Lista de obras - Zdzisław Latajka - Dominio Público Uruguay

2-(Hydroxyimino)propanohydroxamic acid, a new effective ligand for aluminium

article

A Car-Parrinello and path integral molecular dynamics study of the intramolecular lithium bond in the lithium 2-pyridyl-N-oxide acetate.

artículo científico publicado en 2009

Ab Initio Molecular Dynamics Study of the Very Short O-H···O Hydrogen Bonds in the Condensed Phases

artículo científico publicado en 2012

Ab initio and quantum chemical topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT

artículo científico publicado en 2010

About the Aromaticity of symm-Triaminotrinitrobenzene

artículo científico publicado en 2019

Accuracy of Theoretical Potential Energy Profiles along Proton-Transfer Coordinate for XH−NH3(X = F, Cl, Br) Hydrogen-Bonded Complexes

C70Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study

artículo científico publicado en 2009

Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.

artículo científico publicado en 2004

Car-Parrinello and Path Integral Molecular Dynamics Study of the Proton Transfer in the Intramolecular Hydrogen Bonds in the Ketohydrazone-Azoenol System

artículo científico publicado en 2018

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase

artículo científico publicado en 2011

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

artículo científico publicado en 2007

Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

artículo científico publicado en 2014

Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules

Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study

article by Andrzej Bil et al published March 2014 in Chemical Physics

Direction of Protein Biosynthesis as a Reflection of the Prebiotic Environment ⬇️

artículo científico publicado el 21 de noviembre de 1997

Effects of xenon insertion into hydrogen bromide. Comparison of the electronic structure of the HBr···CO2 and HXeBr···CO2 complexes using quantum chemical topology methods: electron localization function, atoms in molecules and symmetry adapted pert

artículo científico publicado en 2014

Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

scientific article published on 01 February 2011

Electron localization function study on the chemical bonding in a real space for tetrahedrane, cubane, adamantane, and dodecahedrane and their perfluorinated derivatives and radical anions

artículo científico publicado en 2014

Entropy versus aromaticity in the conformational dynamics of aromatic rings

artículo científico publicado en 2012

Experimental and Theoretical Study of the Kinetics and Mechanism of the Reaction of Chlorine Atoms with CH3CHClCH3 and CD3CDClCD3.

artículo científico publicado en 2017

Experimental and computational study of the HXeI···HY complexes (Y = Br and I).

artículo científico publicado en 2013

FONO: a difficult case for theory. The ELF and ELI-D topological studies on the chemical bonding using correlated wavefunctions

scientific article published on 01 April 2013

First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal

artículo científico publicado en 2009

High Kinetic Stability of HXeBr upon Interaction with Carbon Dioxide: HXeBr···CO2 Complex in a Xenon Matrix and HXeBr in a Carbon Dioxide Matrix

artículo científico publicado en 2012

Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole

artículo científico publicado en 2018

Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamics

artículo científico publicado en 2018

Investigations of the very short hydrogen bond in the crystal of nitromalonamide via Car-Parrinello and path integral molecular dynamics

artículo científico publicado en 2013

Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I).

artículo científico publicado en 2014

Molecular modeling study of leflunomide and its active metabolite analogues.

artículo científico publicado en 2005

On the Intramolecular Hydrogen Bond in Solution: Car-Parrinello and Path Integral Molecular Dynamics Perspective.

artículo científico publicado en 2011

On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes

scientific article published on 12 May 2005

On three-electron bonds and hydrogen bonds in the open-shell complexes [H2X2]+ for X = F, Cl, and Br

scientific article published on 24 March 2007

Proton Transfer Dynamics in Crystalline Maleic Acid from Molecular Dynamics Calculations.

artículo científico publicado en 2010

Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations

artículo científico publicado en 2011

Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects

Proton-transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and path-integrals molecular dynamics calculations.

artículo científico publicado en 2010

Quantum chemical topology study on the electronic structure of cis- and trans-FONO

artículo científico publicado en 2010

Reaction of atomic hydrogen with formic acid

artículo científico publicado en 2014

Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics

article by Paweł Panek et al published September 2011 in Chemical Physics Letters

Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes: continuum medium versus cluster models

scientific article published on 01 May 2000

Spectroscopic and Computational Characterization of the HCO···H2O Complex

artículo científico publicado en 2013

Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions

artículo científico publicado en 2003

The first structurally characterized nonorganometallic titanium(III) alkoxo-bridged dinuclear complexes

scientific article published on 01 January 2003

The hydroperoxy radical as a hydrogen bond acceptor. HOO-HCl complexes--Ab initio study

artículo científico publicado en 2006

The structure and chemical bonding in the N(2)-CuX and N(2)...XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods

scientific article published on 01 December 2008

Tuning of character of the N-O bond in HONO from covalent to protocovalent by different types of intramolecular interactions

artículo científico publicado en 2013

Vibrational dynamics of medium strength hydrogen bonds: Fourier transform infrared spectra and band contour analysis of the DF stretching region of (CH2)2S-DF.

artículo científico publicado en 2004

Vibrational dynamics of the hydrogen bonded complexes (CH2)2O-HF and -DF investigated by combined jet- and cell-Fourier transform infrared spectroscopy

artículo científico publicado en 2005

Lista de obras de Zdzisław Latajka

2-(Hydroxyimino)propanohydroxamic acid, a new effective ligand for aluminium

A Car-Parrinello and path integral molecular dynamics study of the intramolecular lithium bond in the lithium 2-pyridyl-N-oxide acetate.

Ab Initio Molecular Dynamics Study of the Very Short O-H···O Hydrogen Bonds in the Condensed Phases

Ab initio and quantum chemical topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT

About the Aromaticity of symm-Triaminotrinitrobenzene

Accuracy of Theoretical Potential Energy Profiles along Proton-Transfer Coordinate for XH−NH3(X = F, Cl, Br) Hydrogen-Bonded Complexes

C70Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study

Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.

Car-Parrinello and Path Integral Molecular Dynamics Study of the Proton Transfer in the Intramolecular Hydrogen Bonds in the Ketohydrazone-Azoenol System

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules

Describing the chemical bonding in C70 and C70O3 – A quantum chemical topology study

Direction of Protein Biosynthesis as a Reflection of the Prebiotic Environment ⬇️

Effects of xenon insertion into hydrogen bromide. Comparison of the electronic structure of the HBr···CO2 and HXeBr···CO2 complexes using quantum chemical topology methods: electron localization function, atoms in molecules and symmetry adapted pert

Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

Electron localization function study on the chemical bonding in a real space for tetrahedrane, cubane, adamantane, and dodecahedrane and their perfluorinated derivatives and radical anions

Entropy versus aromaticity in the conformational dynamics of aromatic rings

Experimental and Theoretical Study of the Kinetics and Mechanism of the Reaction of Chlorine Atoms with CH3CHClCH3 and CD3CDClCD3.

Experimental and computational study of the HXeI···HY complexes (Y = Br and I).

FONO: a difficult case for theory. The ELF and ELI-D topological studies on the chemical bonding using correlated wavefunctions

First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal

High Kinetic Stability of HXeBr upon Interaction with Carbon Dioxide: HXeBr···CO2 Complex in a Xenon Matrix and HXeBr in a Carbon Dioxide Matrix

Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole

Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamics

Investigations of the very short hydrogen bond in the crystal of nitromalonamide via Car-Parrinello and path integral molecular dynamics

Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I).

Molecular modeling study of leflunomide and its active metabolite analogues.

On the Intramolecular Hydrogen Bond in Solution: Car-Parrinello and Path Integral Molecular Dynamics Perspective.

On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes

On three-electron bonds and hydrogen bonds in the open-shell complexes [H2X2]+ for X = F, Cl, and Br

Proton Transfer Dynamics in Crystalline Maleic Acid from Molecular Dynamics Calculations.

Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations

Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects

Proton-transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and path-integrals molecular dynamics calculations.

Quantum chemical topology study on the electronic structure of cis- and trans-FONO

Reaction of atomic hydrogen with formic acid

Reinvestigation of spectroscopic properties for ammonia–hydrogen halide complexes from Car–Parrinello Molecular Dynamics

Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes: continuum medium versus cluster models

Spectroscopic and Computational Characterization of the HCO···H2O Complex

Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions

The first structurally characterized nonorganometallic titanium(III) alkoxo-bridged dinuclear complexes

The hydroperoxy radical as a hydrogen bond acceptor. HOO-HCl complexes--Ab initio study

The structure and chemical bonding in the N(2)-CuX and N(2)...XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods

Tuning of character of the N-O bond in HONO from covalent to protocovalent by different types of intramolecular interactions

Vibrational dynamics of medium strength hydrogen bonds: Fourier transform infrared spectra and band contour analysis of the DF stretching region of (CH2)2S-DF.

Vibrational dynamics of the hydrogen bonded complexes (CH2)2O-HF and -DF investigated by combined jet- and cell-Fourier transform infrared spectroscopy