Stephan P A Sauer (S P A Sauer)

ResearcherID Scopus Author ID Researcher ID Scopus author ID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 46

Top Venues

Journal of chemical theory and computation

International journal of molecular sciences

Magnetic resonance in chemistry : MRC

The Journal of chemical physics

University of Copenhagen

Odense Universitet (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Copenhagen Dec 01 2018

Denmark

Professor :: Department of Chemistry

University of Copenhagen Apr 01 2018

Denmark

Head of Studies :: Department of Chemistry

University of Copenhagen Jan 01 2016

Denmark

Head of Section Physical Chemistry :: Department of Chemistry

University of Copenhagen Sep 01 2014 - Nov 30 2018

Denmark

Professor (MSO) :: Department of Chemistry

University of Copenhagen Nov 01 2000 - Aug 31 2014

Denmark

Associate Professor :: Department of Chemistry

University of Copenhagen Feb 01 1997 - Oct 31 2000

Denmark

Assistent Professor :: Department of Chemistry

Education History

Odense Universitet Feb 01 1991 - Aug 10 1993

Denmark

PHD :: Department of Chemistry

Publications

Haide Wu, Lars Hemmingsen, Stephan P A Sauer
On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study. Magnetic resonance in chemistry : MRC (2024)
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P A Sauer
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. Journal of chemical theory and computation 20 (9) (2024)
Ronan Gleeson, Patrick A Aggelund, Frederik C Østergaard, Kasper F Schaltz, Stephan P A Sauer
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants. Journal of chemical theory and computation (2024)
Haide Wu, Lars Hemmingsen, Stephan P A Sauer
On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study. Magnetic resonance in chemistry : MRC 62 (9) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation 20 (9) (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation (2024)
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P A Sauer
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. Journal of chemical theory and computation (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation 20 (9) (2024)
Anna Thorn Ekstrøm, Vera Staun Hansen, Stephan P A Sauer
The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases. International journal of molecular sciences 25 (6) (2024)
Anna Thorn Ekstrøm, Vera Staun Hansen, Stephan P A Sauer
The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases. International journal of molecular sciences 25 (6) (2024)
Anna Thorn Ekstrøm, Vera Staun Hansen, Stephan P A Sauer
The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases. International journal of molecular sciences 25 (6) (2024)
Ronan Gleeson, Patrick A Aggelund, Frederik C Østergaard, Kasper F Schaltz, Stephan P A Sauer
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants. Journal of chemical theory and computation 20 (3) (2024)
Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Reduced Density Matrix Formulation of Quantum Linear Response. Journal of chemical theory and computation (2024)
Marianna Tosato, Parmissa Randhawa, Mattia Asti, Lars B S Hemmingsen, Catriona Ann O'Shea, Pravena Thaveenrasingam, Stephan P A Sauer, Shaohuang Chen, Claudia Graiff, Ileana Menegazzo, Marco Baron, Valery Radchenko, Caterina F Ramogida, Valerio Di Marco
Capturing Mercury-197m/g for Auger Electron Therapy and Cancer Theranostic with Sulfur-Containing Cyclen-Based Macrocycles. Inorganic chemistry 63 (30) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A 128 (30) (2024)
Marianna Tosato, Parmissa Randhawa, Mattia Asti, Lars B S Hemmingsen, Catriona Ann O'Shea, Pravena Thaveenrasingam, Stephan P A Sauer, Shaohuang Chen, Claudia Graiff, Ileana Menegazzo, Marco Baron, Valery Radchenko, Caterina F Ramogida, Valerio Di Marco
Capturing Mercury-197m/g for Auger Electron Therapy and Cancer Theranostic with Sulfur-Containing Cyclen-Based Macrocycles. Inorganic chemistry (2024)
Catriona A O'Shea, Rasmus Fromsejer, Stephan P A Sauer, Kurt V Mikkelsen, Lars B S Hemmingsen
Calculation of electric field gradients in Cd(II) model complexes of the CueR protein metal site. Physical chemistry chemical physics : PCCP (2023)
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, Peter Machata, Jørn Bolstad Christensen, Ole Hammerich, Stephan P A Sauer
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N' -Tetrasubstituted p -Phenylenediamine Radical Cations. International journal of molecular sciences 24 (4) (2023)
Kasper F Schaltz, Stephan P A Sauer
A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine. International journal of molecular sciences 24 (9) (2023)
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, Peter Machata, Jørn Bolstad Christensen, Ole Hammerich, Stephan P A Sauer
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N' -Tetrasubstituted p -Phenylenediamine Radical Cations. International journal of molecular sciences 24 (4) (2023)
Francesco Ferdinando Summa, Josefine H Andersen, Paolo Lazzeretti, Stephan P A Sauer, Guglielmo Monaco, Sonia Coriani, Riccardo Zanasi
Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory. Journal of chemical theory and computation (2023)
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, Peter Machata, Jørn Bolstad Christensen, Ole Hammerich, Stephan P A Sauer
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N' -Tetrasubstituted p -Phenylenediamine Radical Cations. International journal of molecular sciences 24 (4) (2023)
Kasper F Schaltz, Stephan P A Sauer
A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine. International journal of molecular sciences 24 (9) (2023)
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, Peter Machata, Jørn Bolstad Christensen, Ole Hammerich, Stephan P A Sauer
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N' -Tetrasubstituted p -Phenylenediamine Radical Cations. International journal of molecular sciences 24 (4) (2023)
Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø Kjeldal, Nicolai Machholdt Høyer, Kurt V Mikkelsen, Stephan P A Sauer
Indirect nuclear spin-spin couplings with third-order contributions added to the SOPPA method. The Journal of chemical physics 158 (12) (2023)
Ronan Gleeson, Cecilie L Andersen, Peter Rapta, Peter Machata, Jørn Bolstad Christensen, Ole Hammerich, Stephan P A Sauer
A Combined Experimental and Theoretical Study of ESR Hyperfine Coupling Constants for N,N,N',N' -Tetrasubstituted p -Phenylenediamine Radical Cations. International journal of molecular sciences 24 (4) (2023)
Casper Steinmann, Stephan P A Sauer
The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se, and Br. Magnetic resonance in chemistry : MRC 59 (11) (2021)
Nazanin Beizaei, Stephan P A Sauer
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. The journal of physical chemistry. A 125 (17) (2021)
Marinella de Giovanetti, Luis Felipe Ferraz Bitencourt, Rodrigo A Cormanich, Stephan P A Sauer
On the Unexpected Accuracy of the M06L Functional in the Calculation of 1JFC Spin-Spin Coupling Constants. Journal of chemical theory and computation (2021)
Atanas Kurutos, Fadhil S Kamounah, Georgi M Dobrikov, Michael Pittelkow, Stephan P A Sauer, Poul Erik Hansen
Azo-hydrazone molecular switches: Synthesis and NMR conformational investigation. Magnetic resonance in chemistry : MRC 59 (11) (2021)
Cecilie L Andersen, Evanildo G Lacerda, Jørn Bolstad Christensen, Stephan P A Sauer, Ole Hammerich
Prediction of the standard potentials for one-electron oxidation of N,N,N',N' tetrasubstituted p-phenylenediamines by calculation. Physical chemistry chemical physics : PCCP 23 (36) (2021)
Ramiro S Galeano Carrano, Patricio F Provasi, Marta B Ferraro, Ibon Alkorta, Jose Elguero, Stephan P A Sauer
A Density Functional Theory Study of Optical Rotation in Some Aziridine and Oxirane Derivatives. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (8) (2021)
Sarah L V Zahn, Ole Hammerich, Poul Erik Hansen, Stephan P A Sauer
The best density functional theory functional for the prediction of 1 H and 13 C chemical shifts of protonated alkylpyrroles. Journal of computational chemistry 42 (18) (2021)
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Rosendahl Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik Donovan Hedegård, Roberto Di Remigio, Nanna Holmgaard List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P A Sauer, Kurt V Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aagaard Jensen, Patrick Norman
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of chemical physics 152 (21) (2020)
Maria W Jørgensen, Rasmus Faber, Andrea Ligabue, Stephan P A Sauer
Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods. Journal of chemical theory and computation 16 (5) (2020)
Jéssica Boreli Dos Reis Lino, Stephan P A Sauer, Teodorico de Castro Ramalho
Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: A Theoretical Investigation. The journal of physical chemistry. A 124 (24) (2020)
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. Journal of computational chemistry 41 (1) (2019)
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. Journal of computational chemistry 39 (32) (2019)
Patrick A Aggelund, Stephan P A Sauer, Frank Jensen
Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. The Journal of chemical physics 149 (4) (2018)
Stephan P A Sauer, John R Sabin, Jens Oddershede
Z-dependence of mean excitation energies for second and third row atoms and their ions. The Journal of chemical physics 148 (17) (2018)
Evanildo G Lacerda, Fadhil S Kamounah, Kaline Coutinho, Stephan P A Sauer, Poul Erik Hansen, Ole Hammerich
Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (1) (2018)
Rasmus Faber, Stephan P A Sauer, Jürgen Gauss
Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels. Journal of chemical theory and computation 13 (2) (2017)
Pi A B Haase, Michal Repisky, Stanislav Komorovsky, Jesper Bendix, Stephan P A Sauer
Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2- and [IrF6 ]2. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (20) (2017)
Birgitte O Milhøj, Stephan P A Sauer
The Effect of Solvation on the Radiation Damage Rate Constants for Adenine. Chemphyschem : a European journal of chemical physics and physical chemistry 17 (19) (2016)
Marzena Jankowska, Teobald Kupka, Leszek Stobiński, Rasmus Faber, Evanildo G Lacerda, 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. Journal of computational chemistry 37 (4) (2015)

Stephan P A Sauer.css-eqlu8i{font-size:small;padding-left:4px;} (S P A Sauer)

Publication Activity (10 Years)

Top Topics

Top Venues

Stephan P A Sauer (S P A Sauer)