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OpenMolcas: From Source Code to Insight
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OpenMolcas: From Source Code to Insight

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

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.5925-5964 [Periódico revisado por pares]

United States: American Chemical Society

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2
Modern quantum chemistry with [Open]Molcas
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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, Mickaël ; Fdez. Galván, Ignacio ; Ferré, Nicolas ; Freitag, Leon ; Garavelli, Marco ; Gong, Xuejun ; Knecht, Stefan ; Larsson, Ernst D. ; Lindh, Roland ; Lundberg, Marcus ; Malmqvist, Per Åke ; Nenov, Artur ; Norell, Jesper ; Odelius, Michael ; Olivucci, Massimo ; Pedersen, Thomas B. ; Pedraza-González, Laura ; Phung, Quan M. ; Pierloot, Kristine ; Reiher, Markus ; Schapiro, Igor ; Segarra-Martí, Javier ; Segatta, Francesco ; Seijo, Luis ; Sen, Saumik ; Sergentu, Dumitru-Claudiu ; Stein, Christopher J. ; Ungur, Liviu ; Vacher, Morgane ; Valentini, Alessio ; Veryazov, Valera

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214117-214117 [Periódico revisado por pares]

Melville: American Institute of Physics

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3
Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
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Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

Kunnus, Kristjan ; Vacher, Morgane ; Harlang, Tobias C B ; Kjær, Kasper S ; Haldrup, Kristoffer ; Biasin, Elisa ; van Driel, Tim B ; Pápai, Mátyás ; Chabera, Pavel ; Liu, Yizhu ; Tatsuno, Hideyuki ; Timm, Cornelia ; Källman, Erik ; Delcey, Mickaël ; Hartsock, Robert W ; Reinhard, Marco E ; Koroidov, Sergey ; Laursen, Mads G ; Hansen, Frederik B ; Vester, Peter ; Christensen, Morten ; Sandberg, Lise ; Németh, Zoltán ; Szemes, Dorottya Sárosiné ; Bajnóczi, Éva ; Alonso-Mori, Roberto ; Glownia, James M ; Nelson, Silke ; Sikorski, Marcin ; Sokaras, Dimosthenis ; Lemke, Henrik T ; Canton, Sophie E ; Møller, Klaus B ; Nielsen, Martin M ; Vankó, György ; Wärnmark, Kenneth ; Sundström, Villy ; Persson, Petter ; Lundberg, Marcus ; Uhlig, Jens ; Gaffney, Kelly J

Nature communications, 2020-01, Vol.11 (1), p.634-634, Article 634 [Periódico revisado por pares]

England: Nature Publishing Group

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4
2p x-ray absorption spectroscopy of 3d transition metal systems
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2p x-ray absorption spectroscopy of 3d transition metal systems

de Groot, Frank M.F. ; Elnaggar, Hebatalla ; Frati, Federica ; Wang, Ru-pan ; Delgado-Jaime, Mario U. ; van Veenendaal, Michel ; Fernandez-Rodriguez, Javier ; Haverkort, Maurits W. ; Green, Robert J. ; van der Laan, Gerrit ; Kvashnin, Yaroslav ; Hariki, Atsushi ; Ikeno, Hidekazu ; Ramanantoanina, Harry ; Daul, Claude ; Delley, Bernard ; Odelius, Michael ; Lundberg, Marcus ; Kuhn, Oliver ; Bokarev, Sergey I. ; Shirley, Eric ; Vinson, John ; Gilmore, Keith ; Stener, Mauro ; Fronzoni, Giovanna ; Decleva, Piero ; Kruger, Peter ; Retegan, Marius ; Joly, Yves ; Vorwerk, Christian ; Draxl, Claudia ; Rehr, John ; Tanaka, Arata

Journal of electron spectroscopy and related phenomena, 2021-05, Vol.249, p.147061, Article 147061 [Periódico revisado por pares]

United States: Elsevier B.V

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5
Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions
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Accelerating proton-coupled electron transfer of metal hydrides in catalyst model reactions

Liu, Tianfei ; Guo, Meiyuan ; Orthaber, Andreas ; Lomoth, Reiner ; Lundberg, Marcus ; Ott, Sascha ; Hammarström, Leif

Nature chemistry, 2018-08, Vol.10 (8), p.881-887 [Periódico revisado por pares]

England: Nature Publishing Group

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6
Molecular Basis of the Chemiluminescence Mechanism of Luminol
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Molecular Basis of the Chemiluminescence Mechanism of Luminol

Giussani, Angelo ; Farahani, Pooria ; Martínez‐Muñoz, Daniel ; Lundberg, Marcus ; Lindh, Roland ; Roca‐Sanjuán, Daniel

Chemistry : a European journal, 2019-04, Vol.25 (20), p.5202-5213 [Periódico revisado por pares]

Germany: Wiley Subscription Services, Inc

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7
Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives
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Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

Kunnus, Kristjan ; Zhang, Wenkai ; Delcey, Mickaël G ; Pinjari, Rahul V ; Miedema, Piter S ; Schreck, Simon ; Quevedo, Wilson ; Schröder, Henning ; Föhlisch, Alexander ; Gaffney, Kelly J ; Lundberg, Marcus ; Odelius, Michael ; Wernet, Philippe

The journal of physical chemistry. B, 2016-07, Vol.120 (29), p.7182-7194 [Periódico revisado por pares]

United States: American Chemical Society

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8
Direct Determination of Absolute Absorption Cross Sections at the L‑Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet
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Direct Determination of Absolute Absorption Cross Sections at the L‑Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

Kubin, Markus ; Guo, Meiyuan ; Ekimova, Maria ; Baker, Michael L ; Kroll, Thomas ; Källman, Erik ; Kern, Jan ; Yachandra, Vittal K ; Yano, Junko ; Nibbering, Erik T. J ; Lundberg, Marcus ; Wernet, Philippe

Inorganic chemistry, 2018-05, Vol.57 (9), p.5449-5462 [Periódico revisado por pares]

United States: American Chemical Society

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9
X-Ray Absorption Spectrum of the N2+ Molecular Ion
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X-Ray Absorption Spectrum of the N2+ Molecular Ion

Lindblad, R ; Kjellsson, L ; Couto, R C ; Timm, M ; Bülow, C ; Zamudio-Bayer, V ; Lundberg, M ; von Issendorff, B ; Lau, J T ; Sorensen, SL ; Carravetta, V ; Ågren, H ; Rubensson, J-E

Physical review letters, 2020-05, Vol.124 (20), p.1 [Periódico revisado por pares]

College Park: American Physical Society

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10
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
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Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

Delcey, Mickael G. ; Sørensen, Lasse Kragh ; Vacher, Morgane ; Couto, Rafael C. ; Lundberg, Marcus

Journal of computational chemistry, 2019-07, Vol.40 (19), p.1789-1799 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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