Spremljaj
Patricio F. Provasi
Patricio F. Provasi
Professor of physics, University of Northeastern - CONICET
Preverjeni e-poštni naslov na unne.edu.ar
Naslov
Navedeno
Navedeno
Leto
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
15052014
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
602005
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
572007
M.; de Merás
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ...
AS, 0
51
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
442009
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
352006
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
342003
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
322008
RPA (D) and HRPA (D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants
AK Schnack‐Petersen, PAB Haase, R Faber, PF Provasi, SPA Sauer
Journal of Computational Chemistry 39 (32), 2647-2666, 2018
262018
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
252009
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
252009
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