List of works - Marialore Sulpizi

A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics

scientific article published on 13 June 2018

A Variational Definition of Electrostatic Potential Derived Charges

A new force field including charge directionality for TMAO in aqueous solution

Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution

scientific article published on 20 July 2015

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

scientific article

Acidity constants from DFT-based molecular dynamics simulations.

scientific article published on 21 June 2010

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

scientific article published on 03 July 2008

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

scientific article published on 09 November 2012

Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach

scientific article published on 01 June 2018

Calculation of redox properties: understanding short- and long-range effects in rubredoxin

scientific article published on 28 March 2007

First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties

scientific article published in July 2008

From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth.

scientific article

From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.

scientific article published in March 2006

Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study

scientific article published on 29 January 2019

Increased Acid Dissociation at the Quartz/Water Interface

scientific article published on 16 April 2018

Interaction of charged amino-acid side chains with ions: an optimization strategy for classical force fields

scientific article published on 31 March 2014

Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water

scientific article

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

scientific article published on 27 May 2014

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

scientific article published on 06 March 2012

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles.

scientific article published on 14 June 2017

Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

scientific article published on 06 March 2012

Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulations.

scientific article published in August 2003

Redox potentials and acidity constants from density functional theory based molecular dynamics

scientific article

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

scientific article published on October 2009

Role of image charges in ionic liquid confined between metallic interfaces

scientific article published on 30 March 2020

Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity

scientific article published in July 2003

Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions

scientific article

The Silica-Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties.

scientific article published on 27 February 2012

The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder

scientific article published on 27 May 2014

The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion

scientific article published on 01 May 2009

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

article

The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective

scientific article published on 27 April 2016

Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations

scientific article

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.

scientific article published on 17 December 2012

Water orientation and hydrogen-bond structure at the fluorite/water interface

scientific article

pKa at Quartz/Electrolyte Interfaces

scientific article published on 2 August 2016

List of works by Marialore Sulpizi

A Microscopic Interpretation of Pump-Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics

A Variational Definition of Electrostatic Potential Derived Charges

A new force field including charge directionality for TMAO in aqueous solution

Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution

Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

Acidity constants from DFT-based molecular dynamics simulations.

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach

Calculation of redox properties: understanding short- and long-range effects in rubredoxin

First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties

From Gold Nanoseeds to Nanorods: The Microscopic Origin of the Anisotropic Growth.

From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.

Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study

Increased Acid Dissociation at the Quartz/Water Interface

Interaction of charged amino-acid side chains with ions: an optimization strategy for classical force fields

Lipid carbonyl groups terminate the hydrogen bond network of membrane-bound water

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

Liquid-solid interfaces: structure and dynamics from spectroscopy and simulations

Molecular Dynamics Simulations of SFG Librational Modes Spectra of Water at the Water–Air Interface

Nanophase Segregation of Self-Assembled Monolayers on Gold Nanoparticles.

Oxide/water interfaces: how the surface chemistry modifies interfacial water properties

Reaction mechanism of caspases: insights from QM/MM Car-Parrinello simulations.

Redox potentials and acidity constants from density functional theory based molecular dynamics

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

Role of image charges in ionic liquid confined between metallic interfaces

Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity

Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions

The Silica-Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties.

The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder

The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

The role of halide ions in the anisotropic growth of gold nanoparticles: a microscopic, atomistic perspective

Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations

Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid-Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations.

Water orientation and hydrogen-bond structure at the fluorite/water interface

pKa at Quartz/Electrolyte Interfaces