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Journal Articles

Proton quantal delocalization and H/D translocations in (MeOH)nH+ (n = 2, 3)

Emilio Méndez, Daniel Laria, Diego Hunt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174303 (2024)
https://doi.org/10.1063/5.0234264
Published: November 2024
View article titled, Proton quantal delocalization and H/D translocations in (MeOH)<sub><em>n</em></sub>H<sup>+</sup> (<em>n</em> = 2, 3)
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Journal Articles

Nuclear quantum effects on the hydrogen bond donor–acceptor exchange in water–water and water–methanol dimers

Emilio Méndez, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 054302 (2020)
https://doi.org/10.1063/5.0016122
Published: August 2020
View article titled, Nuclear quantum effects on the hydrogen bond donor–acceptor exchange in water–water and water–methanol dimers
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Includes: Supplementary data
Journal Articles

Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential

Pablo E. Videla, Peter J. Rossky, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084303 (2018)
https://doi.org/10.1063/1.5019377
Published: February 2018
View article titled, Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential
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Includes: Supplementary data
Journal Articles

Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures

Rocío Semino, Gervasio Zaldívar, Ernesto J. Calvo, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 214509 (2014)
https://doi.org/10.1063/1.4902837
Published: December 2014
View article titled, Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures
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Journal Articles

Excess protons in mesoscopic water-acetone nanoclusters

Rocío Semino, Jordi Martí, Elvira Guàrdia, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 194301 (2012)
https://doi.org/10.1063/1.4766201
Published: November 2012
View article titled, Excess protons in mesoscopic water-acetone nanoclusters
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Journal Articles

Excess protons in water-acetone mixtures

Rocío Semino, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 194503 (2012)
https://doi.org/10.1063/1.4717712
Published: May 2012
View article titled, Excess protons in water-acetone mixtures
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Journal Articles

Aqueous electrolytes confined within functionalized silica nanopores

Pablo E. Videla, Jonàs Sala, Jordi Martí, Elvira Guàrdia, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 104503 (2011)
https://doi.org/10.1063/1.3632050
Published: September 2011
View article titled, Aqueous electrolytes confined within functionalized silica nanopores
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Journal Articles

Structure and dynamics of liquid methanol confined within functionalized silica nanopores

M. Dolores Elola, Javier Rodriguez, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 133, 154707 (2010)
https://doi.org/10.1063/1.3503886
Published: October 2010
View article titled, Structure and dynamics of liquid methanol confined within functionalized silica nanopores
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Journal Articles

Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties

Matías H. H. Pomata, Daniel Laria, Munir S. Skaf, M. Dolores Elola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 129, 244503 (2008)
https://doi.org/10.1063/1.3042275
Published: December 2008
View article titled, Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
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Journal Articles

Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage

Esteban Clavero, Javier Rodriguez, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 124704 (2007)
https://doi.org/10.1063/1.2779876
Published: September 2007
View article titled, Computer simulations of catanionic surfactants adsorbed at air/water interfaces. II. Full coverage
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Journal Articles

Solvation of excess electrons in supercritical ammonia

Javier Rodriguez, Munir S. Skaf, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 119, 6044–6052 (2003)
https://doi.org/10.1063/1.1601215
Published: September 2003
View article titled, Solvation of excess electrons in supercritical ammonia
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Journal Articles

Solvation dynamics of coumarin 153 in dimethylsulfoxide–water mixtures: Molecular dynamics simulations

Lucimara R. Martins, Alejandro Tamashiro, Daniel Laria, Munir S. Skaf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 118, 5955–5963 (2003)
https://doi.org/10.1063/1.1556296
Published: April 2003
View article titled, Solvation dynamics of coumarin 153 in dimethylsulfoxide–water mixtures: Molecular dynamics simulations
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Journal Articles

Electron solvation in aqueous reverse micelles: Equilibrium properties

Daniel Laria, Raymond Kapral
Journal: The Journal of Chemical Physics
J. Chem. Phys. 117, 7712–7718 (2002)
https://doi.org/10.1063/1.1509449
Published: October 2002
View article titled, Electron solvation in aqueous reverse micelles: Equilibrium properties
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Journal Articles

Solvation dynamics following electron photodetachment from I − in aqueous clusters

M. Dolores Elola, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 117, 2238–2245 (2002)
https://doi.org/10.1063/1.1489896
Published: August 2002
View article titled, Solvation dynamics following electron photodetachment from I − in aqueous clusters
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Journal Articles

Dielectric relaxation of supercritical water: Computer simulations

Munir S. Skaf, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 113, 3499–3502 (2000)
https://doi.org/10.1063/1.1289919
Published: September 2000
View article titled, Dielectric relaxation of supercritical water: Computer simulations
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Journal Articles

Solvation response of polar liquid mixtures: Water-dimethylsulfoxide

Daniel Laria, Munir S. Skaf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 111, 300–309 (1999)
https://doi.org/10.1063/1.479290
Published: July 1999
View article titled, Solvation response of polar liquid mixtures: Water-dimethylsulfoxide
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Journal Articles

Isomerization, melting, and polarity of model water clusters: (H 2 O) 6 and (H 2 O) 8

Javier Rodriguez, Daniel Laria, Ernesto J. Marceca, Darı́o A. Estrin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 110, 9039–9047 (1999)
https://doi.org/10.1063/1.478824
Published: May 1999
View article titled, Isomerization, melting, and polarity of model water clusters: (H 2 O) 6 and (H 2 O) 8
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Journal Articles

Mixing and segregation in binary polar-molecule clusters

Valeria Molinero, Daniel Laria, Raymond Kapral
Journal: The Journal of Chemical Physics
J. Chem. Phys. 109, 6844–6853 (1998)
https://doi.org/10.1063/1.477251
Published: October 1998
View article titled, Mixing and segregation in binary polar-molecule clusters
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Journal Articles

Solvation effects on a model S N 2 reaction in water clusters

Mario Re, Daniel Laria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 105, 4584–4596 (1996)
https://doi.org/10.1063/1.472539
Published: September 1996
View article titled, Solvation effects on a model S<sub> N </sub>2 reaction in water clusters
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Journal Articles

Molecular dynamics study of solvation effects on acid dissociation in aprotic media

Daniel Laria, Raymond Kapral, Darío Estrin, Giovanni Ciccotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 104, 6560–6568 (1996)
https://doi.org/10.1063/1.471375
Published: May 1996
View article titled, Molecular dynamics study of solvation effects on acid dissociation in aprotic media
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