The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles.

Stephan P. A. Sauer https://orcid.org/0000-0003-4812-0522 https://www.wikidata.org/entity/Q57596343 https://id.loc.gov/authorities/names/no2011150703 https://d-nb.info/gnd/1016679467

Sarah L. V. Zahn Ole Hammerich Poul Erik Hansen Stephan P. A. Sauer The best density functional theory functional for the prediction of 1H and 13C chemical shifts of protonated alkylpyrroles. 1248-1262 2021 42 J. Comput. Chem. 18 https://doi.org/10.1002/jcc.26540 db/journals/jcc/jcc42.html#ZahnHHS21

Pi A. B. Haase Rasmus Faber Patricio F. Provasi Stephan P. A. Sauer Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies. 43-55 2020 41 J. Comput. Chem. 1 https://doi.org/10.1002/jcc.26074 https://www.wikidata.org/entity/Q90430272 db/journals/jcc/jcc41.html#HaaseFPS20

Gabriel I. Pagola Martin A. B. Larsen Marta B. Ferraro Stephan P. A. Sauer The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2. 2589-2600 2018 39 J. Comput. Chem. 31 https://doi.org/10.1002/jcc.25648 https://www.wikidata.org/entity/Q93369302 db/journals/jcc/jcc39.html#PagolaLFS18

Anna Kristina Schnack-Petersen Pi A. B. Haase Rasmus Faber Patricio F. Provasi Stephan P. A. Sauer RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants. 2647-2666 2018 39 J. Comput. Chem. 32 https://doi.org/10.1002/jcc.25712 https://www.wikidata.org/entity/Q90266637 db/journals/jcc/jcc39.html#Schnack-Petersen18

Marzena Jankowska Teobald Kupka Leszek Stobinski Rasmus Faber Evanildo G. Lacerda Jr. Stephan P. A. Sauer Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers. 395-403 2016 37 J. Comput. Chem. 4 https://doi.org/10.1002/jcc.24228 https://www.wikidata.org/entity/Q48114064 db/journals/jcc/jcc37.html#JankowskaKSFLS16

Hanna Kjær Monia R. Nielsen Gabriel I. Pagola Marta B. Ferraro Paolo Lazzeretti Stephan P. A. Sauer Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study. 1845-1853 2012 33 J. Comput. Chem. 23 https://doi.org/10.1002/jcc.23013 https://www.wikidata.org/entity/Q84197313 db/journals/jcc/jcc33.html#KjaerNPFLS12

Janus Juul Eriksen Stephan P. A. Sauer Kurt V. Mikkelsen Hans Jorgen Aagard Jensen Jacob Kongsted On the importance of excited state dynamic response electron correlation in polarizable embedding methods. 2012-2022 2012 33 J. Comput. Chem. 25 https://doi.org/10.1002/jcc.23032 https://www.wikidata.org/entity/Q34299220 db/journals/jcc/jcc33.html#EriksenSMJK12

Hanna Kjær Stephan P. A. Sauer Jacob Kongsted The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvation. 3168-3174 2011 32 J. Comput. Chem. 15 https://doi.org/10.1002/jcc.21897 https://www.wikidata.org/entity/Q43582752 db/journals/jcc/jcc32.html#KjaerSK11

Janus Juul Eriksen Rasmus Faber Marta B. Ferraro Pi A. B. Haase Ole Hammerich Poul Erik Hansen Marzena Jankowska Hans Jørgen Aagard JensenHans Jorgen Aagard Jensen Hanna Kjær Jacob Kongsted Teobald Kupka Evanildo G. Lacerda Jr. Martin A. B. Larsen Paolo Lazzeretti Kurt V. Mikkelsen Monia R. Nielsen Gabriel I. Pagola Patricio F. Provasi Anna Kristina Schnack-Petersen Leszek Stobinski Sarah L. V. Zahn