds), Kluwer, Dordrecht, Nato-Asi series C vol. 2000, 546, 207-226.

2001

E. Sicilia, N. Russo, T. Mineva, Correlation between energy, polarizability and hardness profiles in the isomerization reactions of HNO and ClNO.
J. Phys. Chem A, 2001, 105, 442-450.

T. Mineva, V. Parvanov, I. Petrov, N. Neshev, N. Russo. Fukui indices from perturbed Kohn-Sham orbitals and from Mayer atomic valences.
J. Phys. Chem. A 2001, 105, 1959-1967.

C. Lacaze-Dufaure, T. Mineva, N. Russo. On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6.
J. Comput. Chem. 2001, 22, 1557-1564.

C. Lacaze- Dufaure, T. Mineva, N. Russo. Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer.
Int. J. Quantum Chem. 2001, 85, 162-170.

T. Mineva, A. Goursot, C. Daul, Atomic multiplet energies from density functional calculations. Chem. Phys. Lett. 2001, 350, 147-154.

T. Mineva, N. Russo, H.-J. Freund. CO interaction with small rhodium clusters: Spectroscopic properties and bonding analysis.
J. Phys. Chem. A 2001, 105, 10723-10730.
2002

G. De Luca, N. Russo, E. Sicilia, T. Mineva, On the hardness evaluation in solvent for neutral and charged systems.
J. Am. Chem. Soc. 2002, 124, 1494-1499.

A. I. Kuleff, Ya. I. Delchev, P. Tz. Yotov, Tz. Mineva and J. Maruani, A formulation of Strutinsky’s method for atomic systems in the extended Kohn-Sham scheme.
Int. J. Quantum. Chem. 2002, 89, 217-226.

2004

A. Fouqueau, S. Mer, M. E. Casida, L. M. L. Daku, A. Hauser, T. Mineva, F. Neese, Comparison of density functionals for energy and structural differences between the high [5T2g:(t2g)4(eg)2] and low [1A1g:(t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+.
J. Chem. Phys. 2004,120, 9473-9486.

Ya. I. Delchev, A. I. Kuleff P. Tz. Mineva, E. Zahariev and J. Maruani, Strutinsky’s shell-correction  method in the extended Kohn-Sham scheme for the investigation of binding energies of atoms and cations in the ground state.
Int. J. Quantum. Chem. 2004, 99, 265-276.

T. Mineva and T. Heine. Efficient computation of density functional orbitally resolved reactivity indices.
J. Phys. Chem. A 2004, 108, 11086-11091.

2005

G. Madjarova., A. Tadjer, Tz. P. Cholakova, A. A. Dobrev and T. Mineva, Selectivity descriptors for the Michael addition reaction as obtained from density functional based approaches.
J. Phys. Chem A 2005, 109, 387-393.

T. Mineva. Third order energy derivative corrections to the Kohn-Sham orbital hardness tensor.
J. Chem. Sci. 2005,117, 485–490.

R. Nathaniel, T. Mineva, K.L. Kostov and W. Widdra, Geometrical and vibrartional features of adsorbed acetylene on Si(100)-(2x1).
Nanoscience and Nanotechnology 2005, 5, 20-22.

 

2006

T. Mineva and T. Heine, Orbital hardness tensors from Hydrogen through Xenon from Kohn-Sham perturbed orbitals.
Int. J. Quantum Chem. 2006,106, 1396-1405.

R. Nathaniel, T. Mineva, R. Nikolova and A. Bojilova. Density functional study of the interaction of 3-(?-bromoacetyl)coumarin with phosphites.
Int. J. Quantum Chem. 2006, 106, 1357-1366.

T. Mineva. Selectivity study from the density functional local reactivity indices.
Theochem 2006, 762, 79-86.

T. Mineva, R. Nathaniel, K.L. Kostov and W. Widdra. Two bonding configurations of acetylene on Si(001)-(2x1): A combined HREELS and DFT study.
J. Chem. Phys. 2006, 125, 194712-1-12.

G.N Vayssilov, T. Mineva. Preface: Proceedings from the Second Humboldt Conference on Computational Chemistry.
Int. J. Quantum. Chem. 2006, 106, 1285-1285. (editorial)

R. Nathaniel, T. Mineva, K.L. Kostov and W. Widdra. Adsorption of ethylene on Si(100)-(2x1) reconstructed surface: molecular modeling and HREELS study.
Nanoscience and Nanotechnology 2006, 5, 67.

Y. I. Delchev, A.I. Kuleff, J. Maruani, T. Mineva, F. Zahariev. Strutinsky's shell-correction method in the extended Kohn-Sham scheme: Application to the ionization potential, electron affinity, electronegativity and chemical hardness of atoms;
In Recent Advances in the Theory of Chemical and Physical Systems, Ed. J.-P. Juline et al., Springer, Netherland 2006, p.159-176.


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  • T. Mineva, A. Goursot and C. Daul
    Atomic multiplet energies from density functional calculations,
    Chem. Phys. Lett. 2001, 350, 147-154

Institut Charles Gerhardt Montpellier - Direction

UMR 5253 - CNRS/UM/ENSCM
  • Université de Montpellier
  • Place Eugène Bataillon
  • CC 1700 - Bâtiment 17 -1er étage
  • Tel: +33 (0)4 67 14 93 50
  • Email: direction@icgm.fr
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