ติดตาม
Patricio F. Provasi
Patricio F. Provasi
Professor of physics, University of Northeastern - CONICET
ยืนยันอีเมลแล้วที่ unne.edu.ar
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อ้างโดย
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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
15022014
The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in   NH, O, S): Ab initio calculations using …
PF Provasi, GA Aucar, SPA Sauer
The Journal of Chemical Physics 115 (3), 1324-1334, 2001
3092001
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
2242014
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
1252003
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
1152000
Optimized basis sets for the calculation of indirect nuclear spin-spin coupling constants involving the atoms B, Al, Si, P, and Cl
PF Provasi, S Sauer
The Journal of chemical physics 133 (5), 2010
1032010
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
812004
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
802005
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
662004
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
642005
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