Search Results - "Foglia, Nicolás O."

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

“…The applications of multiscale quantum–classical (QM–MM) approaches have shown an extraordinary expansion and diversification in the last couple of decades. A…”
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Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands by Semelak, Jonathan A., Zeida, Ari, Foglia, Nicolás O., Estrin, Darío A.

“…The determination of minimum free energy pathways (MFEP) is one of the most widely used strategies to study reactive processes. For chemical reactions in…”
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In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins by Foglia, Nicolás O, Bari, Sara E, Estrin, Darío A

“…A combination of in silico methods was used to extend the experimental description of the reductive nitrosylation mechanism in ferric hemeproteins with the…”
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Role of Core Electrons in Quantum Dynamics Using TDDFT by Foglia, Nicolás O, Morzan, Uriel N, Estrin, Dario A, Scherlis, Damian A, Gonzalez Lebrero, Mariano C

“…The explicit simulation of time dependent electronic processes requires computationally onerous routes involving the temporal integration of motion equations…”
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Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy by Foglia, Nicolás O, González Lebrero, Mariano C, Biekofsky, Rodolfo R, Estrin, Darío A

“…The calculation of potential energy and free-energy profiles along complex chemical reactions or rare event processes is of great interest because of their…”
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Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code by Marcolongo, Juan P, Zeida, Ari, Semelak, Jonathan A, Foglia, Nicolás O, Morzan, Uriel N, Estrin, Dario A, González Lebrero, Mariano C, Scherlis, Damián A

“…In this work we present the current advances in the development and the applications of , a lab-made code designed for density functional theory calculations…”
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