Follow
Patricio F. Provasi
Patricio F. Provasi
Professor of physics, University of Northeastern - CONICET
Verified email at unne.edu.ar
Title
Cited by
Cited by
Year
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
10842014
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
2832001
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
1752014
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
1052000
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
892010
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
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
672004
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
612005
Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014)
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
57
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
552005
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
552004
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
472007
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
382009
The effect of substituents on indirect nuclear spin-spin coupling constants: Methan-and ethanimine, methanal-and ethanaloxime
PF Provasi, GA Aucar, S Sauer
International Journal of Molecular Sciences 4 (4), 231-248, 2003
332003
M.; de Merás
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
AS, 0
33
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
252008
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
Magnetizabilities of diatomic and linear triatomic molecules in a time-independent nonuniform magnetic field
PF Provasi, GI Pagola, MB Ferraro, S Pelloni, P Lazzeretti
The Journal of Physical Chemistry A 118 (33), 6333-6342, 2014
202014
The system can't perform the operation now. Try again later.
Articles 1–20