Paul AC - Search Results

1

Tensor Train Optimization for Conformational Sampling of Organic Molecules.

Zurek C, Mallaev RA, Paul AC, van Staalduinen N, Pracht P, Ellerbrock R, Bannwarth C. Zurek C, et al. Among authors: paul ac. J Chem Theory Comput. 2025 Jan 22. doi: 10.1021/acs.jctc.4c01275. Online ahead of print. J Chem Theory Comput. 2025. PMID: 39841125

2

Cardiac output-guided haemodynamic therapy for patients undergoing major gastrointestinal surgery: OPTIMISE II randomised clinical trial.

OPTIMISE II Trial Group. OPTIMISE II Trial Group. BMJ. 2024 Dec 3;387:e080439. doi: 10.1136/bmj-2024-080439. BMJ. 2024. PMID: 39626899 Free article. Clinical Trial.

3

Photoinduced hydrogen dissociation in thymine predicted by coupled cluster theory.

Kjønstad EF, Fajen OJ, Paul AC, Angelico S, Mayer D, Gühr M, Wolf TJA, Martínez TJ, Koch H. Kjønstad EF, et al. Among authors: paul ac. Nat Commun. 2024 Nov 22;15(1):10128. doi: 10.1038/s41467-024-54436-2. Nat Commun. 2024. PMID: 39578441 Free PMC article.

4

Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium.

Folkestad SD, Paul AC, Paul Née Matveeva R, Reinholdt P, Coriani S, Odelius M, Koch H. Folkestad SD, et al. Among authors: paul ac. J Chem Theory Comput. 2024 May 28;20(10):4161-4169. doi: 10.1021/acs.jctc.4c00105. Epub 2024 May 7. J Chem Theory Comput. 2024. PMID: 38713524 Free PMC article.

5

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory.

Folkestad SD, Paul AC, Paul Née Matveeva R, Coriani S, Odelius M, Iannuzzi M, Koch H. Folkestad SD, et al. Among authors: paul ac. Nat Commun. 2024 Apr 26;15(1):3551. doi: 10.1038/s41467-024-47690-x. Nat Commun. 2024. PMID: 38670938 Free PMC article.

6

Core-ionization spectrum of liquid water.

Dey S, Folkestad SD, Paul AC, Koch H, Krylov AI. Dey S, et al. Among authors: paul ac. Phys Chem Chem Phys. 2024 Jan 17;26(3):1845-1859. doi: 10.1039/d3cp02499g. Phys Chem Chem Phys. 2024. PMID: 38174659

7

Electronic Characterization of Glycolaldehyde: Experimental and Theoretical Insights from the Core- and Valence-Level Spectroscopy.

Folkestad SD, Paul AC, Ponzi A, Grazioli C, Coreno M, de Simone M, Koch H, Coriani S. Folkestad SD, et al. Among authors: paul ac. J Phys Chem A. 2023 Dec 21;127(50):10621-10631. doi: 10.1021/acs.jpca.3c06703. Epub 2023 Dec 12. J Phys Chem A. 2023. PMID: 38084657

8

(2,4-Di-chloro-benzyl-idene)[2-(1H-indol-3-yl)eth-yl]amine.

Murugan S, Paul AC, Khamrang T, Kavitha SJ, Rajakannan V, Hemamalini M. Murugan S, et al. Among authors: paul ac. IUCrdata. 2023 Sep 12;8(Pt 9):x230780. doi: 10.1107/S2414314623007800. eCollection 2023 Sep. IUCrdata. 2023. PMID: 37818473 Free PMC article.

9

Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3.

Paul AC, Folkestad SD, Myhre RH, Koch H. Paul AC, et al. J Chem Theory Comput. 2022 Sep 13;18(9):5246-5258. doi: 10.1021/acs.jctc.2c00164. Epub 2022 Aug 3. J Chem Theory Comput. 2022. PMID: 35921447 Free PMC article.

10

A combined experimental and computational study on the transition of the calcium isopropoxide radical as a candidate for direct laser cooling.

Telfah H, Sharma K, Paul AC, Riyadh SMS, Miller TA, Liu J. Telfah H, et al. Among authors: paul ac. Phys Chem Chem Phys. 2022 Apr 13;24(15):8749-8762. doi: 10.1039/d1cp04107j. Phys Chem Chem Phys. 2022. PMID: 35352070

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