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Number of items: 17.

Vidal, Marta L., Manby, Frederick Roy and Knowles, Peter J. 2022. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity. The Journal of Chemical Physics 156 (20) , 204119. 10.1063/5.0089412
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Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavo?evi?, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M. and Krylov, Anna I. 2021. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics 155 (8) , 084801. 10.1063/5.0055522
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Halbert, Loïc, Vidal, Marta L., Shee, Avijit, Coriani, Sonia and Severo Pereira Gomes, André 2021. Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian. Journal of Chemical Theory and Computation 17 (6) , pp. 3583-3598. 10.1021/acs.jctc.0c01203
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Tsuru, Shota, Vidal, Marta L., Pápai, Mátyás, Krylov, Anna I., Møller, Klaus B. and Coriani, Sonia 2021. An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy. Structural Dynamics 8 (2) , 024101. 10.1063/4.0000070
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Fransson, Thomas, Brumboiu, Iulia E., Vidal, Marta L., Norman, Patrick, Coriani, Sonia and Dreuw, Andreas 2021. XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions. Journal of Chemical Theory and Computation 17 (3) , pp. 1618-1637. 10.1021/acs.jctc.0c01082
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Epshtein, Michael, Scutelnic, Valeriu, Yang, Zheyue, Xue, Tian, Vidal, Marta L., Krylov, Anna I., Coriani, Sonia and Leone, Stephen R. 2020. Table-top X-ray spectroscopy of benzene radical cation. The Journal of Physical Chemistry A 124 (46) , pp. 9524-9531. 10.1021/acs.jpca.0c08736

Vidal, Marta L., Epshtein, Michael, Scutelnic, Valeriu, Yang, Zheyue, Xue, Tian, Leone, Stephen R., Krylov, Anna I. and Coriani, Sonia 2020. Interplay of open-shell spin-coupling and Jahn–Teller distortion in benzene radical cation probed by X-ray spectroscopy. The Journal of Physical Chemistry A 124 (46) , pp. 9532-9541. 10.1021/acs.jpca.0c08732

Vidal, Marta L., Pokhilko, Pavel, Krylov, Anna I. and Coriani, Sonia 2020. Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra. Journal of Physical Chemistry Letters 11 (19) , pp. 8314-8321. 10.1021/acs.jpclett.0c02027

Kjellsson, L., Nanda, K. D., Rubensson, J. E., Doumy, G., Southworth, S. H., Ho, P. J., March, A. M., Al Haddad, A., Kumagai, Y., Tu, M. F., Schaller, R. D., Debnath, T., Bin Mohd Yusof, M. S., Arnold, C., Schlotter, W. F., Moeller, S., Coslovich, G., Koralek, J. D., Minitti, M. P., Vidal, M. L., Simon, M., Santra, R., Loh, Z.-H., Coriani, S., Krylov, A. I. and Young, L. 2020. Resonant inelastic x-ray scattering reveals hidden local transitions of the aqueous OH radical. Physical Review Letters 124 (23) , 236001. 10.1103/PhysRevLett.124.236001

Saue, Trond, Bast, Radovan, Gomes, André Severo Pereira, Jensen, Hans Jørgen Aa., Visscher, Lucas, Aucar, Ignacio Agustín, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Fasshauer, Elke, Fleig, Timo, Halbert, Loïc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K., Vidal, Marta L., Nayak, Malaya K., Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki and van Stralen, Joost N. P. 2020. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics 152 (20) , 204104. 10.1063/5.0004844
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Sarangi, Ronit, Vidal, Marta L., Coriani, Sonia and Krylov, Anna I. 2020. On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy. Molecular Physics 118 (19-20) , e1769872. 10.1080/00268976.2020.1769872

Nanda, Kaushik D., Vidal, Marta L., Faber, Rasmus, Coriani, Sonia and Krylov, Anna I. 2020. How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation. Physical Chemistry Chemical Physics 22 (5) , pp. 2629-2641. 10.1039/C9CP03688A

Vidal, Marta L., Krylov, Anna I. and Coriani, Sonia 2020. Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states. Physical Chemistry Chemical Physics 22 (5) , pp. 2693-2703. 10.1039/C9CP03695D

Tsuru, Shota, Vidal, Marta L., Pápai, Mátyás, Krylov, Anna I., Møller, Klaus B. and Coriani, Sonia 2019. Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations. The Journal of Chemical Physics 151 (12) , 124114. 10.1063/1.5115154

Vidal, Marta L., Feng, Xintian, Epifanovsky, Evgeny, Krylov, Anna I. and Coriani, Sonia 2019. New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states. Journal of Chemical Theory and Computation 15 (5) , pp. 3117-3133. 10.1021/acs.jctc.9b00039

Pelayo, J. Jesús, Valencia, Israel, García, A. Patricio, Chang, Le, López, Marta, Toffoli, Daniele, Stener, Mauro, Fortunelli, Alessandro and Garzón, Ignacio L. 2018. Chirality in bare and ligand-protected metal nanoclusters. Advances in Physics: X 3 (1) , 1509727. 10.1080/23746149.2018.1509727
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Boggio-Pasqua, Martial, López Vidal, Marta and Garavelli, Marco 2017. Theoretical mechanistic study of self-sensitized photo-oxygenation and singlet oxygen thermal release in a dimethyldihydropyrene derivative. Journal of Photochemistry and Photobiology A: Chemistry 333 , pp. 156-164. 10.1016/j.jphotochem.2016.10.020

This list was generated on Mon Sep 26 04:19:47 2022 BST.


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