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Patricio F. Provasi
Patricio F. Provasi
Professor of physics, University of Northeastern - CONICET
Dirección de correo verificada de unne.edu.ar
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The D alton quantum chemistry program system
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014
11772014
The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in NH, O, S): Ab initio calculations using optimized …
PF Provasi, GA Aucar, SPA Sauer
The Journal of Chemical Physics 115 (3), 1324-1334, 2001
2862001
Место установки программы:/opt/lib/dalton/Книги и статьи:• Aidas K., Angeli C., Bak KL The Dalton quantum chemistry program system.//Wires computational molecular science, 2014 …
K Aidas
science 4 (3), 269-284, 2014
1942014
Substituent Effects on Scalar 2J(19F,19F) and 3J(19F,19F) NMR Couplings:  A Comparison of SOPPA and DFT Methods
V Barone, PF Provasi, JE Peralta, JP Snyder, SPA Sauer, RH Contreras
The Journal of Physical Chemistry A 107 (23), 4748-4754, 2003
1082003
The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in F, Cl, Br, I)
PF Provasi, GA Aucar, SPA Sauer
The Journal of Chemical Physics 112 (14), 6201-6208, 2000
1062000
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
PF Provasi, SPA Sauer
The Journal of chemical physics 133 (5), 054308, 2010
912010
Relativistic effects on nuclear magnetic shielding constants in and based on the linear response within the elimination of small component approach
JI Melo, MC Ruiz de Azua, CG Giribet, GA Aucar, PF Provasi
The Journal of chemical physics 121 (14), 6798-6808, 2004
692004
On the usage of locally dense basis sets in the calculation of NMR indirect nuclear spin–spin coupling constants: vicinal fluorine–fluorine couplings
M Sanchez, PF Provasi, GA Aucar, SPA Sauer
Advances in Quantum Chemistry 48, 161-183, 2005
682005
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
61
Theoretical study of HCN and HNC neutral and charged clusters
M Sanchez, PF Provasi, GA Aucar, I Alkorta, J Elguero
The Journal of Physical Chemistry B 109 (38), 18189-18194, 2005
602005
Interaction Energies and NMR Indirect Nuclear Spin− Spin Coupling Constants in Linear HCN and HNC Complexes
PF Provasi, GA Aucar, M Sanchez, I Alkorta, J Elguero, SPA Sauer
The Journal of Physical Chemistry A 109 (29), 6555-6564, 2005
582005
Large Long-Range F− F Indirect Spin− Spin Coupling Constants. Prediction of Measurable F− F Couplings over a Few Nanometers
PF Provasi, GA Aucar, SPA Sauer
The Journal of Physical Chemistry A 108 (25), 5393-5398, 2004
562004
Theoretical Study of Complexes and Fluoride Cation Transfer between N2F+ and Electron Donors
I Alkorta, M Solimannejad, P Provasi, J Elguero
The Journal of Physical Chemistry A 111 (30), 7154-7161, 2007
502007
M.; de Merás
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
AS, 0
42
NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method
RM Gester, HC Georg, S Canuto, MC Caputo, PF Provasi
The Journal of Physical Chemistry A 113 (52), 14936-14942, 2009
402009
The effect of substituents on indirect nuclear spin-spin coupling constants: Methan-and ethanimine, methanal-and ethanaloxime
PF Provasi, GA Aucar, SPA Sauer
International Journal of Molecular Sciences 4 (4), 231-248, 2003
322003
On the Angular Dependence of the Vicinal Fluorine− Fluorine Coupling Constant in 1, 2-Difluoroethane: Deviation from a Karplus-like Shape
PF Provasi, SPA Sauer
Journal of Chemical Theory and Computation 2 (4), 1019-1027, 2006
282006
Resolving an apparent discrepancy between theory and experiment: spin–spin coupling constants for FCCF
JE Del Bene, PF Provasi, I Alkorta, J Elguero
Magnetic Resonance in Chemistry 46 (11), 1003-1006, 2008
262008
Stereochemical dependence of NMR geminal spin–spin coupling constants
RH Contreras, PF Provasi, FP Dos Santos, CF Tormena
Magnetic Resonance in Chemistry 47 (2), 113-120, 2009
222009
Analysis of isotope effects in NMR one-bond indirect nuclear spin–spin coupling constants in terms of localized molecular orbitals
PF Provasi, SPA Sauer
Physical Chemistry Chemical Physics 11 (20), 3987-3995, 2009
212009
El sistema no puede realizar la operación en estos momentos. Inténtalo de nuevo más tarde.
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