Electron transfer pathways from quantum dynamics simulations von Pedron, F. N., Issoglio, F., Estrin, D. A., Scherlis, D. A.

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Mesoporous Aminopropyl-Functionalized Hybrid Thin Films with Modulable Surface and Environment-Responsive Behavior von Calvo, A, Angelomé, P. C, Sánchez, V. M, Scherlis, D. A, Williams, F. J, Soler-Illia, G. J. A. A

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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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Nitric Oxide Binding to Ferric Cytochrome P450:  A Computational Study von Scherlis, Damián A, Cymeryng, Cora B, Estrin, Darío A

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Modeling heme proteins using atomistic simulations von BIKIEL, Damian E, BOECHI, Leonardo, SCHERLIS, Damian A, ESTRIN, Dario A, CAPECE, Luciana, CRESPO, Alejandro, DE BIASE, Pablo M, DI LELLA, Santiago, GONZALEZ LEBRERO, Mariano C, MARTI, Marcelo A, NADRA, Alejandro D, PERISSINOTTI, Laura L

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A unified electrostatic and cavitation model for first-principles molecular dynamics in solution von Scherlis, Damián A., Fattebert, Jean-Luc, Gygi, François, Cococcioni, Matteo, Marzari, Nicola

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π-Stacking in Charged Thiophene Oligomers von Scherlis, Damián A, Marzari, Nicola

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A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems:  Application to Chorismate Mutase von Crespo, Alejandro, Scherlis, Damián A, Martí, Marcelo A, Ordejón, Pablo, Roitberg, Adrián E, Estrin, Darío A

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Hydrogen Bonding and O2 Affinity of Hemoglobins von Scherlis, Damián A., Estrin, Darío A.

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Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods von Scherlis, Damián A., Estrin, Darío A.

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Hydrogen bonding and O(2) affinity of hemoglobins von Scherlis, D A, Estrin, D A

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Hydrogen Bonding and O 2 Affinity of Hemoglobins von Scherlis, Damián A., Estrin, Darío A.

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Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase von Martí, Marcelo A, Scherlis, Damián A, Doctorovich, Fabio A, Ordejón, Pablo, Estrin, Darío A

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Concerning the origin of superstructures in hydrogen molybdenum bronzes HxMoO3 von Scherlis, D

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Environment effects on chemical reactivity of heme proteins von Scherlis, Damián A., Martí, Marcelo A., Ordejón, Pablo, Estrin, Darío A.

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Nanobubble Stability and Formation on Solid–Liquid Interfaces in Open Environments von Gadea, Esteban D., Molinero, Valeria, Scherlis, Damián A.

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Tailoring Cooperative Emission in Molecules: Superradiance and Subradiance from First-Principles Simulations von Bustamante, Carlos M., Gadea, Esteban D., Todorov, Tchavdar N., Scherlis, Damián A.

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Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles von Perez Sirkin, Yamila A, Gadea, Esteban D, Scherlis, Damian A, Molinero, Valeria

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Interplay between classical and quantum dissipation in light–matter dynamics von Tarasi, Facundo, Todorov, Tchavdar N., Bustamante, Carlos M., Gadea, Esteban D., Stella, Lorenzo, Apostolova, Tzveta, Scherlis, Damián A.

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Modeling the electroluminescence of atomic wires from quantum dynamics simulations von Bustamante, Carlos M., Todorov, Tchavdar, Gadea, Esteban D., Tarasi, Facundo, Stella, Lorenzo, Horsfield, Andrew, Scherlis, Damián A.

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