Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganizati... von Pei, Zheng, Ou, Qi, Mao, Yuezhi, Yang, Junjie, Lande, Aurélien de la, Plasser, Felix, Liang, Wanzhen, Shuai, Zhigang, Shao, Yihan

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On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV‑2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study von Parise, Angela, Ciardullo, Giada, Prejanò, Mario, Lande, Aurélien de la, Marino, Tiziana

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Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics von Parise, Angela, Alvarez-Ibarra, Aurelio, Wu, Xiaojing, Zhao, Xiaodong, Pilmé, Julien, de la Lande, Aurélien

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On the role of charge transfer in halogen bonding von Řezáč, Jan, de la Lande, Aurélien

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Multicomponent density functional theory with density fitting von Mejía-Rodríguez, Daniel, de la Lande, Aurélien

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Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals von Deviers, Jean, Cailliez, Fabien, de la Lande, Aurélien, Kattnig, Daniel R.

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Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part von de la Lande, Aurélien

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Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study von Fateminasab, Fatemeh, Lande, Aurelien de la, Omidyan, Reza

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Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations von Meliá, Conchín, Ferrer, Silvia, Řezáč, Jan, Parisel, Olivier, Reinaud, Olivia, Moliner, Vicent, de la Lande, Aurélien

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Quantum effects in biological electron transfer von Lande, Aurlien de la, Babcock, Nathan S, ez, Jan, Lvy, Bernard, Sanders, Barry C, Salahub, Dennis R

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Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes von Řezáč, Jan, de la Lande, Aurélien

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QM/MM calculations with deMon2k von Salahub, Dennis R, Noskov, Sergei Yu, Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M, Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien

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ATP Binding and Aspartate Protonation Enhance Photoinduced Electron Transfer in Plant Cryptochrome von Cailliez, Fabien, Müller, Pavel, Gallois, Michaël, de la Lande, Aurélien

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Reliability and performances of real-time time-dependent auxiliary density functional theory von Tandiana, Rika, Clavaguéra, Carine, Hasnaoui, Karim, Pedroza-Montero, Jesús Naín, de la Lande, Aurélien

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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review von de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia Iriepa, Cristina, Salahub, Dennis R, Köster, Andreas M

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Avian cryptochrome 4 binds superoxide von Deviers, Jean, Cailliez, Fabien, de la Lande, Aurélien, Kattnig, Daniel R

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Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6–4) Photolyase von Cailliez, Fabien, Müller, Pavel, Firmino, Thiago, Pernot, Pascal, de la Lande, Aurélien

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AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms von Wu, Xiaojing, Clavaguera, Carine, Lagardère, Louis, Piquemal, Jean-Philip, de la Lande, Aurélien

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Ultrafast Scavenging of the Precursor of H• Atom, (e–, H3O+), in Aqueous Solutions von Balcerzyk, Anna, Schmidhammer, Uli, Wang, Furong, de la Lande, Aurélien, Mostafavi, Mehran

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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Function... von Gillet, Natacha, Berstis, Laura, Wu, Xiaojing, Gajdos, Fruzsina, Heck, Alexander, de la Lande, Aurélien, Blumberger, Jochen, Elstner, Marcus

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