| 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 | 1383 | 2014 |
| 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 | 301 | 2001 |
| 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 | 211 | 2014 |
| 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 | 120 | 2003 |
| 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 | 112 | 2000 |
| 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 | 100 | 2010 |
| 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 | 79 | 2004 |
| 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 | 75 | 2005 |
| Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014) K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... | 65 | |
| 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 | 64 | 2005 |
| 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 | 62 | 2004 |
| 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 | 60 | 2005 |
| 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 | 55 | 2007 |
| M.; de Merás K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... AS, 0 | 45 | |
| 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 | 42 | 2009 |
| 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 | 33 | 2003 |
| 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 | 32 | 2008 |
| 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 | 32 | 2006 |
| 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 | 26 | 2009 |
| 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 | 24 | 2018 |
Stephan P. A. SauerProfessor, Department of Chemistry, University of CopenhagenVerified email at kiku.dk
