List of works - Antonino Famulari

2,9-Dicarbonyl-1,10-phenanthroline derivatives with an unprecedented Am(III)/Eu(III) selectivity under highly acidic conditions.

scientific article published on 4 October 2013

A Combined Experimental and Theoretical Study on the Stereodynamics of Monoaza[5]helicenes: Solvent-Induced Increase of the Enantiomerization Barrier in 1-Aza-[5]helicene

scientific article published on 13 August 2015

A solid state density functional study of crystalline thiophene-based oligomers and polymers

scientific article published on 30 November 2012

Ab initio non-orthogonal approaches to the computation of weak interactions and of localised molecular orbitals for QM/MM procedures

Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)

scientific article published on 01 November 2018

Blending ionic liquids: how physico-chemical properties change

scientific article published on 18 January 2010

Combined structural and theoretical investigation on differently substituted bispidine ligands: predicting the properties of their corresponding coordination polymers

scientific article published on 21 April 2020

Crystal Structure of Form I of Syndiotactic 1,2-Poly(4-methyl-1,3-pentadiene)

Donor–acceptor polythiophene copolymers with tunable acceptor content for photoelectric conversion devices

Dual-Mode Light Transduction through a Plastically Bendable Organic Crystal as Optical Waveguide

scientific article published on 27 November 2018

Effects of hydrated Mg++ interacting with the guanine site in cytosine–guanine nucleic acid–base pair: an ab initio Hartree–Fock study in the absence of basis set superposition error

Exploring short intramolecular interactions in alkylaromatic substrates.

scientific article published on 18 October 2016

Gas-Solid Chemisorption/Adsorption and Mechanochemical Selectivity in Dynamic Nonporous Hybrid Metal Organic Materials.

scientific article published on 19 May 2017

Hartree–Fock limit properties of the water dimer in absence of BSSE

Insights into the electron-donating and withdrawing effect of the functional groups on mechanochemical dehydrochlorination reactions.

scientific article published on 12 July 2017

Insights into the formation of chiral second sphere coordination complexes with aromatic tris amines: combined single crystal X-ray crystallography and molecular modeling analyses

scientific article published on 01 September 2015

Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models

Mechanism of smectic arrangement of montmorillonite and bentonite clay platelets incorporated in gels of poly(acrylamide) induced by the interaction with cationic surfactants.

scientific article published in January 2006

Mononuclear Ru(II) PolyPyridyl Water Oxidation Catalysts Decorated with Perfluoroalkyl C8 H17 -Tag Bearing Chains

N-Alkyl substituted 1H-benzimidazoles as improved n-type dopants for a naphthalene-diimide based copolymer

scientific article published in 2018

New ab initio VB interaction potential for molecular dynamics simulation of liquid water

article

Nucleophilicity and electrophilicity of the C(sp)-H bond: methane and ethane binary complexes with iodine

scientific article published on 01 September 2017

On the inter-ring torsion potential of regioregular P3HT: a first principles reexamination with explicit side chains.

scientific article published in March 2014

Pyrazolium- versus imidazolium-based ionic liquids: structure, dynamics and physicochemical properties

scientific article published on 3 January 2013

Pyrrolidinium-based ionic liquids doped with lithium salts: how does Li(+) coordination affect its diffusivity?

scientific article published on 17 November 2014

Quantum mechanics calculations, basicity and crystal structure: the route to transition metal complexes of azahelicenes

scientific article published on 5 January 2012

Structural and energetic aspects of a new bupropion hydrochloride polymorph

scientific article published on 06 November 2011

Structural organization and transport properties of novel pyrrolidinium-based ionic liquids with perfluoroalkyl sulfonylimide anions.

scientific article published in August 2009

Structure-Photoluminescence Correlation for Two Crystalline Polymorphs of a Thiophene-Phenylene Co-Oligomer with Bulky Terminal Substituents

scientific article published on 11 June 2014

Synthesis of chelating complexes through solid-state dehydrochlorination reactions via second-sphere-coordination interaction with metal chlorides: a combined experimental-molecular modeling study.

scientific article published on 24 June 2014

List of works by Antonino Famulari