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Tzonka Mineva
Tzonka Mineva
Institut Charles Gerhardt Montpellier, UMR5253 CNRS/ENSCM/UM
Dirección de correo verificada de enscm.fr
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Identification of catalytic sites for oxygen reduction in iron-and nitrogen-doped graphene materials
A Zitolo, V Goellner, V Armel, MT Sougrati, T Mineva, L Stievano, E Fonda, ...
Nature materials 14 (9), 937-942, 2015
14932015
Identification of catalytic sites in cobalt-nitrogen-carbon materials for the oxygen reduction reaction
A Zitolo, N Ranjbar-Sahraie, T Mineva, J Li, Q Jia, S Stamatin, ...
Nature communications 8 (1), 1-11, 2017
3702017
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 …
FN A. Fouqueau, S. Mer, M. E. Casida, L. M. L. Daku, A. Hauser, T. Mineva
Journal of Chemical Physics 120, 9473-9486, 2004
1952004
Identification of durable and non-durable FeNx sites in Fe–N–C materials for proton exchange membrane fuel cells
J Li, MT Sougrati, A Zitolo, JM Ablett, IC Oğuz, T Mineva, I Matanovic, ...
Nature Catalysis 4 (1), 10-19, 2021
1572021
DeMon2k
G Geudtner, P Calaminici, J Carmona‐Espíndola, JM del Campo, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 548-555, 2012
1462012
P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction
F Luo, A Roy, L Silvioli, DA Cullen, A Zitolo, MT Sougrati, IC Oguz, ...
Nature Materials 19 (11), 1215-1223, 2020
1302020
Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations
P Agulhon, V Markova, M Robitzer, F Quignard, T Mineva
Biomacromolecules 13 (6), 1899-1907, 2012
1252012
Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57Fe Mössbauer …
T Mineva, I Matanovic, P Atanassov, MT Sougrati, L Stievano, ...
ACS Catalysis 9 (10), 9359-9371, 2019
1182019
Density-functional approach to hardness evaluation and its use in the study of the maximum hardness principle
T Mineva, E Sicilia, N Russo
Journal of the American Chemical Society 120 (35), 9053-9058, 1998
1111998
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
T Mineva, N Russo, E Sicilia
Journal of computational chemistry 19 (3), 290-299, 1998
1091998
Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
M Rapacioli, F Spiegelman, D Talbi, T Mineva, A Goursot, T Heine, ...
The Journal of chemical physics 130 (24), 244304, 2009
1062009
Interaction between n-Alkane Chains:  Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes
A Goursot, T Mineva, R Kevorkyants, D Talbi
Journal of Chemical Theory and Computation 3 (3), 755-763, 2007
1032007
Proton affinity and protonation sites of aniline. Energetic behavior and density functional reactivity indices
N Russo, M Toscano, A Grand, T Mineva
The Journal of Physical Chemistry A 104 (17), 4017-4021, 2000
922000
Fukui indices from perturbed kohn− sham orbitals and regional softness from mayer atomic valences
T Mineva, V Parvanov, I Petrov, N Neshev, N Russo
The Journal of Physical Chemistry A 105 (10), 1959-1967, 2001
892001
On the hardness evaluation in solvent for neutral and charged systems
G De Luca, E Sicilia, N Russo, T Mineva
Journal of the American Chemical Society 124 (7), 1494-1499, 2002
752002
Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations
N Folliet, C Roiland, S Bégu, A Aubert, T Mineva, A Goursot, K Selvaraj, ...
Journal of the American Chemical Society 133 (42), 16815-16827, 2011
712011
Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine)
S Krishnamurty, M Stefanov, T Mineva, S Bégu, JM Devoisselle, ...
The Journal of Physical Chemistry B 112 (42), 13433-13442, 2008
472008
Diffusion of molecules in the bulk of a low density amorphous ice from molecular dynamics simulations
P Ghesquiere, T Mineva, D Talbi, P Theulé, JA Noble, T Chiavassa
Physical Chemistry Chemical Physics 17 (17), 11455-11468, 2015
462015
Correlation between energy, polarizability, and hardness profiles in the isomerization reaction of HNO and ClNO
E Sicilia, N Russo, T Mineva
The Journal of Physical Chemistry A 105 (2), 442-450, 2001
462001
ZSM-5 Zeolite: Complete Al bond connectivity and implications on structure formation from solid-state NMR and quantum chemistry calculations
E Dib, T Mineva, E Veron, V Sarou-Kanian, F Fayon, B Alonso
The Journal of Physical Chemistry Letters 9 (1), 19-24, 2018
352018
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