| The Dalton 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 | 1243* | 2014 |
| Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 M Schreiber, MR Silva-Junior, SPA Sauer, W Thiel The Journal of chemical physics 128 (13), 134110, 2008 | 950 | 2008 |
| Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction MR Silva-Junior, M Schreiber, SPA Sauer, W Thiel The Journal of chemical physics 129 (10), 104103, 2008 | 561 | 2008 |
| Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA (CCSD) T Enevoldsen, J Oddershede, SPA Sauer Theoretical Chemistry Accounts 100 (5-6), 275-284, 1998 | 330 | 1998 |
| DALTON, a molecular electronic structure program T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ... Release 1, 63, 2001 | 307 | 2001 |
| The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X= CH2, NH, O, S): Ab initio calculations using optimized … PF Provasi, GA Aucar, SPA Sauer The Journal of Chemical Physics 115 (3), 1324-1334, 2001 | 288 | 2001 |
| Benchmarks of electronically excited states: Basis set effects on CASPT2 results MR Silva-Junior, M Schreiber, SPA Sauer, W Thiel The Journal of chemical physics 133 (17), 174318, 2010 | 231 | 2010 |
| Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes-SOPPA (CCSD): the polarizability and hyperpolarizability of SPA Sauer Journal of Physics B: Atomic, Molecular and Optical Physics 30 (17), 3773, 1997 | 173 | 1997 |
| Molecular electromagnetism: a computational chemistry approach SPA Sauer Oxford University Press, 2011 | 160 | 2011 |
| Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR (3) and CC2 MR Silva-Junior, SPA Sauer, M Schreiber, W Thiel Molecular Physics 108 (3-4), 453-465, 2010 | 151 | 2010 |
| Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene KL Bak, H Koch, J Oddershede, O Christiansen, SPA Sauer Journal of Chemical Physics 112 (9), 4173-4185, 2000 | 148 | 2000 |
| Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials PO Åstrand, PS Ramanujam, S Hvilsted, KL Bak, SPA Sauer Journal of the American Chemical Society 122 (14), 3482-3487, 2000 | 126 | 2000 |
| Nuclear spin-spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for (1) J (C, H),(1) J (C, C),(2) J (C, H), and (3) J (H, H)(vol 112, pg … RD Wigglesworth, WT Raynes, S Kirpekar, J Oddershede, SPA Sauer JOURNAL OF CHEMICAL PHYSICS 114 (20), 9192-9192, 2001 | 125* | 2001 |
| DALTON, a molecular electronic structure program, Release 1.2, 2001 T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Aagren, ... Google Scholar, 2001 | 123* | 2001 |
| Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for J (C, H), J (C, C), J (C, H), and J (H, H) RD Wigglesworth, WT Raynes, S Kirpekar, J Oddershede, SPA Sauer The Journal of Chemical Physics 112 (8), 3735-3746, 2000 | 122 | 2000 |
| Benchmarks for electronically excited states: A comparison of noniterative and iterative triples corrections in linear response coupled cluster methods: CCSDR (3) versus CC3 SPA Sauer, M Schreiber, MR Silva-Junior, W Thiel Journal of Chemical Theory and Computation 5 (3), 555-564, 2009 | 121 | 2009 |
| 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 | 111 | 2003 |
| The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in HC–CHX (X= H, F, Cl, Br, I) PF Provasi, GA Aucar, SPA Sauer The Journal of Chemical Physics 112 (14), 6201-6208, 2000 | 109 | 2000 |
| Calculated spin-spin coupling surfaces in the water molecule; prediction and analysis of J (O, H), J (O, D) and J (H, D) in water isotopomers RD Wigglesworth, WT Raynes, SPA Sauer, J Oddershede Molecular Physics 94 (5), 851-862, 1998 | 108 | 1998 |
| Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings LB Krivdin, S Sauer, JE Peralta, RH Contreras Magnetic Resonance in Chemistry 40 (3), 187-194, 2002 | 94 | 2002 |
Patricio F. ProvasiProfessor of physics, University of Northeastern - CONICETVerified email at unne.edu.ar
