A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine
Schaltz, Kasper F, Sauer, Stephan P A
Published in International journal of molecular sciences (03.05.2023)
Published in International journal of molecular sciences (03.05.2023)
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, Jógvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Hjorth Dundas, Karen Oda, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegård, Erik D., Di Remigio, Roberto, List, Nanna H., Faber, Rasmus, Cabral Tenorio, Bruno Nunes, Bast, Radovan, Pedersen, Thomas Bondo, Rinkevicius, Zilvinas, Sauer, Stephan P. A., Mikkelsen, Kurt V., Kongsted, Jacob, Coriani, Sonia, Ruud, Kenneth, Helgaker, Trygve, Jensen, Hans Jørgen Aa, Norman, Patrick
Published in The Journal of chemical physics (07.06.2020)
Published in The Journal of chemical physics (07.06.2020)
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Free Molecule Studies by Perturbed γ-γ Angular Correlation: A New Path to Accurate Nuclear Quadrupole Moments
Haas, Heinz, Röder, Jens, Correia, Joao G, Schell, J, Fenta, Abel S, Vianden, Reiner, Larsen, Emil M H, Aggelund, Patrick A, Fromsejer, Rasmus, Hemmingsen, Lars B S, Sauer, Stephan P A, Lupascu, Doru C, Amaral, Vitor S
Published in Physical review letters (12.03.2021)
Published in Physical review letters (12.03.2021)
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Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers
Jankowska, Marzena, Kupka, Teobald, Stobiński, Leszek, Faber, Rasmus, Lacerda Jr, Evanildo G., Sauer, Stephan P. A.
Published in Journal of computational chemistry (05.02.2016)
Published in Journal of computational chemistry (05.02.2016)
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Journal Article
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
Schreiber, Marko, Silva-Junior, Mario R, Sauer, Stephan P A, Thiel, Walter
Published in The Journal of chemical physics (07.04.2008)
Published in The Journal of chemical physics (07.04.2008)
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Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons
Falden, Heidi H, Falster-Hansen, Kasper R, Bak, Keld L, Rettrup, Sten, Sauer, Stephan P. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.10.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.10.2009)
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First example of a high-level correlated calculation of the indirect spin―spin coupling constants involving tellurium: tellurophene and divinyl telluride
RUSAKOV, Yury Yu, KRIVDIN, Leonid B, ØSTERSTRØM, Freja F, SAUER, Stephan P. A, POTAPOV, Vladimir A, AMOSOVA, Svetlana V
Published in Physical chemistry chemical physics : PCCP (21.08.2013)
Published in Physical chemistry chemical physics : PCCP (21.08.2013)
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Benchmarks for electronically excited states: time-dependent density functional theory and density functional theory based multireference configuration interaction
Silva-Junior, Mario R, Schreiber, Marko, Sauer, Stephan P A, Thiel, Walter
Published in The Journal of chemical physics (14.09.2008)
Published in The Journal of chemical physics (14.09.2008)
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Benchmarking Correlated Methods for Static and Dynamic Polarizabilities: The T145 Data Set Evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, and CCSD
Beizaei, Nazanin, Sauer, Stephan P. A
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.05.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (06.05.2021)
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Journal Article
Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods
ARCISAUSKAITE, Vaida, KNECHT, Stefan, SAUER, Stephan P. A, HEMMINGSEN, Lars
Published in Physical chemistry chemical physics : PCCP (14.12.2012)
Published in Physical chemistry chemical physics : PCCP (14.12.2012)
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Benchmarks of electronically excited states: basis set effects on CASPT2 results
Silva-Junior, Mario R, Schreiber, Marko, Sauer, Stephan P A, Thiel, Walter
Published in The Journal of chemical physics (07.11.2010)
Published in The Journal of chemical physics (07.11.2010)
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Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies
Fuglsbjerg, Juliane H, Nagy, Dániel, Jensen, Hans Jørgen Aa, Sauer, Stephan P A
Published in The Journal of chemical physics (28.05.2024)
Published in The Journal of chemical physics (28.05.2024)
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Journal Article
A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies
Zamok, Luna, Coriani, Sonia, Sauer, Stephan P A
Published in The Journal of chemical physics (07.01.2022)
Published in The Journal of chemical physics (07.01.2022)
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