List of works - Piero Ugliengo

A Nanostructured Porous Silicon Near Insulator Becomes Either a p- or an n-Type Semiconductor upon Gas Adsorption

article published in 2005

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case

scientific article published on 01 October 2007

A computational multiscale strategy to the study of amorphous materials

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.

scientific article published on 19 July 2012

A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces

scientific article published on 08 April 2020

A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces

scientific article published in May 2008

Ab InitioConformational Study of the Phenylisoserine Side Chain of Paclitaxel

scientific article published on 01 January 1999

Ab Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazites

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

scientific article published on 24 August 2009

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

scientific article

Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces

scientific article published in March 2012

Ab initio molecular dynamics study of the hydration of Li(+), Na(+) and K(+) in a montmorillonite model. Influence of isomorphic substitution

scientific article published on 19 November 2009

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study

Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations

scientific article published on 01 March 2005

Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study.

scientific article

Aluminosilicate surfaces as promoters for peptide bond formation: an assessment of Bernal's hypothesis by ab initio methods

scientific article published on 07 June 2007

An ab initio parameterized interatomic force field for hydroxyapatite

An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage

scientific article published on 01 June 2006

Anionic and Photochemical Behaviour of the Medium-Sized Terpenoid Ketone 8-Dehydro-12-O-methyl-deacylhallerin

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

Atomistic model of micelle-templated mesoporous silicas: structural, morphological, and adsorption properties

scientific article published on 19 July 2012

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces

scientific article published on 19 February 2014

Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models

scientific article published on 23 March 2021

Boron passivation and its reactivation in mesoporous silicon: a “chemical” model

Calorimetric and IR spectroscopic study of the interaction of NH3 with variously prepared defective silicalites

Carbon monoxide adsorption at forsterite surfaces as models of interstellar dust grains: An unexpected bathochromic (red) shift of the CO stretching frequency

scientific article published on 01 February 2019

Carbon monoxide adsorption on alkali and proton-exchanged chabazite: anab-initioperiodic study using the CRYSTAL code

Characterisation of defective silicalites †

Combined quantum chemical and modeling study of CO hydrogenation on water ice

scientific article published in December 2014

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.

scientific article

Computational study of interstellar glycine formation occurring at radical surfaces of water-ice dust particles ⬇️

Conformational study of shiromodiol and related epoxygermacranes: X-ray, molecular mechanics and NMR analyses

Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study

scientific article published on 24 May 2012

Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H₂O and CO.

scientific article

Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites

scientific article published on 23 January 2019

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.

scientific article published on 4 January 2010

DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism

scientific article published on 30 April 2013

Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations

scientific article published on 14 August 2019

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach.

scientific article published in January 2010

Do H-bond features of silica surfaces affect the H2O and NH3 adsorption? Insights from periodic B3LYP calculations

scientific article published on 07 September 2011

Does Dispersion Dominate over H-Bonds in Drug-Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

scientific article published on 17 April 2013

Does Fe(2+) in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

scientific article published on 22 April 2016

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

scientific article published on 20 June 2012

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

scientific article

Electronic Structure of Ti3+–Ethylene Complexes in Microporous Aluminophosphate Materials. A Combined EPR and DFT Study Elucidating the Role of SOMO Orbitals in Metal–Olefin π Complexes

Elucidating the Nature of Interactions in Collagen Triple-Helix Wrapping

scientific article published on 27 November 2019

Elucidating the fundamental forces in protein crystal formation: the case of crambin.

scientific article published on 24 November 2015

Entrapping molecules in zeolites nanocavities: a thermodynamic and ab-initio study

scientific article published on 01 February 2004

Experimental and computational investigations on the AlH3/AlF3 system

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

FTIR spectroscopic and ab initio evidence for an amphipathic character of CO bonding with silanol groups

article

Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach

scientific article published on 23 September 2018

Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life.

scientific article published on 26 February 2009

Functionalization of Zeolitic Cavities: Grafting NH2Groups in Framework T Sites of B-SSZ-13 A Way to Obtain Basic Solids Catalysts?

scientific article published on 15 September 2007

General discussion

Halide substitution in Ca(BH4)2

scholarly article in RSC Advances, vol. 4 no. 9, 2014

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

scientific article published on 3 January 2017

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

scientific article published on 18 May 2010

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

scientific article published on 01 July 2006

Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations

scientific article published on 6 September 2011

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

scientific article published in September 2014

Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations

scientific article published on 01 May 2007

J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties

scientific article published on 14 December 2010

Mesoporous benzene-silica hybrid materials with a different degree of order in the wall structure: an IR comparative study

scientific article published on November 2005

Method Dependence of Proline Ring Flexibility in the Poly-l-Proline Type II Polymer

scientific article published on 15 December 2016

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields.

scientific article published in June 2017

Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features.

scientific article

Molecular Water on Exposed Al3+Cations Is a Source of Acidity in Silicoaluminas

scientific article published on 01 October 2006

Monitoring the Reactivity of Formamide on Amorphous SiO2 by In-Situ UV-Raman Spectroscopy and DFT Modeling

scientific article published on 12 May 2020

Nearly free surface silanols are the critical molecular moieties that initiate the toxicity of silica particles

scientific article published on 23 October 2020

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

scientific article

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

article

Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs

Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

article

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

scholarly article by Raffaella Demichelis et al published 9 June 2011 in Journal of Physical Chemistry C

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

scientific article published on 11 March 2010

Prebiotic chemistry

scientific article published on 13 July 2012

Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast

article

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

scientific article published on 17 January 2019

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Seeds of Life in Space (SOLIS)

scientific article published in Astronomy and Astrophysics

Seeds of Life in Space (SOLIS)

scientific article published in September 2017

Silanol-Related and Unspecific Adsorption of Molecular Ammonia on Highly Dehydrated Silica

Silica-Based Materials as Drug Adsorbents: First Principle Investigation on the Role of Water Microsolvation on Ibuprofen Adsorption

scientific article published on 04 February 2014

Silicate-mediated interstellar water formation: A theoretical study.

scientific article published on 10 November 2018

Structural and conformational studies on sesquiterpenoids Part II: X-ray, molecular mechanics and NMR analysis of slovanolides

Synthesis and Structural Investigation of Zr(BH4)4

The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: a periodic Hartree-Fock and B3-LYP study

scientific article

The rise of computer modeling in prebiotic chemistry: Comment on "Prebiotic chemistry and origins of life research with atomistic computer simulations" by A. Pérez-Villa et al

scientific article published on 27 March 2019

The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations

scientific article

The surface of ordered mesoporous benzene-silica hybrid material: an infrared and ab initio molecular modeling study

scientific article published on June 2005

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

Thermodynamic Tuning of Calcium Hydride by Fluorine Substitution

Thermodynamic study of water adsorption in high-silica zeolites

scientific article published on 01 August 2006

Vibration Frequencies of Mg3Al2Si3O12Pyrope. An ab Initio Study with the CRYSTAL Code

article

Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study.

scientific article published in January 2006

Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study

scientific article published on 01 February 2009

List of works by Piero Ugliengo

A Nanostructured Porous Silicon Near Insulator Becomes Either a p- or an n-Type Semiconductor upon Gas Adsorption

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: formic acid as a test case

A computational multiscale strategy to the study of amorphous materials

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.

A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces

A quantum mechanical study of the reactivity of (SiO)2-defective silica surfaces

Ab InitioConformational Study of the Phenylisoserine Side Chain of Paclitaxel

Ab Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazites

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

Ab initio modelling of protein-biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces

Ab initio molecular dynamics study of the hydration of Li(+), Na(+) and K(+) in a montmorillonite model. Influence of isomorphic substitution

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Adducts of alkali-metal ions with the CC triple bond: an experimental and ab initio study

Adsorption of NH(3) and H(2)O in acidic chabazite. Comparison of ONIOM approach with periodic calculations

Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study.

Aluminosilicate surfaces as promoters for peptide bond formation: an assessment of Bernal's hypothesis by ab initio methods

An ab initio parameterized interatomic force field for hydroxyapatite

An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage

Anionic and Photochemical Behaviour of the Medium-Sized Terpenoid Ketone 8-Dehydro-12-O-methyl-deacylhallerin

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

Atomistic model of micelle-templated mesoporous silicas: structural, morphological, and adsorption properties

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces

Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models

Boron passivation and its reactivation in mesoporous silicon: a “chemical” model

Calorimetric and IR spectroscopic study of the interaction of NH3 with variously prepared defective silicalites

Carbon monoxide adsorption at forsterite surfaces as models of interstellar dust grains: An unexpected bathochromic (red) shift of the CO stretching frequency

Carbon monoxide adsorption on alkali and proton-exchanged chabazite: anab-initioperiodic study using the CRYSTAL code

Characterisation of defective silicalites †

Combined quantum chemical and modeling study of CO hydrogenation on water ice

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.

Computational study of interstellar glycine formation occurring at radical surfaces of water-ice dust particles ⬇️

Conformational study of shiromodiol and related epoxygermacranes: X-ray, molecular mechanics and NMR analyses

Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study

Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H₂O and CO.

Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites

Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.

DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism

Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach.

Do H-bond features of silica surfaces affect the H2O and NH3 adsorption? Insights from periodic B3LYP calculations

Does Dispersion Dominate over H-Bonds in Drug-Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

Does Fe(2+) in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

Electronic Structure of Ti3+–Ethylene Complexes in Microporous Aluminophosphate Materials. A Combined EPR and DFT Study Elucidating the Role of SOMO Orbitals in Metal–Olefin π Complexes

Elucidating the Nature of Interactions in Collagen Triple-Helix Wrapping

Elucidating the fundamental forces in protein crystal formation: the case of crambin.

Entrapping molecules in zeolites nanocavities: a thermodynamic and ab-initio study

Experimental and computational investigations on the AlH3/AlF3 system

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

FTIR spectroscopic and ab initio evidence for an amphipathic character of CO bonding with silanol groups

Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach

Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life.

Functionalization of Zeolitic Cavities: Grafting NH2Groups in Framework T Sites of B-SSZ-13 A Way to Obtain Basic Solids Catalysts?

General discussion

Halide substitution in Ca(BH4)2

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

Is the peptide bond formation activated by Cu(2+) interactions? Insights from density functional calculations

J-ICE: a new Jmol interface for handling and visualizing crystallographic and electronic properties

Mesoporous benzene-silica hybrid materials with a different degree of order in the wall structure: an IR comparative study

Method Dependence of Proline Ring Flexibility in the Poly-l-Proline Type II Polymer

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields.

Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features.

Molecular Water on Exposed Al3+Cations Is a Source of Acidity in Silicoaluminas

Monitoring the Reactivity of Formamide on Amorphous SiO2 by In-Situ UV-Raman Spectroscopy and DFT Modeling

Nearly free surface silanols are the critical molecular moieties that initiate the toxicity of silica particles

Neutral vs zwitterionic glycine forms at the water/silica interface: structure, energies, and vibrational features from B3LYP periodic simulations

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs

Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.

Prebiotic chemistry

Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast