List of works - Alberto Milani

A Field-Effect Transistor Based on Cumulenic sp-Carbon Atomic Wires

scientific article published on 26 February 2020

A halogen bond-donor amino acid for organocatalysis in water

scientific article published on 01 September 2018

Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects ⬇️

scientific article published on 02 January 2013

Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

scientific article published on 5 July 2012

Anharmonic overtones quenching in Er3+ complexes

Bottom-Up Synthesis of Heteroatom-Doped Chiral Graphene Nanoribbons

scientific article published on 10 July 2018

Carbynes phonons: a tight binding force field

scientific article published on 01 February 2008

Charge Transfer and Vibrational Structure of sp-Hybridized Carbon Atomic Wires Probed by Surface Enhanced Raman Spectroscopy

article

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

scientific article published on April 28, 2013

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

scientific article

Copper-surface-mediated synthesis of acetylenic carbon-rich nanofibers for active metal-free photocathodes

scientific article published on 19 March 2018

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

scientific article published on 5 February 2014

FT-IR spectroscopy and DFT calculations on fluorinated macromer diols: IR intensity and association properties.

scientific article published in May 2010

Hydrogen bonding in amylose/DMSO complexes studied by vibrational spectroscopy and density functional theory calculations

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

Infrared intensities and charge mobility in hydrogen bonded complexes.

scientific article published in August 2013

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

scientific article published in October 2016

Intramolecular interactions in polymethylenic chains with polar end groups: The spectroscopic signature

Intramolecular vibrational force fields for linear carbon chains through an adaptative linear scaling scheme

scientific article published on 17 October 2007

Joint experimental and computational investigation of the structural and spectroscopic properties of poly(vinylidene fluoride) polymorphs

scientific article published on 26 March 2015

Modeling of molecular charge distribution on the basis of experimental infrared intensities and first-principles calculations: the case of CH bonds

scientific article published on 01 January 2010

Photogenerated cumulenic structure of adamantyl endcapped linear carbon chains: An experimental and computational investigation based on infrared spectroscopy

scientific article published on 01 March 2011

Predictive modeling of the vibrational quenching in emitting lanthanides complexes

Raman dispersion and intermolecular interactions in unsubstituted thiophene oligomers

scientific article published on 24 January 2007

Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

scientific article

Scanning tunneling microscopy and Raman spectroscopy of polymeric sp-sp2 carbon atomic wires synthesized on the Au(111) surface

scientific article published on 01 October 2019

Semiconductor-to-Metal Transition in Carbon-Atom Wires Driven by sp2 Conjugated End Groups

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

scientific article

Strain-dependent vibrational spectra and elastic modulus of poly(p-phenylene terephtalamide) from first-principles calculations

The effect of intermolecular dipole-dipole interaction on Raman spectra of polyconjugated molecules: density functional theory simulations and mathematical models.

scientific article published on 25 January 2008

Thiabendazole and Thiabendazole-Formic Acid Solvate: A Computational, Crystallographic, Spectroscopic and Thermal Study

scientific article published on 06 July 2020

Unpolarized and polarized Raman spectroscopy of nylon-6 polymorphs: a quantum chemical approach.

scientific article

Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon-Phonon Interactions.

scientific article published on 28 September 2016

List of works by Alberto Milani

A Field-Effect Transistor Based on Cumulenic sp-Carbon Atomic Wires

A halogen bond-donor amino acid for organocatalysis in water

Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects ⬇️

Ab initio calculation of the crystalline structure and IR spectrum of polymers: nylon 6 polymorphs.

Anharmonic overtones quenching in Er3+ complexes

Bottom-Up Synthesis of Heteroatom-Doped Chiral Graphene Nanoribbons

Carbynes phonons: a tight binding force field

Charge Transfer and Vibrational Structure of sp-Hybridized Carbon Atomic Wires Probed by Surface Enhanced Raman Spectroscopy

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

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

Copper-surface-mediated synthesis of acetylenic carbon-rich nanofibers for active metal-free photocathodes

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

FT-IR spectroscopy and DFT calculations on fluorinated macromer diols: IR intensity and association properties.

Hydrogen bonding in amylose/DMSO complexes studied by vibrational spectroscopy and density functional theory calculations

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

Infrared intensities and charge mobility in hydrogen bonded complexes.

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

Intramolecular interactions in polymethylenic chains with polar end groups: The spectroscopic signature

Intramolecular vibrational force fields for linear carbon chains through an adaptative linear scaling scheme

Joint experimental and computational investigation of the structural and spectroscopic properties of poly(vinylidene fluoride) polymorphs

Modeling of molecular charge distribution on the basis of experimental infrared intensities and first-principles calculations: the case of CH bonds

Photogenerated cumulenic structure of adamantyl endcapped linear carbon chains: An experimental and computational investigation based on infrared spectroscopy

Predictive modeling of the vibrational quenching in emitting lanthanides complexes

Raman dispersion and intermolecular interactions in unsubstituted thiophene oligomers

Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

Scanning tunneling microscopy and Raman spectroscopy of polymeric sp-sp2 carbon atomic wires synthesized on the Au(111) surface

Semiconductor-to-Metal Transition in Carbon-Atom Wires Driven by sp2 Conjugated End Groups

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

Strain-dependent vibrational spectra and elastic modulus of poly(p-phenylene terephtalamide) from first-principles calculations

The effect of intermolecular dipole-dipole interaction on Raman spectra of polyconjugated molecules: density functional theory simulations and mathematical models.

Thiabendazole and Thiabendazole-Formic Acid Solvate: A Computational, Crystallographic, Spectroscopic and Thermal Study

Unpolarized and polarized Raman spectroscopy of nylon-6 polymorphs: a quantum chemical approach.

Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon-Phonon Interactions.