2022

• Fedotov, Daniil; Paul, Alexander Christian; Koch, Henrik; Santoro, Fabrizio; Coriani, Sonia; Improta, Roberto. (2022) Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study. Physical Chemistry, Chemical Physics - PCCP. volum 24 (8).
  Academic article
• Moitra, Torsha; Paul, Alexander Christian; Decleva, Piero; Koch, Henrik; Coriani, Sonia. (2022) Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum. Physical Chemistry, Chemical Physics - PCCP. volum 24 (14).
  Academic article
• Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Koch, Henrik. (2022) Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3. Journal of Chemical Theory and Computation. volum 18 (9).
  Academic article
• Skeidsvoll, Andreas Sæther; Moitra, Torsha; Balbi, Alice; Paul, Alexander Christian; Coriani, Sonia; Koch, Henrik. (2022) Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory. Physical Review A (PRA). volum 105 (2).
  Academic article

2021

• Epifanovsky, Evgeny; Gilbert, Andrew; 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; 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; Ying, Zhu; 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, Yin-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 Christian; Paul, Suranjan K.; Pavošević, 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 III, A. Eugene; DiStasio Jr., Robert A.; Dreuw, Andreas; Dunietz, Barry D.; Furlani, Thomas R.; Goddard III, 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.; Voorhis, Troy Van; Wesolowski, Tomasz A.; Whaley, K. Birgitta; Woodcock III, H. Lee; Zimmerman, Paul M.; Faraji, Shirin; Gill, Peter M. W.; Head-Gordon, Martin; Herbert, John M.; Krylov, Anna I.. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Journal of Chemical Physics. volum 155 (8).
  Academic article
• Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto. (2021) Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods. Journal of Chemical Theory and Computation. volum 17 (3).
  Academic article
• Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J.. (2021) Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory. Journal of Chemical Theory and Computation.
  Academic article
• Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie. (2021) Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models. Journal of Computational Chemistry. volum 42 (20).
  Academic article
• Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik. (2021) New and efficient implementation of CC3. Journal of Chemical Theory and Computation. volum 17.
  Academic article
• Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus. (2021) Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine. Faraday discussions. volum 228.
  Academic article

2020

• Dempwolff, Adrian L.; Paul, Alexander Christian; Belogolova, Alexandra M.; Trofimov, Alexander B.; Dreuw, Andreas. (2020) Intermediate state representation approach to physical properties of molecular electron-detached states. I. Theory and implementation. Journal of Chemical Physics. volum 152 (2).
  Academic article
• Dempwolff, Adrian L.; Paul, Alexander Christian; Belogolova, Alexandra M.; Trofimov, Alexander B.; Dreuw, Andreas. (2020) Intermediate state representation approach to physical properties of molecular electron-detached states. II. Benchmarking. Journal of Chemical Physics. volum 152 (2).
  Academic article
• Folkestad, Sarai Dery; Kjønstad, Eirik Fadum; Myhre, Rolf Heilemann; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Moitra, Torsha; Paul, Alexander Christian; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund; Koch, Henrik. (2020) eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods. Journal of Chemical Physics. volum 152 (18).
  Academic article
• Koch, Henrik; Andersen, Josefine; Balbi, Alice; Coriani, Sonia; Folkestad, Sarai Dery; Giovannini, Tommaso; Goletto, Linda; Haugland, Tor Strømsem; Hutcheson, Anders; Høyvik, Ida-Marie; Kjønstad, Eirik Fadum; Moitra, Torsha; Myhre, Rolf Heilemann; Paul, Alexander Christian; Roet, Sander; Scavino, Marco; Skeidsvoll, Andreas Sæther; Tveten, Åsmund. (2020) eT - an electronic structure program. https://gitlab.com/eT-program/eT, https://gitlab.com/eT-program/eT. 2020.
  Software