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Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

artículo científico publicado en 2014

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

artículo científico publicado en 2018

Chasing charge localization and chemical reactivity following photoionization in liquid water

artículo científico publicado en 2011

Correction to “Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water”

article

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent

artículo científico publicado en 2017

DNA lesion can facilitate base ionization: vertical ionization energies of aqueous 8-oxoguanine and its nucleoside and nucleotide

artículo científico publicado en 2014

Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction

artículo científico publicado en 2015

Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study

article

Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering

artículo científico publicado en 2015

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

article

Ion and radical chemistry in (H2O2)N clusters

artículo científico publicado en 2020

Ion pairing in aqueous lithium salt solutions with monovalent and divalent counter-anions

artículo científico publicado en 2013

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization

article

Modeling photoionization of aqueous DNA and its components

artículo científico publicado en 2015

On Protein Preferential Solvation in Water:Glycerol Mixtures

article published in 2019

Oxidation Enhances Aerosol Nucleation: Measurement of Kinetic Pickup Probability of Organic Molecules on Hydrated Acid Clusters

artículo científico publicado en 2020

Oxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations

artículo científico publicado en 2014

Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations

artículo científico publicado en 2012

Protein Preferential Solvation in Water:Glycerol Mixtures

scientific article published on 18 February 2020

Proton Transfer Reactions between Methanol and Formic Acid Deposited on Free ArN Nanoparticles

scientific article published on 08 August 2019

Rapid Water Transport through Organic Layers on Ice

artículo científico publicado en 2018

Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions

artículo científico publicado en 2017

Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

artículo científico publicado en 2018

The Onset of Ion Solvation by ab initio Calculations: Comparison of Water and Methanol

Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water

article

Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases

article

Lista de obras de

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Chasing charge localization and chemical reactivity following photoionization in liquid water

Correction to “Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water”

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent

DNA lesion can facilitate base ionization: vertical ionization energies of aqueous 8-oxoguanine and its nucleoside and nucleotide

Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction

Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study

Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

Ion and radical chemistry in (H2O2)N clusters

Ion pairing in aqueous lithium salt solutions with monovalent and divalent counter-anions

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization

Modeling photoionization of aqueous DNA and its components

On Protein Preferential Solvation in Water:Glycerol Mixtures

Oxidation Enhances Aerosol Nucleation: Measurement of Kinetic Pickup Probability of Organic Molecules on Hydrated Acid Clusters

Oxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations

Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations

Protein Preferential Solvation in Water:Glycerol Mixtures

Proton Transfer Reactions between Methanol and Formic Acid Deposited on Free ArN Nanoparticles

Rapid Water Transport through Organic Layers on Ice

Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions

Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

The Onset of Ion Solvation by ab initio Calculations: Comparison of Water and Methanol

Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water

Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases