Lista de obras - Tzonka Mineva - Dominio Público Uruguay

14N and81Br Quadrupolar Nuclei as Sensitive NMR Probes ofn-Alkyltrimethylammonium Bromide Crystal Structures. An Experimental and Theoretical Study

artículo científico publicado en 2009

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

scientific article published on 01 November 2013

Application of vibrational correlation formalism to internal conversion rate: case study of Cu(n) (n = 3, 6, and 9) and H2/Cu3.

artículo científico publicado en 2015

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

scientific article published on 06 April 2016

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study

scientific article published on 01 January 2013

Conversion of Methyl Mercaptan to Hydrocarbons over H-ZSM-5 Zeolite: DFT/BOMD Study

artículo científico publicado en 2017

DFT-D study of 14N nuclear quadrupolar interactions in tetra-n-alkyl ammonium halide crystals

artículo científico publicado en 2014

Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)

artículo científico publicado en 2008

Diffusion of molecules in the bulk of a low density amorphous ice from molecular dynamics simulations.

artículo científico publicado en 2015

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

artículo científico publicado en 2012

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

scientific article published on 10 August 2015

Identification of catalytic sites in cobalt-nitrogen-carbon materials for the oxygen reduction reaction.

artículo científico publicado en 2017

Insights into the oxygen-based ligand of the low pH component of the Cu(2+)-amyloid-β complex.

artículo científico publicado en 2014

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

artículo científico publicado en 2007

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations

artículo científico publicado en 2011

Kinetics of the NH3 and CO2 solid-state reaction at low temperature

artículo científico publicado en 2014

Lipid Thermodynamics: Melting is Molecular

artículo científico publicado en 2008

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

artículo científico publicado en 2017

Molecular Insight into the Cosolvent Effect on Lignin-Cellulose Adhesion

scientific article published on 17 November 2020

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

scientific article published on 26 April 2019

On the Hardness Evaluation in Solvent for Neutral and Charged Systems

scientific article published on 01 February 2002

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

scientific article published on 13 July 2020

Preferential orientations of structure directing agents in zeolites

artículo científico publicado en 2015

Selectivity Descriptors for the Michael Addition Reaction as Obtained from Density Functional Based Approaches

article

Sponge mesoporous silica formation using disordered phospholipid bilayers as template

artículo científico publicado en 2010

Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations.

artículo científico publicado en 2012

Structure, dynamics, and energetics of lysobisphosphatidic acid (LBPA) isomers.

artículo científico publicado en 2010

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

scientific article published on 22 September 2018

The effect of Pd ensemble structure on the O2 dissociation and CO oxidation mechanisms on Au-Pd(100) surface alloys

artículo científico publicado en 2018

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

artículo científico publicado en 2014

Two bonding configurations of acetylene on Si(001)-(2×1): A combined high-resolution electron energy loss spectroscopy and density functional theory study

Vibrational characterization of ethylene adsorption and its thermal evolution on Si(001)-(2×1): Identification of majority and minority species

artículo científico publicado en 2010

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

artículo científico publicado en 2017

Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH⋅⋅⋅O Hydrogen Bonds

scientific article published on 09 December 2019

Lista de obras de Tzonka Mineva

14N and81Br Quadrupolar Nuclei as Sensitive NMR Probes ofn-Alkyltrimethylammonium Bromide Crystal Structures. An Experimental and Theoretical Study

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

Application of vibrational correlation formalism to internal conversion rate: case study of Cu(n) (n = 3, 6, and 9) and H2/Cu3.

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

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study

Conversion of Methyl Mercaptan to Hydrocarbons over H-ZSM-5 Zeolite: DFT/BOMD Study

DFT-D study of 14N nuclear quadrupolar interactions in tetra-n-alkyl ammonium halide crystals

Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)

Diffusion of molecules in the bulk of a low density amorphous ice from molecular dynamics simulations.

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

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

Identification of catalytic sites in cobalt-nitrogen-carbon materials for the oxygen reduction reaction.

Insights into the oxygen-based ligand of the low pH component of the Cu(2+)-amyloid-β complex.

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

Investigation of the interface in silica-encapsulated liposomes by combining solid state NMR and first principles calculations

Kinetics of the NH3 and CO2 solid-state reaction at low temperature

Lipid Thermodynamics: Melting is Molecular

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study

Molecular Insight into the Cosolvent Effect on Lignin-Cellulose Adhesion

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

On the Hardness Evaluation in Solvent for Neutral and Charged Systems

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

Preferential orientations of structure directing agents in zeolites

Selectivity Descriptors for the Michael Addition Reaction as Obtained from Density Functional Based Approaches

Sponge mesoporous silica formation using disordered phospholipid bilayers as template

Structure of alginate gels: interaction of diuronate units with divalent cations from density functional calculations.

Structure, dynamics, and energetics of lysobisphosphatidic acid (LBPA) isomers.

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

The effect of Pd ensemble structure on the O2 dissociation and CO oxidation mechanisms on Au-Pd(100) surface alloys

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

Two bonding configurations of acetylene on Si(001)-(2×1): A combined high-resolution electron energy loss spectroscopy and density functional theory study

Vibrational characterization of ethylene adsorption and its thermal evolution on Si(001)-(2×1): Identification of majority and minority species

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

Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH⋅⋅⋅O Hydrogen Bonds