المؤلفون: Reinholdt, Peter, Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob

مصطلحات موضوعية: Physics - Chemical Physics, Quantum Physics

URL الوصول: http://arxiv.org/abs/2501.07231

المؤلفون: Reinholdt, Peter, Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2411.03852

المؤلفون: Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia

مصطلحات موضوعية: Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2408.09308

المؤلفون: Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Sauer, Stephan P. A., Coriani, Sonia, Kongsted, Jacob

المصدر: J. Chem. Phys. 161, 124112 (2024)

مصطلحات موضوعية: Quantum Physics

URL الوصول: http://arxiv.org/abs/2406.17141

المؤلفون: von Buchwald, Theo Juncker, Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia

المصدر: J. Chem. Theory Comput. 2024, 20, 16, 7093-7101

مصطلحات موضوعية: Physics - Chemical Physics, Physics - Computational Physics, Quantum Physics

URL الوصول: http://arxiv.org/abs/2404.16586

المؤلفون: Nagy, Dániel, Reinholdt, Peter, Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Fitzpatrick, Aaron, Knecht, Stefan, Kongsted, Jacob, Coriani, Sonia, Sauer, Stephan P. A.

المصدر: J. Phys. Chem. A 128(30), 6305-6315 (2024)

مصطلحات موضوعية: Quantum Physics, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2404.14531

المؤلفون: Reinholdt, Peter, Kjellgren, Erik Rosendahl, Fuglsbjerg, Juliane Holst, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob

المصدر: J. Chem. Theory Comput. 2024, 20, 9, 3729-3740

مصطلحات موضوعية: Physics - Chemical Physics, Quantum Physics

URL الوصول: http://arxiv.org/abs/2402.12186

المؤلفون: Bager, Svend L., Zamok, Luna, Sauer, Stephan P. A., Johnson, Matthew S.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2401.10053

المؤلفون: Fuglsbjerg, Juliane H., Nagy, Dániel, Jensen, Hans Jørgen Aa., Sauer, Stephan P. A.

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2401.06101

المؤلفون: Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Reinholdt, Peter, Jensen, Phillip W. K., Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia

المصدر: J. Chem. Theory Comput. 2024, 20, 3551-3565

مصطلحات موضوعية: Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2312.13937

المؤلفون: Wu, Haide, Hemmingsen, Lars, Sauer, Stephan P. A.

المصدر: Magn. Reson. Chem. 62, 648-669 (2024)

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2312.13120

المؤلفون: Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Coriani, Sonia, Kongsted, Jacob, Sauer, Stephan P. A.

المصدر: J. Chem. Theory Comput. 2024, 20, 9, 3613-3625

مصطلحات موضوعية: Quantum Physics, Physics - Chemical Physics, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2312.12386

المؤلفون: Kjellgren, Erik Rosendahl, Reinholdt, Peter, Fitzpatrick, Aaron, Talarico, Walter N., Jensen, Phillip W. K., Sauer, Stephan P. A., Coriani, Sonia, Knecht, Stefan, Kongsted, Jacob

مصطلحات موضوعية: Quantum Physics, Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2312.01926

المؤلفون: Jessen, Louise Møller, Sauer, Stephan P. A.

المصدر: J. Chem. Phys. 160, 064102 (2024)

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/2312.00705

المؤلفون: Fuglsbjerg, Juliane Holst, Nagy, Dániel, Jensen, Hans Jørgen Aagaard, Sauer, Stephan P. A.

المصدر: Fuglsbjerg , J H , Nagy , D , Jensen , H J A & Sauer , S P A 2024 , ' Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies ' , The Journal of Chemical Physics , vol. 160 , no. 20 , 204102 . https://doi.org/10.48550/arXiv.2401.06101 , https://doi.org/10.1063/5.0197228

وصف الملف: application/pdf

الاتاحة: https://researchprofiles.ku.dk/da/publications/performance-of-rangeseparated-longrange-soppa-shortrange-density-functional-theory-method-for-vertical-excitation-energies(f01d082f-5ce1-42e7-ada2-53db05e7f652).html
https://doi.org/10.48550/arXiv.2401.06101
https://curis.ku.dk/ws/files/390584672/arXiv_2401.06101_2004_Fuglsbjerg.pdf
https://curis.ku.dk/ws/files/392592206/JCP24_AR_00207.pdf

المؤلفون: Ekstrøm, Anna Thorn, Hansen, Vera Staun, Sauer, Stephan P. A.

المصدر: Ekstrøm , A T , Hansen , V S & Sauer , S P A 2024 , ' The Importance of Anharmonicity and Solvent Effects on the OH Radical Attack on Nucleobases ' , International Journal of Molecular Sciences (Online) , vol. 25 , no. 6 , 3118 . https://doi.org/10.3390/ijms25063118

مصطلحات موضوعية: /dk/atira/pure/core/keywords/TheFacultyOfScience, Faculty of Science, Radiation Therapy, DNA, OH radical, nucleobases

وصف الملف: application/pdf

الاتاحة: https://curis.ku.dk/portal/da/publications/the-importance-of-anharmonicity-and-solvent-effects-on-the-oh-radical-attack-on-nucleobases(bf55f495-3f5b-4236-a9fb-7bbc621f6f60).html
https://doi.org/10.3390/ijms25063118
https://curis.ku.dk/ws/files/384577412/IJMS_25_03118_2024_Ekstr_m.pdf

المؤلفون: Wu, Haide, Hemmingsen, Lars Bo Stegeager, Sauer, Stephan P. A.

المصدر: Wu , H , Hemmingsen , L B S & Sauer , S P A 2024 , ' On the Geometry Dependence of the NMR Chemical Shift of Mercury in Thiolate Complexes : A Relativistic DFT Study ' , Magnetic Resonance in Chemistry , vol. 62 , no. 9 , pp. 648-669 . https://doi.org/10.48550/arXiv.2312.13120 , https://doi.org/10.1002/mrc.5452

مصطلحات موضوعية: /dk/atira/pure/core/keywords/TheFacultyOfScience, Faculty of Science, NMR, mercury, ZORA, Relativistic Effects, 4-Component Calculations, Density Functional Theory

وصف الملف: application/pdf

الاتاحة: https://researchprofiles.ku.dk/da/publications/on-the-geometry-dependence-of-the-nmr-chemical-shift-of-mercury-in-thiolate-complexes(64489065-f3fb-46e3-81bb-7a2cc71e12df).html
https://doi.org/10.48550/arXiv.2312.13120
https://curis.ku.dk/ws/files/389316588/arXiv_2312.13120_2023_Wu.pdf
https://curis.ku.dk/ws/files/403607753/Magnetic_Reson_in_Chemistry_2024_Wu_On_the_geometry_dependence_of_the_nuclear_magnetic_resonance_chemical_shift_of.pdf

المؤلفون: Bager, Svend L., Zamok, Luna, Sauer, Stephan P. A., Johnson, Matthew S.

مصطلحات موضوعية: Physics - Chemical Physics

Relation: http://arxiv.org/abs/2401.10053

الاتاحة: http://arxiv.org/abs/2401.10053

المؤلفون: Kjellgren, Erik Rosendahl, Reinholdt, Peter, Fitzpatrick, Aaron, Talarico, Walter N., Jensen, Phillip W. K., Sauer, Stephan P. A., Coriani, Sonia, Knecht, Stefan, Kongsted, Jacob

المصدر: Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-8, 8p

مصطلحات موضوعية: SELF-consistent field theory, DIELS-Alder reaction, CHEMICAL systems, CHEMICAL models, QUANTUM computing

المؤلفون: Bro-Jørgensen, William, Sauer, Stephan P. A., Solomon, Gemma C., Garner, Marc H.

المساهمون: Carlsbergfondet, Danmarks Frie Forskningsfond, European Research Council

الاتاحة: https://doi.org/10.26434/chemrxiv-2025-9hqwk
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/677bc4be81d2151a021200d6/original/substantial-magnetic-fields-arising-from-ballistic-ring-currents-in-single-molecule-junctions.pdf