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

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Spectroscopy in Complex Environments from QM–MM Simulations von Morzan, Uriel N, Alonso de Armiño, Diego J, Foglia, Nicolás O, Ramírez, Francisco, González Lebrero, Mariano C, Scherlis, Damián A, Estrin, Darío A

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Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study von Hunt, Diego, Jobbagy, Matías, Scherlis, Damián A

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Halide-Mediated Modification of Magnetism and Electronic Structure of α‑Co(II) Hydroxides: Synthesis, Characterization, and DFT+U Simulations von Oestreicher, Víctor, Hunt, Diego, Torres-Cavanillas, Ramón, Abellán, Gonzalo, Scherlis, Damián A, Jobbágy, Matías

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

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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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A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems von Factorovich, Matías H, Molinero, Valeria, Scherlis, Damián A

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Vapor Pressure of Water Nanodroplets von Factorovich, Matías H, Molinero, Valeria, Scherlis, Damián A

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Electron transport in real time from first-principles von Morzan, Uriel N., Ramírez, Francisco F., González Lebrero, Mariano C., Scherlis, Damián A.

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Doping and coupling strength in molecular conductors: polyacetylene as a case study von Bustamante, Carlos M, Scherlis, Damián A

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One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes von Sirkin, Yamila A. Perez, Hassanali, Ali, 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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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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Melting and Crystallization of Ice in Partially Filled Nanopores von González Solveyra, Estefanía, de la Llave, Ezequiel, Scherlis, Damián A, Molinero, Valeria

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Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces von Factorovich, Matías H, Molinero, Valeria, Scherlis, Damián A

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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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Simulation of Heme Using DFT + U:  A Step toward Accurate Spin-State Energetics von Scherlis, Damián A, Cococcioni, Matteo, Sit, Patrick, Marzari, Nicola

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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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Sorption Isotherms of Water in Nanopores: Relationship Between Hydropohobicity, Adsorption Pressure, and Hysteresis von Factorovich, Matías H, Gonzalez Solveyra, Estefanía, Molinero, Valeria, Scherlis, Damián A

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Nitrosodisulfide [S 2 NO] - (perthionitrite) is a true intermediate during the "cross-talk" of nitrosyl and sulfide von Marcolongo, Juan P, Morzan, Uriel N, Zeida, Ari, Scherlis, Damián A, Olabe, José A

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