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List of works by Gianni Cardini

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

Anharmonic lattice dynamics and computer simulation for simple model systems

scientific article published on 01 February 1992

Annealed importance sampling with constant cooling rate

scientific article

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

Characterization of structural and dynamical behavior in monolayers of long-chain molecules using molecular-dynamics calculations

scientific article published on 01 May 1988

Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations

scientific article published on 01 February 2014

Comment on "Fermi resonance in solid CO2 under pressure" [J. Chem. Phys. 138, 074501 (2013)]

scientific article published on 01 May 2014

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

scientific article published on 10 May 2019

Computing Free Energy Differences of Configurational Basins.

scientific article published in August 2015

Conformational Distribution of Gas-phase Glycerol

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

Density Functional Calculation of Structural and Vibrational Properties of Glycerol

article

Dispersion of surface phonons in xenon overlayers physisorbed on the Ag(111) surface

scientific article published on 01 September 1985

Elastic Barrier Dynamical Freezing in Free Energy Calculations: A Way To Speed Up Nonequilibrium Molecular Dynamics Simulations by Orders of Magnitude

scientific article published on 15 January 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

High pressure reactivity of propene by first principles molecular dynamics calculations.

scientific article

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

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

scientific article published on 30 October 2017

Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study

scientific article published in January 2006

Mechanism of the Ethylene Polymerization at Very High Pressure

scientific article published on 01 April 2008

Molecular dynamics in crystalline alpha -nitrogen

scientific article published on 01 August 1985

Nitromethane decomposition under high static pressure.

scientific article published on July 2010

Nonequilibrium Candidate Monte Carlo Simulations with Configurational Freezing Schemes

scientific article published in October 2014

Path-breaking schemes for nonequilibrium free energy calculations

scientific article published on 01 June 2013

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

Recursive computation of many-phonon densities of states

scientific article published in November 1987

Simulations in generalized ensembles through noninstantaneous switches

scientific article published on 30 October 2015

Solid and liquid carbon monoxide studied with the use of constant-pressure molecular dynamics

scientific article published on 01 March 1986

Solid-state phase transition induced by pressure in LiOH x H2O.

scientific article published in July 2006

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

Structural and vibrational properties of arsenic sulfides: alacranite (As8S9).

scientific article published on 31 March 2011

Structure and dynamics of Br- ion in liquid methanol.

scientific article published in August 2006

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

Vibrational relaxation and dephasing of two-phonon bound states in molecular crystals

scientific article published on 01 August 1990

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

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