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Lista de obras de Daria Galimberti

2D H-Bond Network as the Topmost Skin to the Air-Water Interface.

artículo científico publicado en 2017

Charge mobility in molecules: Charge fluxes from second derivatives of the molecular dipole ⬇️

artículo científico publicado el 28 de abril de 2013

Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites

artículo científico publicado en 2021

Combining Static and Dynamical Approaches for Infrared Spectra Calculations of Gas Phase Molecules and Clusters.

artículo científico publicado en 2017

Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment

artículo científico publicado en 2019

Crystal structure and vibrational spectra of poly(trimethylene terephthalate) from periodic density functional theory calculations

artículo científico publicado en 2014

DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment

artículo científico publicado en 2019

Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface

artículo científico publicado en 2019

IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6

Influence of argon and D tagging on the hydrogen bond network in Cs(HO); kinetic trapping below 40 K

artículo científico publicado en 2018

Infrared intensities and charge mobility in hydrogen bonded complexes.

artículo científico publicado en 2013

Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

artículo científico publicado en 2016

Static vs dynamic DFT prediction of IR spectra of flexible molecules in the condensed phase: The (ClCF2CF(CF3)OCF2CH3) liquid as a test case

artículo científico publicado en 2017

Structural definition of the BIL and DL: a new universal methodology to rationalize non-linear χ(2)(ω) SFG signals at charged interfaces, including χ(3)(ω) contributions.

artículo científico publicado en 2018

Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method

scientific article published in 2022

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