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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A simple approximation to the electron-phonon interaction in population dynamics von Bustamante, C, Todorov, T, Sanchez, C, Horsfield, A, Scherlis, D

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Fluorescence in quantum dynamics: accurate spectra require post-mean-field approaches von Bustamante, C, Gadea, E, Todorov, T, Horsfield, A, Stella, L, Scherlis, D

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Electrochemistry of Os(2,2'-bpy)2ClPyCH2NHCOPh tethered to Au electrodes by S-Au and C-Au junctions von Ricci, A M, Tognalli, N, de la Llave, E, Vericat, C, Méndez De Leo, Lucila P, Williams, Federico J, Scherlis, D, Salvarezza, R, Calvo, E J

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

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Structure and dynamics of nanoconfined water and aqueous solutions von Corti, H. R, Appignanesi, Gustavo A, Barbosa, M. C, Bordin, J. R, Calero Borrallo, Carles, Camisasca, G, Elola, M. D, Franzese, Giancarlo, Gallo, P, Hassanali, A, Huang K, Laria, D, Menéndez, C. A, Montes de Oca, J. M, Longinotti, M. P, Rodriguez, J, Rovere, M, Scherlis, D, Szleifer, I

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

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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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Electrochemistry of Os(2,2'-bpy)2CIPyCH2NHCOPh tethered to Au electrodes by S―Au and C―Au junctions: A special collection of papers on the theme of Interfacial processes and mechan... von RICCI, A. M, TOGNALLI, N, DE LA LLAVE, E, VERICAT, C, MENDEZ DE LEO, Lucila P, WILLIAMS, Federico J, SCHERLIS, D, SALVAREZZA, R, CALVO, E. J

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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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AM1 Study of the Ground and Excited State Potential Energy Surfaces of Symmetric Carbocyanines von Rodríguez, Javier, Scherlis, Damián, Estrin, Darío, Aramendía, Pedro F, Negri, R. Martín

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