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List of works by Valeria Molinero

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

scientific article published on December 14, 2010

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

scientific article

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

scientific article published in February 2014

Amorphous Precursors in the Nucleation of Clathrate Hydrates ⬇️

scientific article published on August 25, 2010

Antifreeze glycoproteins bind reversibly to ice via hydrophobic groups.

scientific article published on 2 February 2018

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

scientific article published on April 5, 2011

Can clathrates heterogeneously nucleate ice?

scientific article published on 01 September 2019

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

scientific article published on 01 August 2014

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

scientific article published in July 2009

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

scientific article published in December 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?

scientific article published on 13 November 2018

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

scientific article published on 01 February 2014

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

scientific article published on April 5, 2012

Does hydrophilicity of carbon particles improve their ice nucleation ability?

scientific article published on 26 February 2014

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

scientific article published on 21 July 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

scientific article published in 2022

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

scientific article published in December 2004

Following the nucleation pathway from disordered liquid to gyroid mesophase

scientific article published on 01 April 2019

Free energy contributions and structural characterization of stacking disordered ices

scientific article published on 17 March 2016

Freezing, melting and structure of ice in a hydrophilic nanopore

scientific article published on 26 February 2010

Growing correlation length in supercooled water

scientific article published on June 2009

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

scientific article published in 2023

Heterogeneous nucleation of ice on carbon surfaces

scientific article published on 11 February 2014

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

scientific article published on 7 December 2016

Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions ⬇️

scientific article published on November 19, 2012

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

scientific article published on 10 April 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

scientific article published on 19 March 2014

Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces

scientific article published on 14 August 2015

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

scientific article published on 03 May 2019

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

scientific article

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

scientific article published on 22 May 2014

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

scientific article published in June 2010

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

Ice-Liquid Oscillations in Nanoconfined Water

scientific article published on 23 July 2018

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

scientific article published on 02 April 2018

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

scientific article published on 25 November 2014

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

scientific article published on 3 January 2018

Is it cubic? Ice crystallization from deeply supercooled water ⬇️

scientific article published on October 19, 2011

Is there a liquid-liquid transition in confined water?

scientific article published on September 16, 2011

Liquid to quasicrystal transition in bilayer water ⬇️

scientific article published on October 21, 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

scientific article published in January 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

scientific article published on 21 July 2005

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

scientific article published on 17 May 2016

Morphology of Liquid-Liquid Phase Separated Aerosols

scientific article published on 31 July 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 ⬇️

scientific article published on December 17, 2010

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

scientific article

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

scientific article published in May 2013

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

scientific article published on November 4, 2010

Order parameters for the multistep crystallization of clathrate hydrates

scientific article published on 01 August 2011

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

scientific article published on 27 June 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.

scientific article

Preface: special topic on interfacial and confined water

scientific article published on 01 November 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

scientific article published on 7 November 2017

Reaction Coordinate for Ice Crystallization on a Soft Surface.

scientific article published on 19 August 2017

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

scientific article published on 01 June 2016

Role of stacking disorder in ice nucleation.

scientific article published in November 2017

Self-Assembly of Mesophases from Nanoparticles.

scientific article published on 29 September 2017

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

scientific article published in July 2009

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

scientific article published on 29 June 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.

scientific article

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

scientific article published on 10 March 2017

Stability and metastability of bromine clathrate polymorphs

scientific article published on 14 May 2013

Stacking disorder in ice I. ⬇️

scientific article published in January 2015

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

scientific article published on 01 January 2011

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

scientific article

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

scientific article published on 25 February 2017

The Clathrate-Water Interface Is Oleophilic

scientific article published on 04 June 2018

The End of Ice I

scientific article published on 11 July 2019

The anomalously high melting temperature of bilayer ice.

scientific article published in March 2010

The end of ice I

scientific article published on 04 November 2019

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

scientific article published in August 2013

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

scientific article published on 01 July 2009

Triplet correlations dominate the transition from simple to tetrahedral liquids

scientific article published on 10 April 2014

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

scientific article published on 15 August 2006

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

scientific article published on 17 September 2018

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

scientific article published on 6 June 2016

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

scientific article published on 01 November 2014

Vapor pressure of water nanodroplets

scientific article published on 17 March 2014

Vitrification of a monatomic metallic liquid

scientific article published on August 2007

Water and other tetrahedral liquids: order, anomalies and solvation

scientific article published on June 27, 2012

Water filling of hydrophilic nanopores

scientific article published in July 2010

Water modeled as an intermediate element between carbon and silicon

scientific article published in April 2009

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

scientific article published on 14 June 2012

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

scientific article published on 12 October 2015

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

scientific article published on 21 March 2018

What Determines the Ice Polymorph in Clouds?

scientific article published on 29 June 2016

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

scientific article published on 5 April 2018

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

scientific article published on 28 August 2018

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