Dissipative equation of motion for electromagnetic radiation in quantum dynamics von Bustamante, C, Gadea, E, Horsfield, A, Todorov, T, Lebrero, MCG, Scherlis, D

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Solvation and Structure of LiAlH4 in Ethereal Solvents von Bikiel, Damián E, Di Salvo, Florencia, González Lebrero, Mariano C, Doctorovich, Fabio, Estrin, Darío A

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Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study von González Lebrero, Mariano C., Bikiel, Damián E., Elola, M. Dolores, Estrin, Darı́o A., Roitberg, Adrian E.

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Theoretical Investigation on the Electronic Structure of Pentacyano(L)ferrate(II) Complexes with NO+, NO, and NO- Ligands. Redox Interconversion, Protonation, and Cyanide-Releasing... von González Lebrero, Mariano C, Scherlis, Damián A, Estiú, Guillermina L, Olabe, José A, Estrin, Darío A

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Stabilization of Aliphatic and Aromatic Diazonium Ions by Coordination:  An Experimental and Theoretical Study von Doctorovich, Fabio, Escola, Natalia, Trápani, Cecilia, Estrin, Darío A, González Lebrero, Mariano C, Turjanski, Adrián G

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Molecular Basis of the Mechanism of Thiol Oxidation by Hydrogen Peroxide in Aqueous Solution: Challenging the SN2 Paradigm von Zeida, Ari, Babbush, Ryan, González Lebrero, Mariano C, Trujillo, Madia, Radi, Rafael, Estrin, Darío A

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Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study von Zeida, Ari, González Lebrero, Mariano C., Radi, Rafael, Trujillo, Madia, Estrin, Darío A.

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Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code von Marcolongo, Juan P, Zeida, Ari, Semelak, Jonathan A, Foglia, Nicolás O, Morzan, Uriel N, Estrin, Dario A, González Lebrero, Mariano C, Scherlis, Damián A

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Iberian consensus on cow's milk allergy: The CIBAL Study von Alonso-Lebrero, E, Bento, L, Martorell-Aragonés, A, Ribeiro, L

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QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water von González Lebrero, Mariano C, Estrin, Darío A

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QM–MM investigation of the reaction products between nitroxyl and O2 in aqueous solution von Guardia, Carlos M.A., González Lebrero, Mariano C., Bari, Sara E., Estrin, Darío A.

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Insights into the mechanism of the reaction between hydrogen sulfide and peroxynitrite von Cuevasanta, Ernesto, Zeida, Ari, Carballal, Sebastián, Wedmann, Rudolf, Morzan, Uriel N., Trujillo, Madia, Radi, Rafael, Estrin, Darío A., Filipovic, Milos R., Alvarez, Beatriz

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Molecular modeling and simulation of aqueous solutions of alkali nitrates von Schaefer, Dominik, Kohns, Maximilian, Hasse, Hans

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A functionalized metal-organic framework decorated with O - groups showing excellent performance for lead(ii) removal from aqueous solution von Yu, Caixia, Shao, Zhichao, Hou, Hongwei

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Influence of the environment on the infrared spectrum of alanine: An effective mode analysis von Bowles, Jessica, Jähnigen, Sascha, Vuilleumier, Rodolphe, Calvo, Florent, Clavaguéra, Carine, Agostini, Federica

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Genetic and Structural Analysis of a SKIV2L Mutation Causing Tricho-hepato-enteric Syndrome von Vardi, Iddo, Barel, Ortal, Sperber, Michal, Schvimer, Michael, Nunberg, Moran, Field, Michael, Ouahed, Jodie, Marek-Yagel, Dina, Werner, Lael, Haberman, Yael, Lahad, Avishay, Anikster, Yair, Rechavi, Gideon, Barshack, Iris, McElwee, Joshua J., Maranville, Joseph, Somech, Raz, Snapper, Scott B., Weiss, Batia, Shouval, Dror S.

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Improving Efficiency in SMD Simulations Through a Hybrid Differential Relaxation Algorithm von Ramírez, Claudia L, Zeida, Ari, Jara, Gabriel E, Roitberg, Adrián E, Martí, Marcelo A

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Hydration Dynamics of Aqueous Nitrate von Thøgersen, Jan, Réhault, Julien, Odelius, Michael, Ogden, Tom, Jena, Naresh K, Jensen, Svend J. Knak, Keiding, Søren R, Helbing, Jan

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Formation of Peroxynitrite, [O−N−O−O]−, via a Cascade of Reactions between Ozonide and Ammonia von Schmid, Jonas R., Rennefeld, Oliver R. H., Wiesner, Anja, Jansen, Martin, Riedel, Sebastian

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Hydrogen-bonding and symmetry breaking in the protic ionic liquid 1-ethylimidazolium nitrate von Bernardino, Kalil, Ribeiro, Mauro C.C.

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