List of works - Marco Pagliai

A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols.

scientific article published on 17 October 2005

A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state

Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid Methanol.

scientific article published in January 2008

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies.

scientific article

Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules

scientific article published on 14 February 2019

Bifurcated hydrogen bond in lithium nitrate trihydrate probed by ab initio molecular dynamics.

scientific article

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.

scientific article published on 7 November 2017

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework

scientific article

Chemical equilibrium probed by two-dimensional IR spectroscopy: hydrogen bond dynamics of methyl acetate in water.

scientific article published in November 2009

Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement

scientific article published on 10 May 2019

Connecting the Water Phase Diagram to the Metastable Domain: High-Pressure Studies in the Supercooled Regime

scientific article published on 20 October 2014

Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states

scientific article published on 01 August 2018

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

scientific article published on 02 December 2016

Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study

scientific article published on 08 October 2019

Hydrogen bond effects in the vibrational spectra of 1,3-propanediol in acetonitrile: ab initio and experimental study

scientific article published on 01 December 2012

Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations.

scientific article published on 9 September 2015

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

scientific article published on 30 April 2019

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

scientific article

Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

scientific article published on 30 October 2017

Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations

scientific article published on 07 July 2020

Mechanism of the Ethylene Polymerization at Very High Pressure

scientific article published on 01 April 2008

Nanostructured Ag platforms as biosensors of nucleobase chains

scientific article published on 01 October 2011

Nitromethane decomposition under high static pressure.

scientific article published on July 2010

Photochemical Reactivity of 1,6-Methano[10]annulene.

scientific article published on 23 May 2017

Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer

scientific article published on 01 February 2005

Pressure Dependence of Hydrogen-Bond Dynamics in Liquid Water Probed by Ultrafast Infrared Spectroscopy.

scientific article published on 30 August 2016

Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol.

scientific article published on 26 January 2011

Red lakes from Leonardo's Last Supper and other Old Master Paintings: Micro-Raman spectroscopy of anthraquinone pigments in paint cross-sections

scientific article published on 13 June 2019

SERS investigation of possible extraterrestrial life traces: Experimental adsorption of adenine on a Martian meteorite

scholarly article

SERS, XPS, and DFT Study of Adenine Adsorption on Silver and Gold Surfaces

Solvation dynamics of Li+ and Cl- ions in liquid methanol.

scientific article published in April 2005

Structural and spectroscopic properties of methanediol in aqueous solutions from quantum chemistry calculations and ab initio molecular dynamics simulations.

scientific article published on 6 January 2015

Structure and Dynamics of Low-Density and High-Density Liquid Water at High Pressure

scientific article published on 23 December 2013

Structure and dynamics of Br- ion in liquid methanol.

scientific article published in August 2006

Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands

scientific article published on 21 August 2019

Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects

scientific article published on 27 June 2014

Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

scientific article published on 22 October 2020

Wavelet Transform for Spectroscopic Analysis: Application to Diols in Water

scientific article published on 23 February 2011

XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3

scientific article published on 11 March 2016

List of works by Marco Pagliai

A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols.

A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state

Ab Initio Molecular Dynamics Study of Mg(2+) and Ca(2+) Ions in Liquid Methanol.

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies.

Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules

Bifurcated hydrogen bond in lithium nitrate trihydrate probed by ab initio molecular dynamics.

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation.

Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework

Chemical equilibrium probed by two-dimensional IR spectroscopy: hydrogen bond dynamics of methyl acetate in water.

Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement

Connecting the Water Phase Diagram to the Metastable Domain: High-Pressure Studies in the Supercooled Regime

Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study

Hydrogen bond effects in the vibrational spectra of 1,3-propanediol in acetonitrile: ab initio and experimental study

Identification of Di(oxymethylene)glycol in the Raman Spectrum of Formaldehyde Aqueous Solutions by ab Initio Molecular Dynamics Simulations and Quantum Chemistry Calculations.

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations

Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations

Mechanism of the Ethylene Polymerization at Very High Pressure

Nanostructured Ag platforms as biosensors of nucleobase chains

Nitromethane decomposition under high static pressure.

Photochemical Reactivity of 1,6-Methano[10]annulene.

Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: implications for charge transfer

Pressure Dependence of Hydrogen-Bond Dynamics in Liquid Water Probed by Ultrafast Infrared Spectroscopy.

Raman and computational study of solvation and chemisorption of thiazole in silver hydrosol.

Red lakes from Leonardo's Last Supper and other Old Master Paintings: Micro-Raman spectroscopy of anthraquinone pigments in paint cross-sections

SERS investigation of possible extraterrestrial life traces: Experimental adsorption of adenine on a Martian meteorite

SERS, XPS, and DFT Study of Adenine Adsorption on Silver and Gold Surfaces

Solvation dynamics of Li+ and Cl- ions in liquid methanol.

Structural and spectroscopic properties of methanediol in aqueous solutions from quantum chemistry calculations and ab initio molecular dynamics simulations.

Structure and Dynamics of Low-Density and High-Density Liquid Water at High Pressure

Structure and dynamics of Br- ion in liquid methanol.

Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands

Vibrational frequencies of fullerenes C60 and C70 under pressure studied with a quantum chemical model including spatial confinement effects

Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

Wavelet Transform for Spectroscopic Analysis: Application to Diols in Water

XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3