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Recent developments in the general atomic and molecular electronic structure system.
J Chem Phys. 2020 Apr 21;152(15):154102. doi: 10.1063/5.0005188.
J Chem Phys. 2020.
PMID: 32321259
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, M…
See abstract for full author list ➔
Epifanovsky E, et al. Among authors: gunina ao.
J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522.
J Chem Phys. 2021.
PMID: 34470363
Free PMC article.
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Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections.
Gunina AO, Krylov AI.
Gunina AO, et al.
J Phys Chem A. 2016 Dec 15;120(49):9841-9856. doi: 10.1021/acs.jpca.6b10098. Epub 2016 Dec 5.
J Phys Chem A. 2016.
PMID: 27973800
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Photoelectron wave function in photoionization: plane wave or Coulomb wave?
Gozem S, Gunina AO, Ichino T, Osborn DL, Stanton JF, Krylov AI.
Gozem S, et al. Among authors: gunina ao.
J Phys Chem Lett. 2015 Nov 19;6(22):4532-40. doi: 10.1021/acs.jpclett.5b01891. Epub 2015 Nov 4.
J Phys Chem Lett. 2015.
PMID: 26509428
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To Be or Not To Be a Molecular Ion: The Role of the Solvent in Photoionization of Arginine.
Barrozo A, Xu B, Gunina AO, Jacobs MI, Wilson K, Kostko O, Ahmed M, Krylov AI.
Barrozo A, et al. Among authors: gunina ao.
J Phys Chem Lett. 2019 Apr 18;10(8):1860-1865. doi: 10.1021/acs.jpclett.9b00494. Epub 2019 Apr 4.
J Phys Chem Lett. 2019.
PMID: 30933520
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Thermodynamic properties of the gaseous gallium molybdates and tungstates.
Lopatin SI, Shugurov SM, Gunina AO.
Lopatin SI, et al. Among authors: gunina ao.
J Phys Chem A. 2009 Dec 3;113(48):13469-74. doi: 10.1021/jp903619g.
J Phys Chem A. 2009.
PMID: 19831372
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Gaseous vanadium molybdate and tungstates: thermodynamic properties and structures.
Gunina AO, Lopatin SI, Shugurov SM.
Gunina AO, et al.
Inorg Chem. 2012 May 7;51(9):4918-24. doi: 10.1021/ic201644f. Epub 2012 Apr 12.
Inorg Chem. 2012.
PMID: 22497535
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