Efficient and Flexible Computation of Many-Electron Wave Function Overlaps von Plasser, Felix, Ruckenbauer, Matthias, Mai, Sebastian, Oppel, Markus, Marquetand, Philipp, González, Leticia

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A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex von Freitag, Leon, Lindenbauer, Leopold, Oppel, Markus, González, Leticia

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OpenMolcas: From Source Code to Insight von Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

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Enhancing Intersystem Crossing in Phenotiazinium Dyes by Intercalation into DNA von Nogueira, Juan J., Oppel, Markus, González, Leticia

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Cover Feature: Oxygen‐Doped PAH Electrochromes: Difurano, Dipyrano, and Furano‐Pyrano Containing Naphthalene‐Cored Molecules (Eur. J. Org. Chem. 2/2022) von Fletcher‐Charles, Jack, Ferreira, Rúben R., Abraham, Michael, Romito, Deborah, Oppel, Markus, González, Leticia, Bonifazi, Davide

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Discrimination of 1,1-difluoroethylene nuclear spin isomers in the presence of non-adiabatic coupling terms von Gómez, Sandra, Oppel, Markus, González, Leticia

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Drug design on quantum computers von Santagati, Raffaele, Aspuru-Guzik, Alan, Babbush, Ryan, Degroote, Matthias, González, Leticia, Kyoseva, Elica, Moll, Nikolaj, Oppel, Markus, Parrish, Robert M., Rubin, Nicholas C., Streif, Michael, Tautermann, Christofer S., Weiss, Horst, Wiebe, Nathan, Utschig-Utschig, Clemens

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Controlling the Excited-State Dynamics of Nuclear Spin Isomers Using the Dynamic Stark Effect von Waldl, Maria, Oppel, Markus, González, Leticia

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Oxygen‐Doped PAH Electrochromes: Difurano, Dipyrano, and Furano‐Pyrano Containing Naphthalene‐Cored Molecules von Fletcher‐Charles, Jack, Ferreira, Rúben R., Abraham, Michael, Romito, Deborah, Oppel, Markus, González, Leticia, Bonifazi, Davide

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry von Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Péter G., Pitzer, Russell M., Aquino, Adelia J. A., Araújo do Nascimento, Mayzza M., Barbatti, Mario, Belcher, Lachlan T., Blaudeau, Jean-Philippe, Borges, Itamar, Brozell, Scott R., Carter, Emily A., Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L., Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco B. C., Matsika, Spiridoula, do Monte, Silmar A., Nachtigallová, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol A., Plasser, Felix, Spada, Rene F. K., Stahlberg, Eric A., Ventura, Elizete, Yarkony, David R., Zhang, Zhiyong

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Analysis and control of laser induced fragmentation processes in CpMn(CO) 3 von Daniel, Chantal, Full, Jürgen, González, Leticia, Kaposta, Cristina, Krenz, Marcel, Lupulescu, Cosmin, Manz, Jörn, Minemoto, Shinichirou, Oppel, Markus, Rosendo-Francisco, Porfirio, Vajda, Štefan, Wöste, Ludger

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Separating nuclear spin isomers using a pump–dump laser scheme von Obaid, Rana, Kinzel, Daniel, Oppel, Markus, González, Leticia

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Discrimination of nuclear spin isomers exploiting the excited state dynamics of a quinodimethane derivative von Obaid, Rana, Kinzel, Daniel, Oppel, Markus, González, Leticia

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry von Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Péter G., Pitzer, Russell M., Aquino, Adelia A., Araújo do Nascimento, Mayzza M., Barbatti, Mario, Belcher, Lachlan T., Blaudeau, Jean-Philippe, Borges, Itamar, Brozell, Scott R., Carter, Emily A., Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L., Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco C., Matsika, Spiridoula, do Monte, Silmar A., Nachtigallová, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol A., Plasser, Felix, Spada, Rene K., Stahlberg, Eric A., Ventura, Elizete, Yarkony, David R., Zhang, Zhiyong

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OpenMolcas: From Source Code to Insight von Galvan, Ignacio Fdez, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan, Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland

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Hydrogen adsorption on the tetragonal ZrO2(101) surface: a theoretical study of an important catalytic reactantElectronic supplementary information (ESI) available: data for geomet... von Hofmann, Alexander, Clark, Stewart J., Oppel, Markus, Hahndorf, Ina

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IR + UV laser pulse control of momenta directed to specific products: Quantum model simulations for HOD → H + OD versus HO + D von ELGHOBASHI, Nadia, KRAUSE, Pascal, MANZ, Jörn, OPPEL, Markus

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Application of optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules von Ambrosek, David, Oppel, Markus, González, Leticia, May, Volkhard

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Theory of ultrafast nonresonant multiphoton transitions in polyatomic molecules: Basics and application to optimal control theory von May, Volkhard, Ambrosek, David, Oppel, Markus, González, Leticia

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Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn(CO) 3 von Ambrosek, David, Oppel, Markus, González, Leticia, May, Volkhard

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