Seguir
Stephan P. A. Sauer
Stephan P. A. Sauer
Professor, Department of Chemistry, University of Copenhagen
Dirección de correo verificada de kiku.dk - Página principal
Título
Citado por
Citado por
Año
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
1350*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
10092008
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
5722008
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
3522001
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
3351998
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
2952001
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
2382010
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
1771997
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
169*2001
Molecular electromagnetism: a computational chemistry approach
SPA Sauer
Oxford University Press, 2011
1672011
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
1602010
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
1482000
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
130*2001
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
1302000
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
1272000
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
1262009
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
1172003
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
1102000
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
1091998
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
972010
El sistema no puede realizar la operación en estos momentos. Inténtalo de nuevo más tarde.
Artículos 1–20