Stephan P. A. Sauer
Titolo
Citata da
Citata da
Anno
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
881*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
7612008
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
4672008
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
2981998
DALTON, a molecular electronic structure program
T Helgaker, HJA Jensen, P Jørgensen, J Olsen, K Ruud, H Ågren, ...
Release 1, 63, 2001
2892001
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
2632001
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
1782010
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
1551997
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
147*2001
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
1322000
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
121*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
1182000
Molecular electromagnetism: a computational chemistry approach
SPA Sauer
Oxford University Press, 2011
1172011
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
1162010
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
1142000
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
1032009
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
1011998
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
982003
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
952000
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
862002
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