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Modern quantum chemistry with [Open]Molcas Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; De Vico, Luca; Delcey, Mickael; Galvan, Ignacio Fdez.; Ferre, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Ake; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas B.; Pedraza-Gonzalez, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Marti, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera Share Save
Advances in the synthesis, characterisation, and mechanistic understanding of active sites in Fezeolites for redox catalysts Bols, Max L.; Rhoda, Hannah M.; Snyder, Benjamin E. R.; Solomon, Edward, I; Pierloot, Kristine; Schoonheydt, Robert A.; Sels, Bert F. Share Save
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OpenMolcas: From Source Code to Insight 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 Share Save
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Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole-Diazineiron(II) Complexes Bibi, Naheed; Ratier de Arruda, Eduardo Guimaraes; Domingo, Alex; Oliveira, Aline Alves; Galuppo, Carolina; Quan Manh Phung; Orra, Naima Mohammed; Beron, Fanny; Paesano, Andrea, Jr.; Pierloot, Kristine; Barboza Formiga, Andre Luiz Share Save
Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C-H Bond Bols, Max L.; Hallaert, Simon D.; Snyder, Benjamin E. R.; Devos, Julien; Plessers, Dieter; Rhoda, Hannah M.; Dusselier, Michiel; Schoonheydt, Robert A.; Pierloot, Kristine; Solomon, Edward, I; Sels, Bert F. Share Save
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Carbon-supported iron complexes as electrocatalysts for the cogeneration of hydroxylamine and electricity in a NO-H2 fuel cell: A combined electrochemical and density functional theory study Sheng, Xia; Alvarez-Gallego, Yolanda; Dominguez-Benetton, Xochitl; Baert, Kitty; Hubin, Annick; Zhao, Hailiang; Mihaylov, Tzvetan T.; Pierloot, Kristine; Vankelecom, Ivo F. J.; Pescarmona, Paolo P. Share Save
Catalytic Reductive Aminolysis of Reducing Sugars: Elucidation of Reaction Mechanism Pelckmans, Michiel; Mihaylov, Tzvetan; Faveere, William; Poissonnier, Jeroen; Van Waes, Frederik; Moonen, Kristof; Marin, Guy B.; Thybaut, Joris W.; Pierloot, Kristine; Sels, Bert F. Share Save
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