Search Results - "Laria, Daniel"

Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters by Turi, László, Rodriguez, Javier, Laria, Daniel

“…Using path-integral molecular dynamics simulations, we examine isomerization paths involving collective proton transfers in [H2O]5 and [H2O]8 clusters under…”
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Hydrogen Bond Structure and Dynamics in Aqueous Electrolytes at Ambient and Supercritical Conditions by Guàrdia, Elvira, Laria, Daniel, Martí, Jordi

“…Hydrogen bond (HB) connectivity in aqueous electrolyte solutions at ambient and supercritical conditions has been investigated by molecular dynamics…”
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Liquid Methanol Confined within Functionalized Silica Nanopores. 2. Solvation Dynamics of Coumarin 153 by Elola, M. Dolores, Rodriguez, Javier, Laria, Daniel

“…Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe coumarin 153 in liquid methanol confined within cylindrical…”
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Aqueous electrolytes confined within functionalized silica nanopores by Videla, Pablo E, Sala, Jonàs, Martí, Jordi, Guàrdia, Elvira, Laria, Daniel

“…Molecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica…”
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Ionic Transport and Speciation of Lithium Salts in Glymes: Experimental and Theoretical Results for Electrolytes of Interest for Lithium–Air Batteries by Horwitz, Gabriela, Factorovich, Matías, Rodriguez, Javier, Laria, Daniel, Corti, Horacio R

“…Glycol ethers, or glymes, have been recognized as good candidates as solvents for lithium–air batteries because they exhibit relatively good stability in the…”
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A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions by Guàrdia, Elvira, Martí, Jordi, García-Tarrés, Lino, Laria, Daniel

“…A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal…”
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Computer Simulations of Catanionic Surfactants Adsorbed at Air/Water Interfaces by Rodriguez, Javier, Clavero, Esteban, Laria, Daniel

“…Structural properties pertaining to the solvation of mixtures of dodecytrimethylammonium/dodecylsulfate adsorbed at water/air interfaces were studied using…”
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Dynamical Aspects of Isomerization and Melting Transitions in [H2O]8 by Laria, Daniel, Rodriguez, Javier, Dellago, Christoph, Chandler, David

“…We present a transition path sampling study of the dynamics of isomerization between the S 4 and the D 2 d cubic structures of the water octamer. The reaction…”
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Electronic States at the Water/Air Interface by Rodriguez, Javier, Laria, Daniel

“…Using combined path integral−molecular dynamics simulation techniques, we analyze electronic solvation at the water/air interface. Superficial electrons…”
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Molecular Dynamics Study of Solvation of Coumarin-314 at the Water/Air Interface by Pantano, Diego A, Laria, Daniel

“…Molecular dynamics experiments have been carried out to study equilibrium and dynamical aspects of orientational correlations and solvation of Coumarin-314…”
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Dynamics of Solvation in Supercritical Water by Re, Mario, Laria, Daniel

“…Dynamical aspects of the dielectric response of supercritical water following an instantaneous charge jump on an initially neutral Lennard-Jones solute are…”
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Solvation of Coumarin 314 at Water/Air Interfaces Containing Anionic Surfactants. I. Low Coverage by Pantano, Diego A, Sonoda, Milton T, Skaf, Munir S, Laria, Daniel

“…Through the use of molecular dynamics techniques, we analyze equilibrium and dynamical aspects of the solvation of Coumarin 314 adsorbed at water/air…”
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Equilibrium and Dynamical Characteristics of Hydrogen Bond Bifurcations in Water–Water and Water–Ammonia Dimers: A Path Integral Molecular Dynamics Study by Méndez, Emilio, Videla, Pablo E., Laria, Daniel

“…We present path integral molecular dynamics results that describe the effects of nuclear quantum fluctuations on equilibrium and dynamical characteristics…”
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Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters by Estrin, Darı́o A, Kohanoff, Jorge, Laria, Daniel H, Weht, Ruben O

“…Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl(H 2O) n clusters ( n≤24)…”
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Collective Proton Transfers in Cyclic Water–Ammonia Tetramers: A Path Integral Machine-Learning Study by Méndez, Emilio, Videla, Pablo E., Laria, Daniel

“…We present results from machine-learning-based path integral molecular dynamics simulations that describe isomerization paths articulated via collective proton…”
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Equilibrium and Dynamical Characteristics of the Solvation Associated with the Li+/Li Redox Couple at the Ethylene Carbonate/Graphene Interface by Méndez, Emilio, Elola, M. Dolores, Rodriguez, Javier, Laria, Daniel

“…We present results from molecular dynamics simulations that describe structural and dynamical characteristics of the solvation pertinent to the Li+ + e– → Li…”
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Hydrogen Bond Dynamics at Water/Pt Interfaces by Videla, Pablo E, Ansourian, Lisandro, Laria, Daniel

“…We present results from computer simulations that shed light on structural and dynamic characteristics of hydrogen bonding of aqueous phases at ambient…”
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Structure and dynamics of nanoconfined water and aqueous solutions by Corti, Horacio R., Appignanesi, Gustavo A., Barbosa, Marcia C., Bordin, J. Rafael, Calero, Carles, Camisasca, Gaia, Elola, M. Dolores, Franzese, Giancarlo, Gallo, Paola, Hassanali, Ali, Huang, Kai, Laria, Daniel, Menéndez, Cintia A., de Oca, Joan M. Montes, Longinotti, M. Paula, Rodriguez, Javier, Rovere, Mauro, Scherlis, Damián, Szleifer, Igal

“…This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within…”
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Isotopic Preferential Solvation of I– in Low-Temperature Water Nanoclusters by Videla, Pablo E, Rossky, Peter J, Laria, Daniel

“…We present results from ring polymer molecular dynamics experiments that provide microscopic insights into the characteristics of the isotopic stabilizations…”
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Isotopic Preferential Solvation of I super(-) in Low-Temperature Water Nanoclusters by Videla, Pablo E, Rossky, Peter J, Laria, Daniel

“…We present results from ring polymer molecular dynamics experiments that provide microscopic insights into the characteristics of the isotopic stabilizations…”
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