Paul AC - Search Results

1

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, Manjanat… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: paul sk, paul ac. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.

2

Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking.

Dempwolff AL, Paul AC, Belogolova AM, Trofimov AB, Dreuw A. Dempwolff AL, et al. Among authors: paul ac. J Chem Phys. 2020 Jan 14;152(2):024125. doi: 10.1063/1.5137794. J Chem Phys. 2020. PMID: 31941293

3

Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation.

Dempwolff AL, Paul AC, Belogolova AM, Trofimov AB, Dreuw A. Dempwolff AL, et al. Among authors: paul ac. J Chem Phys. 2020 Jan 14;152(2):024113. doi: 10.1063/1.5137792. J Chem Phys. 2020. PMID: 31941330

4

e^T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.

Folkestad SD, Kjønstad EF, Myhre RH, Andersen JH, Balbi A, Coriani S, Giovannini T, Goletto L, Haugland TS, Hutcheson A, Høyvik IM, Moitra T, Paul AC, Scavino M, Skeidsvoll AS, Tveten ÅH, Koch H. Folkestad SD, et al. Among authors: paul ac. J Chem Phys. 2020 May 14;152(18):184103. doi: 10.1063/5.0004713. J Chem Phys. 2020. PMID: 32414265

5

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods.

Fedotov DA, Paul AC, Posocco P, Santoro F, Garavelli M, Koch H, Coriani S, Improta R. Fedotov DA, et al. Among authors: paul ac. J Chem Theory Comput. 2021 Mar 9;17(3):1638-1652. doi: 10.1021/acs.jctc.0c01150. Epub 2021 Feb 2. J Chem Theory Comput. 2021. PMID: 33529532 Free article.

6

Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study.

Fedotov DA, Paul AC, Koch H, Santoro F, Coriani S, Improta R. Fedotov DA, et al. Among authors: paul ac. Phys Chem Chem Phys. 2022 Feb 23;24(8):4987-5000. doi: 10.1039/d1cp04340d. Phys Chem Chem Phys. 2022. PMID: 35142309

7

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum.

Moitra T, Paul AC, Decleva P, Koch H, Coriani S. Moitra T, et al. Among authors: paul ac. Phys Chem Chem Phys. 2022 Apr 6;24(14):8329-8343. doi: 10.1039/d1cp04695k. Phys Chem Chem Phys. 2022. PMID: 35322814

8

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

9

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.

10

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

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