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  • Linear response properties of solvated systems: a computational study

    Goletto, L., Gómez, S., Andersen, J. H., Koch, H. & Giovannini, T., 2022, In: Physical Chemistry Chemical Physics. 24, 45, p. 27866-27878

    Research output: Contribution to journalJournal articleResearchpeer-review

  • Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes: An EOM-CCSD Study

    Andersen, J. H., Nanda, K. D., Krylov, A. I. & Coriani, S., 2022, In: Journal of Chemical Theory and Computation. 18, 3, p. 1748–1764 17 p.

    Research output: Contribution to journalJournal articleResearchpeer-review

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

    Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., Gan, Z., Hait, D., Horn, P. R., Jacobson, L. D., Kaliman, I., Kussmann, J., Lange, A. W., Lao, K. U., Levine, D. S., Liu, J., & 200 othersMcKenzie, S. C., Morrison, A. F., Nanda, K. D., Plasser, F., Rehn, D. R., Vidal, M. L., You, Z-Q., Zhu, Y., Alam, B., Albrecht, B. J., Aldossary, A., Alguire, E., Andersen, J. H., Athavale, V., Barton, D., Begam, K., Behn, A., Bellonzi, N., Bernard, Y. A., Berquist, E. J., Burton, H. G. A., Carreras, A., Carter-Fenk, K., Chakraborty, R., Chien, A. D., Closser, K. D., Cofer-Shabica, V., Dasgupta, S., de Wergifosse, M., Deng, J., Diedenhofen, M., Do, H., Ehlert, S., Fang, P-T., Fatehi, S., Feng, Q., Friedhoff, T., Gayvert, J., Ge, Q., Gidofalvi, G., Goldey, M., Gomes, J., González-Espinoza, C. E., Gulania, S., Gunina, A. O., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A., Herbst, M. F., Hernández Vera, M., Hodecker, M., Holden, Z. C., Houck, S., Huang, X., Hui, K., Huynh, B. C., Ivanov, M., Jász, Á., Ji, H., Jiang, H., Kaduk, B., Kähler, S., Khistyaev, K., Kim, J., Kis, G., Klunzinger, P., Koczor-Benda, Z., Koh, J. H., Kosenkov, D., Koulias, L., Kowalczyk, T., Krauter, C. M., Kue, K., Kunitsa, A., Kus, T., Ladjánszki, I., Landau, A., Lawler, K. V., Lefrancois, D., Lehtola, S., Li, R. R., Li, Y-P., Liang, J., Liebenthal, M., Lin, H-H., Lin, Y-S., Liu, F., Liu, K-Y., Loipersberger, M., Luenser, A., Manjanath, A., Manohar, P., Mansoor, E., Manzer, S. F., Mao, S-P., Marenich, A. V., Markovich, T., Mason, S., Maurer, S. A., McLaughlin, P. F., Menger, M. F. S. J., Mewes, J-M., Mewes, S. A., Morgante, P., Mullinax, J. W., Oosterbaan, K. J., Paran, G., Paul, A. C., Paul, S. K., Pavošević, F., Pei, Z., Prager, S., Proynov, E. I., Rák, Á., Ramos-Cordoba, E., Rana, B., Rask, A. E., Rettig, A., Richard, R. M., Rob, F., Rossomme, E., Scheele, T., Scheurer, M., Schneider, M., Sergueev, N., Sharada, S. M., Skomorowski, W., Small, D. W., Stein, C. J., Su, Y-C., Sundstrom, E. J., Tao, Z., Thirman, J., Tornai, G. J., Tsuchimochi, T., Tubman, N. M., Veccham, S. P., Vydrov, O., Wenzel, J., Witte, J., Yamada, A., Yao, K., Yeganeh, S., Yost, S. R., Zech, A., Zhang, I. Y., Zhang, X., Zhang, Y., Zuev, D., Aspuru-Guzik, A., Bell, A. T., Besley, N. A., Bravaya, K. B., Brooks, B. R., Casanova, D., Chai, J-D., Coriani, S., Cramer, C. J., Cserey, G., DePrince, A. E., DiStasio, R. A., Dreuw, A., Dunietz, B. D., Furlani, T. R., Goddard, W. A., Hammes-Schiffer, S., Head-Gordon, T., Hehre, W. J., Hsu, C-P., Jagau, T-C., Jung, Y., Klamt, A., Kong, J., Lambrecht, D. S., Liang, W., Mayhall, N. J., McCurdy, C. W., Neaton, J. B., Ochsenfeld, C., Parkhill, J. A., Peverati, R., Rassolov, V. A., Shao, Y., Slipchenko, L. V., Stauch, T., Steele, R. P., Subotnik, J. E., Thom, A. J. W., Tkatchenko, A., Truhlar, D. G., Van Voorhis, T., Wesolowski, T. A., Whaley, K. B., Woodcock, H. L., Zimmerman, P. M., Faraji, S., Gill, P. M. W., Head-Gordon, M., Herbert, J. M. & Krylov, A. I., 2021, In: Journal of Chemical Physics. 155, 8, 59 p., 084801.

    Research output: Contribution to journalJournal articleResearchpeer-review

    Open Access
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    195 Downloads (Pure)
  • eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

    Folkestad, S. D., Kjønstad, E. F., Myhre, R. H., Andersen, J. H., Balbi, A., Coriani, S., Giovannini, T., Goletto, L., Haugland, T. S., Hutcheson, A., Høyvik, I-M., Moitra, T., Paul, A. C., Scavino, M., Skeidsvoll, A. S., Tveten, Å. H. & Koch, H., 2020, In: Journal of Chemical Physics. 152, 18, 184103 .

    Research output: Contribution to journalJournal articleResearchpeer-review

    Open Access
    File
    133 Downloads (Pure)