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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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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Vapor Pressure of Water Nanodroplets von Factorovich, Matías H, Molinero, Valeria, 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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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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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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One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes von Sirkin, Yamila A. Perez, Hassanali, Ali, 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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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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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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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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Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces von Factorovich, Matías H, Molinero, Valeria, Scherlis, Damián A

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Structure, Dynamics, and Phase Behavior of Water in TiO2 Nanopores von González Solveyra, Estefanía, de la Llave, Ezequiel, Molinero, Valeria, Soler-Illia, Galo J. A. A, Scherlis, Damián A

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Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics von Bustamante, Carlos M, Gadea, Esteban D, Horsfield, Andrew, Todorov, Tchavdar N, González Lebrero, Mariano C, Scherlis, Damián A

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Fluorescence in quantum dynamics: Accurate spectra require post-mean-field approaches von Bustamante, Carlos M., Gadea, Esteban D., Todorov, Tchavdar N., Horsfield, Andrew, Stella, Lorenzo, Scherlis, Damian A.

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