Lista de obras - Valeria Molinero - Dominio Público Uruguay

A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions ⬇️

artículo científico publicado el 14 de diciembre de 2010

A methane-water model for coarse-grained simulations of solutions and clathrate hydrates.

artículo científico publicado en 2010

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems

artículo científico publicado en 2014

Amorphous Precursors in the Nucleation of Clathrate Hydrates ⬇️

artículo científico publicado el 25 de agosto de 2010

Antifreeze glycoproteins bind reversibly to ice via hydrophobic groups.

artículo científico publicado en 2018

Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei ⬇️

artículo científico publicado el 5 de abril de 2011

Can clathrates heterogeneously nucleate ice?

artículo científico publicado en 2019

Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

artículo científico publicado en 2014

Coarse-grained ions without charges: reproducing the solvation structure of NaCl in water using short-ranged potentials.

artículo científico publicado en 2009

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium

artículo científico publicado en 2016

Computationally efficient approach for the identification of ice-binding surfaces and how they bind ice

scientific article published on 01 November 2020

Could Mesophases Play a Role in the Nucleation and Polymorph Selection of Zeolites?

artículo científico publicado en 2018

Cross-nucleation between clathrate hydrate polymorphs: assessing the role of stability, growth rate, and structure matching

artículo científico publicado en 2014

Crystallization, Melting, and Structure of Water Nanoparticles at Atmospherically Relevant Temperatures ⬇️

artículo científico publicado el 5 de abril de 2012

Does hydrophilicity of carbon particles improve their ice nucleation ability?

artículo científico publicado en 2014

Electrochemically Generated Nanobubbles: Invariance of the Current with Respect to Electrode Size and Potential

artículo científico publicado en 2020

Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

scientific article published on 01 October 2015

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

artículo científico publicado en 2022

Fluorinated imidazoles as proton carriers for water-free fuel cell membranes

artículo científico publicado en 2004

Following the nucleation pathway from disordered liquid to gyroid mesophase

artículo científico publicado en 2019

Free energy contributions and structural characterization of stacking disordered ices

artículo científico publicado en 2016

Freezing, melting and structure of ice in a hydrophilic nanopore

artículo científico publicado en 2010

Growing correlation length in supercooled water

artículo científico publicado en 2009

HUB: a method to model and extract the distribution of ice nucleation temperatures from drop-freezing experiments

artículo científico publicado en 2023

Heterogeneous nucleation of ice on carbon surfaces

artículo científico publicado en 2014

High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials.

artículo científico publicado en 2016

Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions ⬇️

artículo científico publicado el 19 de noviembre de 2012

How Do Size and Aggregation of Ice-binding Proteins Control their Ice Nucleation Efficiency

artículo científico publicado en 2019

How Do Surfactants Control the Agglomeration of Clathrate Hydrates?

How Size and Aggregation of Ice-Binding Proteins Control Their Ice Nucleation Efficiency

scientific article published on 24 April 2019

How short is too short for the interactions of a water potential? Exploring the parameter space of a coarse-grained water model using uncertainty quantification

artículo científico publicado en 2014

Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces

artículo científico publicado en 2015

Hydrogen-Bonding and Hydrophobic Groups Contribute Equally to the Binding of Hyperactive Antifreeze and Ice-Nucleating Proteins to Ice

artículo científico publicado en 2019

Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice.

artículo científico publicado en 2017

Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

artículo científico publicado en 2014

Ice crystallization in water's "no-man's land".

artículo científico publicado en 2010

Ice nucleation by particles containing long-chain fatty acids of relevance to freezing by sea spray aerosols

Ice-Liquid Oscillations in Nanoconfined Water

artículo científico publicado en 2018

Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs

artículo científico publicado en 2018

Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm

artículo científico publicado en 2014

Is Water at the Graphite Interface Vapor-like or Ice-like?

artículo científico publicado en 2018

Is it cubic? Ice crystallization from deeply supercooled water ⬇️

artículo científico publicado el 19 de octubre de 2011

Is there a liquid-liquid transition in confined water?

artículo científico publicado el 16 de septiembre de 2011

Liquid to quasicrystal transition in bilayer water ⬇️

artículo científico publicado el 21 de octubre de 2010

Liquid-vapor oscillations of water nanoconfined between hydrophobic disks: thermodynamics and kinetics

scientific article published on 01 June 2010

Low-density liquid water is the mother of ice: on the relation between mesostructure, thermodynamics and ice crystallization in solutions

artículo científico publicado en 2013

Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles

scientific article published on 25 June 2019

Melting and crystallization of ice in partially filled nanopores

scientific article published on 24 August 2011

Microscopic mechanism of water diffusion in glucose glasses

artículo científico publicado en 2005

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.

artículo científico publicado en 2016

Morphology of Liquid-Liquid Phase Separated Aerosols

artículo científico publicado en 2015

Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

scientific article published on 20 November 2018

Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water ⬇️

artículo científico publicado el 17 de diciembre de 2010

Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Fréchet polyaryl ethereal dendrimer and linear PTFE.

artículo científico publicado en 2005

Nature of the anomalies in the supercooled liquid state of the mW model of water ⬇️

artículo científico publicado el 7 de mayo de 2013

Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility ⬇️

artículo científico publicado el 4 de noviembre de 2010

Order parameters for the multistep crystallization of clathrate hydrates

artículo científico publicado en 2011

Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake

artículo científico publicado en 2017

Pore condensation and freezing is responsible for ice formation below water saturation for porous particles

scientific article published on 04 April 2019

Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism.

artículo científico publicado en 2016

Preface: special topic on interfacial and confined water

artículo científico publicado en 2014

Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins

article published in the Proceedings of the National Academy of Sciences of the United States of America

Promotion of Homogeneous Ice Nucleation by Soluble Molecules

artículo científico publicado en 2017

Reaction Coordinate for Ice Crystallization on a Soft Surface.

artículo científico publicado en 2017

Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse-grained water models

artículo científico publicado en 2016

Role of stacking disorder in ice nucleation.

artículo científico publicado en 2017

Self-Assembly of Mesophases from Nanoparticles.

artículo científico publicado en 2017

Short- and long-term overall results of liver retransplantation: "Doce de Octubre" hospital experience

artículo científico publicado en 2009

Sink or Swim: Ions and Organics at the Ice-Air Interface.

artículo científico publicado en 2017

Slow Propagation of Ice Binding Limits the Ice-Recrystallization Inhibition Efficiency of PVA and Other Flexible Polymers

scientific article published on 21 February 2020

Soluble Oligomeric Nucleants: Simulations of Chain Length, Binding Strength, and Volume Fraction Effects.

artículo científico publicado en 2017

Stability and Metastability of Bromine Clathrate Polymorphs ⬇️

artículo científico publicado el 14 de mayo de 2013

Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion.

artículo científico publicado en 2017

Stacking disorder in ice I. ⬇️

artículo científico publicado en 2015

Structural study of low concentration LiCl aqueous solutions in the liquid, supercooled, and hyperquenched glassy states

artículo científico publicado en 2011

Structural transformation in supercooled water controls the crystallization rate of ice.

artículo científico publicado en 2011

Systematic derivation of implicit solvent models for the study of polymer collapse

artículo científico publicado en 2017

The Clathrate-Water Interface Is Oleophilic

scientific article published on 04 June 2018

The End of Ice I

artículo científico publicado en 2019

The anomalously high melting temperature of bilayer ice.

artículo científico publicado en 2010

The end of ice I

artículo científico publicado en 2019

Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water.

artículo científico publicado en 2013

Thermodynamic stability and growth of guest-free clathrate hydrates: a low-density crystal phase of water

artículo científico publicado en 2009

Triplet correlations dominate the transition from simple to tetrahedral liquids

artículo científico publicado en 2014

Tuning of tetrahedrality in a silicon potential yields a series of monatomic (metal-like) glass formers of very high fragility

artículo científico publicado en 2006

Two-Step to One-Step Nucleation of a Zeolite through a Metastable Gyroid Mesophase

artículo científico publicado en 2018

Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics

artículo científico publicado en 2016

Vapor deposition of water on graphitic surfaces: formation of amorphous ice, bilayer ice, ice I, and liquid water

artículo científico publicado en 2014

Vapor pressure of water nanodroplets

artículo científico publicado en 2014

Vitrification of a monatomic metallic liquid

artículo científico publicado en 2007

Water and other tetrahedral liquids: order, anomalies and solvation

artículo científico publicado el 27 de junio de 2012

Water filling of hydrophilic nanopores

artículo científico publicado en 2010

Water modeled as an intermediate element between carbon and silicon

artículo científico publicado en 2009

Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations

artículo científico publicado en 2012

Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond

artículo científico publicado en 2015

What Controls the Limit of Supercooling and Superheating of Pinned Ice Surfaces?

artículo científico publicado en 2018

What Determines the Ice Polymorph in Clouds?

artículo científico publicado en 2016

Why Is Gyroid More Difficult to Nucleate from Disordered Liquids than Lamellar and Hexagonal Mesophases?

artículo científico publicado en 2018

Why Is It So Difficult to Identify the Onset of Ice Premelting?

scientific article published on 28 August 2018

Lista de obras de Valeria Molinero

A Coarse-Grained Model of DNA with Explicit Solvation by Water and Ions ⬇️

A methane-water model for coarse-grained simulations of solutions and clathrate hydrates.

A simple grand canonical approach to compute the vapor pressure of bulk and finite size systems

Amorphous Precursors in the Nucleation of Clathrate Hydrates ⬇️

Antifreeze glycoproteins bind reversibly to ice via hydrophobic groups.

Can Amorphous Nuclei Grow Crystalline Clathrates? The Size and Crystallinity of Critical Clathrate Nuclei ⬇️

Can clathrates heterogeneously nucleate ice?

Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

Coarse-grained ions without charges: reproducing the solvation structure of NaCl in water using short-ranged potentials.

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium

Computationally efficient approach for the identification of ice-binding surfaces and how they bind ice

Could Mesophases Play a Role in the Nucleation and Polymorph Selection of Zeolites?

Cross-nucleation between clathrate hydrate polymorphs: assessing the role of stability, growth rate, and structure matching

Crystallization, Melting, and Structure of Water Nanoparticles at Atmospherically Relevant Temperatures ⬇️

Does hydrophilicity of carbon particles improve their ice nucleation ability?

Electrochemically Generated Nanobubbles: Invariance of the Current with Respect to Electrode Size and Potential

Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

Fluorinated imidazoles as proton carriers for water-free fuel cell membranes

Following the nucleation pathway from disordered liquid to gyroid mesophase

Free energy contributions and structural characterization of stacking disordered ices

Freezing, melting and structure of ice in a hydrophilic nanopore

Growing correlation length in supercooled water

HUB: a method to model and extract the distribution of ice nucleation temperatures from drop-freezing experiments

Heterogeneous nucleation of ice on carbon surfaces

High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials.

Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions ⬇️

How Do Size and Aggregation of Ice-binding Proteins Control their Ice Nucleation Efficiency

How Do Surfactants Control the Agglomeration of Clathrate Hydrates?

How Size and Aggregation of Ice-Binding Proteins Control Their Ice Nucleation Efficiency

How short is too short for the interactions of a water potential? Exploring the parameter space of a coarse-grained water model using uncertainty quantification

Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces

Hydrogen-Bonding and Hydrophobic Groups Contribute Equally to the Binding of Hyperactive Antifreeze and Ice-Nucleating Proteins to Ice

Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice.

Ice crystallization in ultrafine water-salt aerosols: nucleation, ice-solution equilibrium, and internal structure.

Ice crystallization in water's "no-man's land".

Ice nucleation by particles containing long-chain fatty acids of relevance to freezing by sea spray aerosols

Ice-Liquid Oscillations in Nanoconfined Water

Ice-Nucleating and Antifreeze Proteins Recognize Ice through a Diversity of Anchored Clathrate and Ice-like Motifs

Identification of Clathrate Hydrates, Hexagonal Ice, Cubic Ice, and Liquid Water in Simulations: the CHILL+ Algorithm

Is Water at the Graphite Interface Vapor-like or Ice-like?

Is it cubic? Ice crystallization from deeply supercooled water ⬇️

Is there a liquid-liquid transition in confined water?

Liquid to quasicrystal transition in bilayer water ⬇️

Liquid-vapor oscillations of water nanoconfined between hydrophobic disks: thermodynamics and kinetics

Low-density liquid water is the mother of ice: on the relation between mesostructure, thermodynamics and ice crystallization in solutions

Mechanisms of Nucleation and Stationary States of Electrochemically Generated Nanobubbles

Melting and crystallization of ice in partially filled nanopores

Microscopic mechanism of water diffusion in glucose glasses

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.

Morphology of Liquid-Liquid Phase Separated Aerosols

Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

Nanophase Segregation in Supercooled Aqueous Solutions and Their Glasses Driven by the Polyamorphism of Water ⬇️

Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Fréchet polyaryl ethereal dendrimer and linear PTFE.

Nature of the anomalies in the supercooled liquid state of the mW model of water ⬇️

Nucleation Pathways of Clathrate Hydrates: Effect of Guest Size and Solubility ⬇️

Order parameters for the multistep crystallization of clathrate hydrates

Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake

Pore condensation and freezing is responsible for ice formation below water saturation for porous particles

Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism.

Preface: special topic on interfacial and confined water

Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins

Promotion of Homogeneous Ice Nucleation by Soluble Molecules

Reaction Coordinate for Ice Crystallization on a Soft Surface.

Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse-grained water models

Role of stacking disorder in ice nucleation.

Self-Assembly of Mesophases from Nanoparticles.

Short- and long-term overall results of liver retransplantation: "Doce de Octubre" hospital experience

Sink or Swim: Ions and Organics at the Ice-Air Interface.

Slow Propagation of Ice Binding Limits the Ice-Recrystallization Inhibition Efficiency of PVA and Other Flexible Polymers

Soluble Oligomeric Nucleants: Simulations of Chain Length, Binding Strength, and Volume Fraction Effects.

Stability and Metastability of Bromine Clathrate Polymorphs ⬇️

Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion.

Stacking disorder in ice I. ⬇️

Structural study of low concentration LiCl aqueous solutions in the liquid, supercooled, and hyperquenched glassy states

Structural transformation in supercooled water controls the crystallization rate of ice.

Systematic derivation of implicit solvent models for the study of polymer collapse

The Clathrate-Water Interface Is Oleophilic