Kieninger, Martina : rechercher sur Z-Library

Dinorah Gambino, Eduardo Kremer, Enrique J. Baran, Alvaro Mombrú, Leopoldo Suescun, Raúl Mariezcurrena, Martina Kieninger, Oscar N. Ventura

Année:

1998

Langue:

english

Fichier:

PDF, 260 KB

english, 1998

Synthesis, Characterization, and Crystal Structure of [ReO(Me4tu)4](PF6)3 (tu = thiourea)

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Année:

1999

Langue:

english

Fichier:

PDF, 127 KB

english, 1999

The chemical Hamiltonian approach in density functional theory

Martina Kieninger, Sándor Suhai, István Mayer

Journal:

Oscar N. Ventura, Martina Kieninger

Année:

1994

Langue:

english

Fichier:

PDF, 588 KB

english, 1994

The FO2 radical: a new success of density functional theory

Journal:

Martina Kieninger, Sándor Suhai

Année:

1995

Langue:

english

Fichier:

PDF, 634 KB

english, 1995

Density functional studies of internal rotation: formamide as a prototype of the peptide bond

Journal:

Journal of Molecular Structure

Année:

1996

Langue:

english

Fichier:

PDF, 554 KB

english, 1996

A comparative density functional study of the torsional potential of 4-fluoro (trifluoromethoxy)benzene and related species

Martina Kieninger, Oscar N. Ventura, Geerd H.F. Diercksen

Journal:

Martina Kieninger, Patricia Saenz Méndez, Oscar N. Ventura

Année:

2004

Langue:

english

Fichier:

PDF, 279 KB

english, 2004

On the experimental structure of monoperoxocarbonic acid and the enthalpy of formation of carbonic acid, peroxyformic acid and monoperoxocarbonic acid in gas phase

Journal:

Oscar N. Ventura, Martina Kieninger, P.A. Denis, Raúl E. Cachau

Année:

2009

Langue:

english

Fichier:

PDF, 213 KB

english, 2009

Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH2SO

Journal:

Pablo A Denis, Martina Kieninger, Oscar N Ventura, Raúl E Cachau, Geerd H.F Diercksen

Année:

2002

Langue:

english

Fichier:

PDF, 90 KB

english, 2002

Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment

Journal:

Pablo A Denis, Martina Kieninger, Oscar N Ventura, Raúl E Cachau, Geerd H.F Diercksen

Année:

2002

Langue:

english

Fichier:

PDF, 157 KB

english, 2002

Erratum to: ‘Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical. A discrepancy between theory and experiment’ [Chem. Phys. Lett. 365 (2002) 440–449]

Journal:

Martina Kieninger, Marc Segovia, Oscar N Ventura

Année:

2003

Langue:

english

Fichier:

PDF, 127 KB

english, 2003

A discrepancy between experimental and theoretical thermochemical characterization of some oxygen fluorides

Journal:

Oscar N Ventura, Raúl E Cachau, Martina Kieninger

Année:

1998

Langue:

english

Fichier:

PDF, 62 KB

english, 1998

Density functional and coupled-cluster calculations of isodesmic reactions involving fluorine oxides

Journal:

Oscar N. Ventura, Martina Kieninger, Ivan Cernusak

Année:

1999

Langue:

english

Fichier:

PDF, 67 KB

english, 1999

An analysis of dipole polarizabilities using density functional theory: N2, H2, F− and HF

Journal:

Journal of Molecular Structure

Année:

1997

Langue:

english

Fichier:

PDF, 1.13 MB

english, 1997

Comparison of large basis set DFT and MP2 calculations in the study of the barrier for internal rotation of 2,3,5,6-tetrafluoroanisole

Martina Kieninger, Raúl E. Cachau, Heinz Oberhammer, Oscar N. Ventura

Journal:

Martina Kieninger, Oscar N. Ventura

Année:

2007

Langue:

english

Fichier:

PDF, 553 KB

english, 2007

Calculations of the infrared and Raman spectra of simple thiols and thiol–water complexes

Journal:

Martina Kieninger, Sädor Suhai

Année:

2011

Langue:

english

Fichier:

PDF, 2.65 MB

english, 2011

Density functional studies on hydrogen-bonded complexes

Journal:

Karl James Jalkanen, Michaela Knapp-Mohammady, Agnes Hotz-Wagenblatt, Karl-Heinz Glatting, Anke Retzmann, Martina Kieninger, Frank Herrmann, Yuriko Aoki

Année:

1994

Langue:

english

Fichier:

PDF, 677 KB

english, 1994

A Festschrift in honor of Sándor Suhai’s 65th birthday

Journal:

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

Année:

2010

Langue:

english

Fichier:

PDF, 265 KB

english, 2010

On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex

Martina Kieninger, Oscar N. Ventura

Journal:

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

Année:

2010

Langue:

english

Fichier:

PDF, 526 KB

english, 2010

Density functional computational thermochemistry: determination of the enthalpy of formation of sulfine, CH2SO, at room temperature

Oscar N. Ventura, Martina Kieninger, Raúl E. Cachau, Sandor Suhai

Journal:

Oscar N. Ventura, Martina Kieninger, Sandor Suhai, Geerd H. F. Diercksen

Année:

2000

Langue:

english

Fichier:

PDF, 116 KB

english, 2000

The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface

Journal:

Molecular Engineering

Année:

1997

Langue:

english

Fichier:

PDF, 446 KB

english, 1997

Equilibrium structure of the carbon dioxide-water complex in the gas phase: an ab initio and density functional study

Martina Kieninger, Oscar N. Ventura

Journal:

Martina Kieninger, Sándor Suhai

Année:

1997

Langue:

english

Fichier:

PDF, 1.05 MB

english, 1997

Density functional studies of internal rotation: formamide as a prototype of the peptide bond

Journal:

Martina Kieninger, Kenneth Irving, F. Rivas-Silva, Alejandro Palma, Oscar N. Ventura

Année:

1996

Langue:

english

Fichier:

PDF, 546 KB

english, 1996

Density functional and ab initio study of the free radical MgNC

Journal:

Martina Kieninger, Sandor Suhai, Oscar N Ventura

Année:

1998

Langue:

english

Fichier:

PDF, 767 KB

english, 1998

Glycine conformations: gradient-corrected DFT-studies

Journal:

Saenz, Patricia, Cachau, Raúl E., Seoane, Gustavo, Kieninger, Martina, Ventura, Oscar N.

Année:

1998

Langue:

english

Fichier:

PDF, 736 KB

english, 1998

A New Perspective in the Lewis Acid Catalyzed Ring Opening of Epoxides. Theoretical Study of Some Complexes of Methanol, Acetic Acid, Dimethyl Ether, Diethyl Ether, and Ethylene Oxide with Boron Trifluoride

Journal:

Méndez, Eduardo, Cerdá, María F., Gancheff, Jorge S., Torres, Julia, Kremer, Carlos, Castiglioni, Jorge, Kieninger, Martina, Ventura, Oscar N.

Année:

2006

Langue:

english

Fichier:

PDF, 444 KB

english, 2006

Tautomeric Forms of 2-Thiobarbituric Acid As Studied in the Solid, in Polar Solutions, and on Gold Nanoparticles

Journal:

The Journal of Physical Chemistry C

Année:

2007

Langue:

english

Fichier:

PDF, 345 KB

english, 2007

Density Functional Computational Thermochemistry: Isomerization of Sulfine and Its Enthalpy of Formation

Ventura, Oscar N., Kieninger, Martina, Denis, Pablo A., Cachau, Raúl E.

Journal:

Belyakov, Alexander V., Kieninger, Martina, Cachau, Raul E., Ventura, Oscar N., Oberhammer, Heinz

Année:

2001

Langue:

english

Fichier:

PDF, 46 KB

english, 2001

Molecular Structure and Internal Rotation in 2,3,5,6-Tetrafluoroanisole as Studied by Gas-Phase Electron Diffraction and Quantum Chemical Calculations

Journal:

Ventura, Oscar N., Kieninger, Martina, Denis, Pablo A.

Année:

2005

Langue:

english

Fichier:

PDF, 135 KB

english, 2005

Density Functional Computational Thermochemistry: Determination of the Enthalpy of Formation of Methanethial- S , S -dioxide (Sulfene)

Journal:

Ventura, Oscar N., Kieninger, Martina, Cachau, Raúl E.

Année:

2003

Langue:

english

Fichier:

PDF, 36 KB

english, 2003

Density Functional Theory Is More Accurate Than Coupled-Cluster Theory in the Study of the Thermochemistry of Species Containing the F−O Bond

Journal:

Kieninger, Martina, Ventura, Oscar N.

Année:

1999

Langue:

english

Fichier:

PDF, 38 KB

english, 1999

Computational determination of the enthalpy of formation of alkylthial S-oxides and alkylthione S-oxides: a study of (Z)-propanethial-S-oxide, the lachrymatory factor of the onion (Allium cepa)

Journal:

Physical Chemistry Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 111 KB

english, 2002

Ultraviolet Stabilizers of the 2-(2'-Hydroxyphenyl)-1,3,5-triazine Class: Structural and Spectroscopic Characterization

Stueber, Guido J., Kieninger, Martina, Schettler, Heike, Busch, Wolfgang, Goeller, Bernd, Franke, Juergen, Kramer, Horst E. A., Hoier, Helga, Henkel, Sonja

Journal:

Journal of Physical Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 1.73 MB

english, 1995

Atmospheric reactivity of HCCCH 2 OH (2-propyn-1-ol) toward OH radicals: experimental determination and theoretical comparison with its alkyne analogue

Gibilisco, Rodrigo G., Kieninger, Martina, Ventura, Oscar N., Teruel, Mariano A.

Journal:

RSC Advances

Année:

2015

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2015

Computational chemistry as an analytical tool: thermochemical examples in atmospheric chemistry

Ventura, O. N., Kieninger, Martina

Journal:

Pure & Applied Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 575 KB

english, 1998

Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●)

Vega-Teijido, Mauricio Angel, Kieninger, Martina, Ventura, Oscar N.

Journal:

Journal of Molecular Modeling

Année:

2018

Langue:

english

Fichier:

PDF, 1.82 MB

english, 2018

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Ventura, Oscar N., Kieninger, Martina, Salta, Zoi, Kosmas, Agnie M., Barone, Vincenzo

Journal:

Theoretica Chimica Acta

Année:

2019

Langue:

english

Fichier:

PDF, 3.40 MB

english, 2019

Calculation of the Geometries and Infrared Spectra of the Stacked Cofactor Flavin Adenine Dinucleotide (FAD) as the Prerequisite for Studies of Light-Triggered Proton and Electron Transfer

Kieninger, Martina, Ventura, Oscar N., Kottke, Tilman

Journal:

Biomolecules

Année:

2020

Fichier:

PDF, 1.94 MB

2020

A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions

Salta, Zoi, Kosmas, Agnie M., Segovia, Marc E., Kieninger, Martina, Ventura, Oscar N., Barone, Vincenzo

Journal:

Theoretica Chimica Acta

Année:

2020

Fichier:

PDF, 1.78 MB

2020

A Reinvestigation of the Deceptively Simple Reaction of Toluene with OH, and the Fate of the Benzyl Radical. The âHiddenâ Routes to Cresols and Benzaldehyde

Salta, Zoi, Kosmas, Agnie Mylona, Segovia, Marc E., Kieninger, Martina, Tasinato, Nicola, Barone, Vincenzo, Ventura, Oscar N.

Journal: