Tzonka Mineva: search on Z-Library

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1

Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials

Zitolo, Andrea, Goellner, Vincent, Armel, Vanessa, Sougrati, Moulay-Tahar, Mineva, Tzonka, Stievano, Lorenzo, Fonda, Emiliano, Jaouen, Frédéric

Journal:

Nature Materials

Year:

2015

Language:

english

File:

PDF, 892 KB

english, 2015

2

Zeolite structure direction: identification, strength and involvement of weak CH…O hydrogen bonds

Mineva, Tzonka, Dib, Eddy, Gaje, Arnold, Petitjean, Hugo, Bantignies, Jean-Louis, Alonso, Bruno

Journal:

Year:

2019

Language:

english

File:

PDF, 2.39 MB

english, 2019

3

Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 56 KB

english, 2005

4

Structure of Alginate Gels: Interaction of Diuronate Units with Divalent Cations from Density Functional Calculations

Agulhon, Pierre, Markova, Velina, Robitzer, Mike, Quignard, Françoise, Mineva, Tzonka

Journal:

Biomacromolecules

Year:

2012

Language:

english

File:

PDF, 575 KB

english, 2012

5

Perspectives in 1H, 14N and 81Br solid-state NMR studies of interfaces in materials textured by self-assembled amphiphiles

Bruno Alonso, Tzonka Mineva, Plinio Innocenzi, Gregor Trimmel, Kurt Stubenrauch, Inna Melnyk, Yuriy Zub, Franck Fayon, Pierre Florian, Dominique Massiot

Journal:

Comptes Rendus Chimie

Year:

2010

Language:

english

File:

PDF, 1.92 MB

english, 2010

6

Complexation of Trivalent Metal Cations to Mannuronate Type Alginate Models from a Density Functional Study

Menakbi, Chemseddine, Quignard, Françoise, Mineva, Tzonka

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 740 KB

english, 2016

7

Understanding active sites in pyrolyzed Fe-N-C catalysts for fuel cell cathodes by bridging density functional theory calculations and 57 Fe Mössbauer Spectroscopy

Mineva, Tzonka, Matanovic, Ivana, Atanassov, Plamen, Sougrati, Moulay Tahar, Stievano, Lorenzo, Clémancey, Martin, Kochem, Amélie, Latour, Jean-Marc, Jaouen, Frederic

Journal:

Year:

2019

Language:

english

File:

PDF, 836 KB

english, 2019

8

P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction

Luo, Fang, Roy, Aaron, Silvioli, Luca, Cullen, David A., Zitolo, Andrea, Sougrati, Moulay Tahar, Oguz, Ismail Can, Mineva, Tzonka, Teschner, Detre, Wagner, Stephan, Wen, Ju, Dionigi, Fabio, Kramm, Ulr

Journal:

Nature Materials

Year:

2020

File:

PDF, 2.03 MB

2020

9

Insights into the Oxygen-Based Ligand of the Low pH Component of the Cu 2+ -Amyloid-β Complex

Gomez-Castro, Carlos Z., Vela, Alberto, Quintanar, Liliana, Grande-Aztatzi, Rafael, Mineva, Tzonka, Goursot, Annick

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.31 MB

english, 2014

10

Sodalite cages of EMT zeolite confined neutral molecular-like silver clusters

Dong, Biao, Retoux, Richard, de Waele, Vincent, Chiodo, Sandro G., Mineva, Tzonka, Cardin, Julien, Mintova, Svetlana

Journal:

Microporous and Mesoporous Materials

Year:

2017

Language:

english

File:

PDF, 3.38 MB

english, 2017

11

14N: A Sensitive NMR Probe for the Study of Surfactant–Oxide Interfaces

Mineva, Tzonka, Gaveau, Philippe, Galarneau, Anne, Massiot, Dominique, Alonso, Bruno

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 2.25 MB

english, 2011

12

14 N and 81 Br Quadrupolar Nuclei as Sensitive NMR Probes of n -Alkyltrimethylammonium Bromide Crystal Structures. An Experimental and Theoretical Study

Alonso, Bruno, Massiot, Dominique, Florian, Pierre, Paradies, Henrich H., Gaveau, Philippe, Mineva, Tzonka

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 2.54 MB

english, 2009

13

Density Functional Study of Pd 13 Magnetic Isomers in Gas-Phase and on (100)-TiO 2 Anatase

Gantassi, Oussama, Menakbi, Chemseddine, Derbel, Najoua, Guesmi, Hazar, Mineva, Tzonka

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.06 MB

english, 2015

14

CO Interaction with Small Rhodium Clusters from Density Functional Theory: Spectroscopic Properties and Bonding Analysis

Mineva, Tzonka, Russo, Nino, Freund, Hans-Joachim

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

15

Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications

Juarez, Fernanda, Soldano, German, Santos, Elizabeth, Guesmi, Hazar, Tielens, Frederik, Mineva, Tzonka

Journal:

Year:

2016

Language:

english

File:

PDF, 2.27 MB

english, 2016

16

Synergistic Sorption of Mixed Solvents in Wood Cell Walls: Experimental and Theoretical Approach

Aguilera‐Segura, Sonia Milena, Bossu, Julie, Corn, Stéphane, Trens, Philippe, Mineva, Tzonka, Le Moigne, Nicolas, Di Renzo, Francesco

Journal:

Macromolecular Symposia

Year:

2019

Language:

english

File:

PDF, 1.46 MB

english, 2019

17

Molecular Insight into the Cosolvent Effect on LigninâCellulose Adhesion

Aguilera-Segura, Sonia Milena, Di Renzo, Francesco, Mineva, Tzonka

Journal:

Year:

2020

File:

PDF, 5.20 MB

2020

18

Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet-triplet energy separations, adiabatic ionization potentials, and electron affinities of XY2 (X = Si, Ge, Sn; Y = F, Cl) systems

Emilia Sicilia, Marirosa Toscano, Tzonka Mineva, Nino Russo

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 147 KB

english, 1997

19

On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6

Corinne Lacaze-Dufaure, Tzonka Mineva, Nino Russo

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 138 KB

english, 2001

20

New synthesis routes and catalytic applications of ferrierite crystals. Part 2: The effect of OSDA type on zeolite properties and catalysis

Catizzone, Enrico, Migliori, Massimo, Mineva, Tzonka, van Daele, Stijn, Valtchev, Valentin, Giordano, Girolamo

Journal:

Microporous and Mesoporous Materials

Year:

2020

File:

PDF, 1.85 MB

2020

21

Density functional study of the interaction of 3-(ω-bromoacetyl)coumarin with phosphites

Rachel Nathaniel, Tzonka Mineva, Rositca Nikolova, Anka Bojilova

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 230 KB

english, 2006

22

Structural properties of Y-doped BaZrO3 as a function of dopant concentration and position: A density functional study

Sahraoui, D. Zeudmi, Mineva, Tzonka

Journal:

Solid State Ionics

Year:

2013

Language:

english

File:

PDF, 2.29 MB

english, 2013

23

Application of vibrational correlation formalism to internal conversion rate: Case study of Cu n (n = 3, 6, and 9) and H 2 /Cu 3

Chiodo, Sandro Giuseppe, Mineva, Tzonka

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.54 MB

english, 2015

24

Self consistent reaction field theory of solvent effects in the framework of Gaussian density functional method

Tzonka Mineva, Nino Russo, Marirosa Toscano

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 450 KB

english, 1995

25

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method

Mineva, Tzonka, Russo, Nino, Sicilia, Emilia

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 219 KB

english, 1998

26

Spectroscopic constants of SiH2, GeH2, SnH2, and their cations and anions from density functional computations

Tzonka Mineva, Nino Russo, Emilia Sicilia, Marirosa Toscano

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 498 KB

english, 1995

27

Niobium-chloride octahedral clusters as building units for larger frameworks

Kuc, Agnieszka, Heine, Thomas, Mineva, Tzonka

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.03 MB

english, 2012

28

Density functional potential-energy hypersurface and reactivity indices in the isomerization of X3H+ (X=O, S, Se, Te)

Mineva, Tzonka, Russo, Nino, Sicilia, Emilia, Toscano, Marirosa

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 321 KB

english, 1997

29

Theoretical and Experimental Local Reactivity Parameters of 3-Substituted Coumarin Derivatives

Petkova, Nevena I., Nikolova, Rositca D., Kostov, Krassimir L., Mineva, Tzonka, Vayssilov, Georgi N.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.10 MB

english, 2014

30

New synthesis routes and catalytic applications of ferrierite crystals. Part 1: 1,8-Diaminooctane as a new OSDA

Catizzone, Enrico, Migliori, Massimo, Mineva, Tzonka, van Daele, Stijn, Valtchev, Valentin, Giordano, Girolamo

Journal:

Microporous and Mesoporous Materials

Year:

2020

Language:

english

File:

PDF, 1.80 MB

english, 2020

31

Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer

Corinne Lacaze-Dufour, Tzonka Mineva, Nino Russo

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

32

14N solid-state NMR: a sensitive probe of the local order in zeolites

Dib, Eddy, Mineva, Tzonka, Gaveau, Philippe, Alonso, Bruno

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.21 MB

english, 2013

33

Orbital hardness tensors from hydrogen through xenon from Kohn–Sham perturbed orbitals

Tzonka Mineva, Thomas Heine

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 188 KB

english, 2006

34

Preface: Third Humboldt Conference on Computational Chemistry

Georgi Vayssilov, Tzonka Mineva

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 46 KB

english, 2007

35

Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)2, ArHCl and Ar2HCl systems

Franca Mele, Tzonka Mineva, Nino Russo, Marirosa Toscano

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1995

Language:

english

File:

PDF, 464 KB

english, 1995

36

Interaction between n -Alkane Chains: Applicability of the Empirically Corrected Density Functional Theory for Van der Waals Complexes †

Goursot, Annick, Mineva, Tzonka, Kevorkyants, Ruslan, Talbi, Dahbia

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 211 KB

english, 2007

37

Structural analysis of phosphatidyl choline lipids and glycerol precursors

Goursot, Annick, Mineva, Tzonka, Krishnamurty, Sailaja, Salahub, Dennis R.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 357 KB

english, 2009

38

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

Rapacioli, Mathias, Spiegelman, Fernand, Talbi, Dahbia, Mineva, Tzonka, Goursot, Annick, Heine, Thomas, Seifert, Gotthard

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 518 KB

english, 2009

39

Sponge Mesoporous Silica Formation Using Disordered Phospholipid Bilayers as Template

Galarneau, Anne, Sartori, Federica, Cangiotti, Michela, Mineva, Tzonka, Renzo, Francesco Di, Ottaviani, M. Francesca

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 3.52 MB

english, 2010

40

Intermolecular interactions in AST zeolites through 14 N NMR and DFT calculations

Dib, Eddy, Freire, Mélanie, Pralong, Valérie, Mineva, Tzonka, Alonso, Bruno

Journal:

Acta Crystallographica Section C Structural Chemistry

Year:

2017

Language:

english

File:

PDF, 353 KB

english, 2017

41

Equilibrium Au-Pd(100) Surface Structures Under CO Pressure: Energetic Stabilities and Phase Diagrams

Oguz, Ismail Can, Mineva, Tzonka, Creuze, Jerome, Guesmi, Hazar

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.76 MB

english, 2018

42

High performance of PtCu@TiO 2 nanocatalysts toward methanol oxidation reaction: from synthesis to molecular picture insight

Dimitrova, Nina, Dhifallah, Marwa, Mineva, Tzonka, Boiadjieva-Scherzer, Tzvetanka, Guesmi, Hazar, Georgieva, Jenia

Journal:

Year:

2019

Language:

english

File:

PDF, 994 KB

english, 2019

43

ZSM-5 Zeolite: Complete Al Bond Connectivity and Implications on Structure Formation from Solid-State NMR and Quantum Chemistry Calculations

Dib, Eddy, Mineva, Tzonka, Veron, Emmanuel, Sarou-Kanian, Vincent, Fayon, Franck, Alonso, Bruno

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 2.24 MB

english, 2017

44

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabel

Journal:

Year:

2019

Language:

english

File:

PDF, 6.47 MB

english, 2019

45

Efficient Computation of Density-Functional Orbitally Resolved Reactivity Indices

Mineva, Tzonka, Heine, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 64 KB

english, 2004

46

Preface

Georgi Vayssilov, Tzonka Mineva

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 38 KB

english, 2006

47

Drug nano-domains in spray-dried ibuprofen–silica microspheres

Fatnassi, Mohamed, Tourné-Péteilh, Corine, Mineva, Tzonka, Devoisselle, Jean-Marie, Gaveau, Philippe, Fayon, Franck, Alonso, Bruno

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

48

NMR characterization of dilauroyl phosphatidylcholine in adsorbed monolayers at fluid interfaces studied by multiscale computations

Tsoneva, Yana, Tadjer, Alia, Mineva, Tzonka

Journal:

International Journal of Quantum Chemistry

Year:

2016

Language:

english

File:

PDF, 812 KB

english, 2016

49

Structures, intermolecular interactions, and chemical hardness of binary water–organic solvents: a molecular dynamics study

Aguilera-Segura, Sonia M., Di Renzo, Francesco, Mineva, Tzonka

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.56 MB

english, 2018

50

Probing Disorder in Al-ZSM-5 Zeolites by 14 N NMR Spectroscopy

Dib, Eddy, Mineva, Tzonka, Gaveau, Philippe, Véron, Emmanuel, Sarou-Kanian, Vincent, Fayon, Franck, Alonso, Bruno

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 3.42 MB

english, 2017

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