Sauer, Stephan P. A.

PRODUCCION CIENTÍFICO TECNOLÓGICA

Mostrando ítems 1-13 de 13

Artículo A Density functional theory study of optical rotation in some aziridine and oxirane derivatives

Galeano Carrano, Ramiro Sebastián; Provasi, Patricio Federico ; Ferraro, Marta Beatriz ; Alkorta, Ibon; Elguero, José; Sauer, Stephan P. A. (Wiley VCH Verlag, 2021-02)
Artículo Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin-spin coupling constants

Provasi, Patricio Federico ; Caputo, Maria Cristina ; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José (Elsevier, 2012-10)
Artículo Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

Zarycz, Maria Natalia Cristina ; Sauer, Stephan P. A.; Provasi, Patricio Federico (American Institute of Physics, 2014-10-15)
Evento Efectos de la interacción FCCF:H2O en las constantes de acoplamiento intramoleculares

Provasi, Patricio Federico ; Caputo, Maria Cristina ; Zarycz, Maria Natalia Cristina ; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José (Asociación Física Argentina, 2016)
Artículo Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene- derivatives bearing boronic acid pinacol ester group

Zarycz, Maria Natalia Cristina ; Provasi, Patricio Federico ; Vallejos, Margarita ; Sauer, Stephan P. A. (Research Trends, 2021-11-02)
Artículo Large long-range F-F indirect spin-spin coupling constants. Prediction of measurable F-F couplings over a few nanometers

Provasi, Patricio Federico ; Aucar, Gustavo Adolfo ; Sauer, Stephan P. A. (American Chemical Society, 2004-05)
Artículo Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

Haase, Pi A. B.; Faber, Rasmus; Provasi, Patricio Federico ; Sauer, Stephan P. A. (John Wiley & Sons Inc, 2019-10)
Artículo On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

Zarycz, Maria Natalia Cristina ; Provasi, Patricio Federico ; Sauer, Stephan P. A. (American Institute of Physics, 2015-12)
Capítulo de Libro On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings

Título del libro: Advances in quantum chemistry

Sánchez, Marina; Provasi, Patricio Federico ; Aucar, Gustavo Adolfo ; Sauer, Stephan P. A. - Otros responsables: Sabin, J. R. - (Elsevier Inc, 2005)
Evento El papel de las moléculas de agua en la transición de hidrógeno intramolecular en Glicina

Caputo, Maria Cristina ; Bochicchio, Roberto Carlos ; Provasi, Patricio Federico ; Sauer, Stephan P. A. (Asociación Física Argentina, 2015)
Artículo RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants

Schnack Petersen, Anna Kristina; Haase, Pi A. B.; Faber, Rasmus; Provasi, Patricio Federico ; Sauer, Stephan P. A. (John Wiley & Sons Inc, 2018-12)
Artículo The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2

Pagola, Gabriel Ignacio ; Larsen, Martin Alex Bjørn; Ferraro, Marta Beatriz ; Sauer, Stephan P. A. (John Wiley & Sons Inc, 2018-12)
Artículo The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water

Caputo, Maria Cristina ; Provasi, Patricio Federico ; Sauer, Stephan P. A. (Springer, 2018-06)

Mostrando ítems 1-13 de 13