| 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 | 1911 | 2015 |
| 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), 957, 2017 | 511 | 2017 |
| 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 | 422 | 2021 |
| 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 | 306 | 2020 |
| 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 | 209 | 2004 |
| 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 | 196 | 2019 |
| DeMon2k G Geudtner, P Calaminici, J Carmona‐Espíndola, JM del Campo, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 548-555, 2012 | 195 | 2012 |
| 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 | 185 | 2012 |
| 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 | 125 | 1998 |
| 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 | 123 | 2007 |
| 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), 2009 | 119 | 2009 |
| 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 | 115 | 1998 |
| 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 | 95 | 2000 |
| 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 | 90 | 2001 |
| 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 | 82 | 2002 |
| 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 | 81 | 2011 |
| 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 | 60 | 2015 |
| 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 | 52 | 2008 |
| 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 | 51 | 2018 |
| Complexation of trivalent metal cations to mannuronate type alginate models from a density functional study C Menakbi, F Quignard, T Mineva The Journal of Physical Chemistry B 120 (15), 3615-3623, 2016 | 47 | 2016 |
