Publications by authors named "Wanda Andreoni"

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Fate of Cadmium and Lead Nitrates in Water.
Mauro Boero, Fabio Pietrucci, Wanda Andreoni

J Phys Chem B· July 2025

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CO Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?
Changru Ma, Fabio Pietrucci, Wanda Andreoni

Molecules· September 2023

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How natural materials remove heavy metals from water: mechanistic insights from molecular dynamics simulations.
Fabio Pietrucci, Mauro Boero, Wanda Andreoni

Chem Sci· January 2021

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CO capture in amine solutions: modelling and simulations with non-empirical methods.
Wanda Andreoni, Fabio Pietrucci

J Phys Condens Matter· December 2016

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Capture and Release of CO₂ in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics.
Changru Ma, Fabio Pietrucci, Wanda Andreoni

J Chem Theory Comput· July 2015

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Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?
Jaap M H Kroes, Fabio Pietrucci, Adri C T van Duin, Wanda Andreoni

J Chem Theory Comput· July 2015

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Characterizing and Understanding Divalent Adsorbates on Carbon Nanotubes with Ab Initio and Classical Approaches: Size, Chirality, and Coverage Effects.
Jaap M H Kroes, Fabio Pietrucci, Alessandro Curioni, Wanda Andreoni

J Chem Theory Comput· October 2014

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DFT-derived reactive potentials for the simulation of activated processes: the case of CdTe and CdTe:S.
Xiao Liang Hu, Riccardo Ciaglia, Fabio Pietrucci, Grégoire A Gallet, Wanda Andreoni

J Phys Chem B· June 2014

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Capturing CO2 in Monoethanolamine (MEA) Aqueous Solutions: Fingerprints of Carbamate Formation Assessed with First-Principles Simulations.
Changru Ma, Fabio Pietrucci, Wanda Andreoni

J Phys Chem Lett· May 2014

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Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations.
Fabio Pietrucci, Wanda Andreoni

J Chem Theory Comput· March 2014

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The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2.
Ciro A Guido, Fabio Pietrucci, Grégoire A Gallet, Wanda Andreoni

J Chem Theory Comput· January 2013

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Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules.
Grégoire A Gallet, Fabio Pietrucci, Wanda Andreoni

J Chem Theory Comput· November 2012

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Large-scale simulations of a-Si:H: the origin of midgap states revisited.
P A Khomyakov, Wanda Andreoni, N D Afify, Alessandro Curioni

Phys Rev Lett· December 2011

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Graph theory meets ab initio molecular dynamics: atomic structures and transformations at the nanoscale.
Fabio Pietrucci, Wanda Andreoni

Phys Rev Lett· August 2011

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Metal-carbon nanotube contacts: the link between Schottky barrier and chemical bonding.
Vincenzo Vitale, Alessandro Curioni, Wanda Andreoni

J Am Chem Soc· May 2008

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Towards a parameter-free characterization of charge transfer via hopping: the case of tris(8-hydroxyquinolato) aluminum.
Salomon R Billeter, Alessandro Curioni, Wanda Andreoni

Phys Rev Lett· February 2007

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Anomalous behavior of the dielectric constant of hafnium silicates: a first principles study.
Carlo A Pignedoli, Alessandro Curioni, Wanda Andreoni

Phys Rev Lett· January 2007

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Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculations.
Carlo A Pignedoli, Alessandro Curioni, Wanda Andreoni

Chemphyschem· September 2005

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Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology.
Wanda Andreoni, Dominik Marx, Michiel Sprik

Chemphyschem· September 2005

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Broken inter-C60 bonds as the cause of magnetism in polymeric C60: a density functional study using C60 dimers.
Jordi Ribas-Ariño, Alessandro Curioni, Wanda Andreoni, Juan J Novoa

J Phys Chem A· June 2005

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Ab initio design of high-k dielectrics: La(x)Y1-xAlO3.
Stephen A Shevlin, Alessandro Curioni, Wanda Andreoni

Phys Rev Lett· April 2005

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Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields.
Alessandro Curioni, Tiziana Mordasini, Wanda Andreoni

J Comput Aided Mol Des· December 2004

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Effects of nitridation on the characteristics of silicon dioxide: dielectric and structural properties from ab initio calculations.
Dominik Fischer, Alessandro Curioni, Salomon Billeter, Wanda Andreoni

Phys Rev Lett· June 2004

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The elusiveness of coffee aroma: new insights from a non-empirical approach.
Lindsey J Munro, Alessandro Curioni, Wanda Andreoni, Chahan Yeretzian, Heribert Watzke

J Agric Food Chem· May 2003

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The binding mode of progesterone to its receptor deduced from molecular dynamics simulations.
Tiziana Mordasini, Alessandro Curioni, Roberta Bursi, Wanda Andreoni

Chembiochem· March 2003

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