Publications by authors named "SP Sauer"

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Redundant parameter dependencies in conventional and quantum linear response and equation of motion theory for unitary parameterized wave functions.
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Stephan P A Sauer, Sonia Coriani

J Chem Phys· October 2025

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Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators.
Erik Rosendahl Kjellgren, Karl Michael Ziems, Peter Reinholdt, Stephan P A Sauer, Sonia Coriani

J Chem Phys· October 2025

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A Computational Study of the Vibrational and Rotational -Factors of the Diatomic Molecules LiH, LiF, CO, CS, SiO, and SiS.
Anna Thorn Ekstrøm, Stephan P A Sauer

J Chem Theory Comput· September 2025

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Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects.
Phillip W K Jensen, Gustav Stausbøll Hedemark, Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Stephan P A Sauer

J Chem Theory Comput· August 2025

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Substantial Magnetic Fields Arising from Ballistic Ring Currents in Single-Molecule Junctions.
William Bro-Jørgensen, Stephan P A Sauer, Gemma C Solomon, Marc H Garner

JACS Au· August 2025

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Critical Limitations in Quantum-Selected Configuration Interaction Methods.
Peter Reinholdt, Karl Michael Ziems, Erik Rosendahl Kjellgren, Sonia Coriani, Stephan P A Sauer

J Chem Theory Comput· July 2025

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RPA(D) and HRPA(D): Calculating NMR Spin-Spin Coupling Constants in Free Amino Acid Residues.
Christoffer H S Møller, Stephan P A Sauer

Magn Reson Chem· April 2025

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Understanding and mitigating noise in molecular quantum linear response for spectroscopic properties on quantum computers.
Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani

Chem Sci· March 2025

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Unraveling the Mechanism of Stereospecific Self-Promoted N-Glycosylations.
Natasha Videcrantz Faurschou, Stephan P A Sauer, Christian Marcus Pedersen

Chemistry· February 2025

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Self-consistent Quantum Linear Response with a Polarizable Embedding Environment.
Peter Reinholdt, Erik Kjellgren, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer

J Phys Chem A· February 2025

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Hg NMR Shielding and Chemical Shifts of 2-, 3-, and 4-Coordinate Hg(II)-Thiolate Species.
Louise M Jessen, Stephan P A Sauer, Lars Hemmingsen

Inorg Chem· December 2024

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On the Performance of Second-Order Polarization Propagator Methods in the Calculation of and NMR Spin-Spin Coupling Constants.
Marinella de Giovanetti, Rodrigo A Cormanich, Stephan P A Sauer

J Chem Theory Comput· December 2024

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Correction: Schaltz et al. A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine. 2023, , 8192.
Kasper F Schaltz, Stephan P A Sauer

Int J Mol Sci· November 2024

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On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study.
Haide Wu, Lars Hemmingsen, Stephan P A Sauer

Magn Reson Chem· September 2024

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Divergences in classical and quantum linear response and equation of motion formulations.
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Stephan P A Sauer, Sonia Coriani

J Chem Phys· September 2024

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Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators.
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Stephan P A Sauer

J Phys Chem A· August 2024

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Reduced Density Matrix Formulation of Quantum Linear Response.
Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren, Stephan P A Sauer, Jacob Kongsted

J Chem Theory Comput· August 2024

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Capturing Mercury-197m/g for Auger Electron Therapy and Cancer Theranostic with Sulfur-Containing Cyclen-Based Macrocycles.
Marianna Tosato, Parmissa Randhawa, Mattia Asti, Lars B S Hemmingsen, Catriona Ann O'Shea, Stephan P A Sauer

Inorg Chem· July 2024

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Which Options Exist for NISQ-Friendly Linear Response Formulations?
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer

J Chem Theory Comput· May 2024

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Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer.
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer

J Chem Theory Comput· May 2024

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Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing.
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer

J Chem Theory Comput· May 2024

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Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies.
Juliane H Fuglsbjerg, Dániel Nagy, Hans Jørgen Aa Jensen, Stephan P A Sauer

J Chem Phys· May 2024

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The variational quantum eigensolver self-consistent field method within a polarizable embedded framework.
Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N Talarico, Phillip W K Jensen, Stephan P A Sauer

J Chem Phys· March 2024

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The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases.
Anna Thorn Ekstrøm, Vera Staun Hansen, Stephan P A Sauer

Int J Mol Sci· March 2024

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On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds.
Louise Møller Jessen, Stephan P A Sauer

J Chem Phys· February 2024

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