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Third order energy derivative corrections to the Kohn-Sham orbital hardness tensor
Tzonka Mineva
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Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH⋅⋅⋅O Hydrogen Bonds
Tzonka Mineva
,
Eddy Dib
,
Arnold Gaje
,
Hugo Petitjean
,
Jean‐louis Bantigniès
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et al.
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Stability and Structures of Silver Subnanometer Clusters in EMT Zeolite with Maximum Aluminum Content
Chiodo Sandro
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Tzonka Mineva
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hal-01395924v1
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New synthesis routes and catalytic applications of ferrierite crystals. Part 1: 1,8-Diaminooctane as a new OSDA
Enrico Catizzone
,
Massimo Migliori
,
Tzonka Mineva
,
Stijn van Daele
,
Valentin Valtchev
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et al.
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hal-03035145v1
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Realistic Modelling of Dynamics at Nanostructured Interfaces Relevant to Heterogeneous Catalysis
Kevin Rossi
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Tzonka Mineva
,
Jean-Sebastien Filhol
,
Frederik Tielens
,
Hazar Guesmi
Catalysts, 2022, Reactivity and Structural Dynamics of Transition-Metal Nano-Catalysts, 12 (1), pp.52. ⟨10.3390/catal12010052⟩
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Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water
Fernand Louisnard
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Tzonka Mineva
,
Jérôme Cuny
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Structural properties of Y-doped BaZrO3 as a function of dopant concentration and position: A density functional study
Djamila Zeudmi Sahraoui
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Tzonka Mineva
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hal-00806519v1
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Theoretical and Experimental Local Reactivity Parameters of 3‑Substituted Coumarin Derivatives
Nevena I. Petkova
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Rositca D. Nikolova
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Krassimir L. Kostov
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Tzonka Mineva
,
Georgi N. Vayssilov
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Exploring Spin Distribution and Electronic Properties in FeN4-Graphene Catalysts with Edge Terminations
Ismail Can Oguz
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Frederic Jaouen
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Tzonka Mineva
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Recent advances in 14N solid state NMR
Dib Eddy
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Tzonka Mineva
,
Bruno Alonso
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hal-01295010v1
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Structural analysis of phosphatidyl choline lipids and glycerol precursors
Annick Goursot
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Tzonka Mineva
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Sailaja Krishnamurty
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Dennis R. Salahub
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Strutinsky's shell-correction method in the extended Kohn-Sham scheme: Application to the ionization potential, electron affinity, electronegativity and chemical hardness of atoms
Yavor I. Delchev
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Alexander I. Kuleff
,
Jean Maruan
,
Tzonka Mineva
,
F. Zahariev
J.-P. Juline et al. Recent Advances in the Theory of Chemical and Physical Systems, Springer, pp.159, 2006
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hal-00385964v1
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Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications
Fernanda Juarez,
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German Soldano,
,
Elizabeth Santos
,
Hazar Guesmi
,
Frederik Tielens
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et al.
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hal-01395929v1
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Finding the Compromise between Brønsted Acidity and Mesoporosity in Hierarchical ZSM‐5 Zeolites
Lucie Desmurs
,
Claudia Cammarano
,
Gaetan Ramona
,
Robin Gaumard
,
Tzonka Mineva
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et al.
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Effect of Dopant Nature on Structures and Lattice Dynamics of Proton conducting BaZrO3
Sahraoui Djamila Zeudmi
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Tzonka Mineva
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hal-00905537v1
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Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
Jérôme Cuny
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Kseniia Korchagina
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Chemseddine Menakbi
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Tzonka Mineva
Article dans une revue
hal-01510587v1
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Adsorption of ethylene on Si(100)-(2x1) reconstructed surface: molecular modeling and HREELS study
Tzonka Mineva
,
Rachel Nathaniel
,
Krassimir L. Kostov
,
Wolf Widdra
Nanoscience and Nanotechnology, 2006, 5, pp.67
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hal-00386007v1
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Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials
Andrea Zitolo
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Vincent Goellner
,
Vanessa Armel
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Moulay Tahar Sougrati
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Tzonka Mineva
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et al.
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P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction
Fang Luo
,
Aaron Roy
,
Luca Silvioli
,
David Cullen
,
Andrea Zitolo
,
et al.
Article dans une revue
hal-03740635v1
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Understanding Active Sites in Pyrolyzed Fe–N–C Catalysts for Fuel Cell Cathodes by Bridging Density Functional Theory Calculations and 57 Fe Mössbauer Spectroscopy
Tzonka Mineva
,
Ivana Matanovic
,
Plamen Atanassov
,
Moulay Tahar Sougrati
,
Lorenzo Stievano
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et al.
Article dans une revue
hal-02292379v1
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DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)
Sailaja Krishnamurty
,
Milen Stefanov
,
Tzonka Mineva
,
Sylvie Bégu
,
Jean-Marie Devoisselle
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et al.
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deMon2k
Gerald Geudtner
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Patrizia Calaminici
,
Javier Carmona-Espindola
,
J. M. del Campo
,
Victor Daniel Dominguez-Soria
,
et al.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012, 2, pp.548-555. ⟨10.1002/wcms.98⟩
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hal-00756268v1
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Periodic density functional study of Rh and Pd interaction with the (100)MgO surface
Tzonka Mineva
,
Valentin Alexiev
,
Corinne Lacaze-Dufaure
,
Emilia Sicilia
,
Claude Mijoul
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et al.
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hal-00385953v1
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DFT-D Study of N-14 Nuclear Quadrupolar Interactions in Tetra-n-alkyl Ammonium Halide Crystals
Eddy Dib
,
Bruno Alonso
,
Tzonka Mineva
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hal-01011041v1
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14N Solid-State NMR: A sensitive probe of the local order in zeolites
Dib Eddy
,
Tzonka Mineva
,
Philippe Gaveau
,
Bruno Alonso
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hal-00873646v1
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Diffusion of molecules in the bulk of a low density amorphous ice from molecular dynamics simulations
Pierre Ghesquiere
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Tzonka Mineva
,
Dahbia Talbi
,
Patrice Theulé
,
J. A. Noble
,
et al.
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hal-01227607v1
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Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations.
Nicolas Folliet
,
Claire Roiland
,
Sylvie Bégu
,
Anne Aubert
,
Tzonka Mineva
,
et al.
Article dans une revue
hal-00692389v1
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Geometrical and vibrartional features of adsorbed acetylene on Si(100)-(2x1)
Rachel Nathaniel
,
Tzonka Mineva
,
Krassimir L. Kostov
,
Wolf Widdra
Nanoscience and Nanotechnology, 2005, 5, pp.22
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hal-00385967v1
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Regression Machine Learning Models Used to Predict DFT-Computed NMR Parameters of Zeolites
Robin Gaumard
,
Dominik Dragún
,
Jesús Pedroza-Montero
,
Bruno Alonso
,
Hazar Guesmi
,
et al.
Article dans une revue
hal-03669040v1
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Surface chemical states of cellulose, chitin and chitosan studied by density functional theory and high-resolution photoelectron spectroscopy
Krassimir L. Kostov
,
Emmanuel Belamie
,
Bruno Alonso
,
Tzonka Mineva
Bulgarian Chemical Communications, 2018, 50 (Special Issue J), pp.135-146
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