List of works - Ivo Cacelli

A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2 F2 )n ⋅⋅⋅(H2 O)m

scientific article published on 16 May 2019

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.

scientific article

Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles

scientific article published on 01 June 2019

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

scientific article published on 19 January 2011

An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study.

scientific article published on 16 February 2012

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.

scientific article published in May 2015

Chemical Detail Force Fields for Mesogenic Molecules

scientific article published on 27 May 2009

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing

scholarly article

Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers

scientific article published on 01 May 2014

Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study

scientific article published on 15 March 2013

DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach

scientific article published on 15 September 2010

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

scientific article published on 15 August 2018

Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.

scientific article

Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control.

scientific article published on 2 February 2017

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach

scientific article published on 01 August 2010

Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach.

scientific article published on 4 January 2018

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

scientific article

Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields

scientific article

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

scientific article published in March 2017

Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches.

scientific article published in December 2009

Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules.

scientific article

Modified virtual orbitals for CI calculations of energy splitting in organic diradicals.

scientific article published on 9 April 2009

Noncovalent Interactions in the Catechol Dimer.

scientific article published on 13 September 2017

O 1s --> sigma* resonance in O2: inadequacy of only two exchange-split components

scientific article published on 03 June 2002

Oligomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoromethane

scientific article published on 01 January 2014

Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces

scientific article published on 24 March 2010

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

scientific article published on 01 September 2007

Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a computational study of solvatochromism in pyrimidine

scientific article

Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study

scientific article published on November 2014

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

scientific article published on 17 March 2017

Response function study of CO photoionization: ab initio SCF and density functional results

article

Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA.

scientific article published on 16 September 2009

Simulating DNA hybridization on an amine-functionalized silicon substrate.

scientific article published in July 2010

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

scientific article published on 31 January 2011

Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy

scientific article

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.

scientific article published on 28 November 2012

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

scientific article

The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals

scientific article published on 01 July 2018

Theoretical Study of the Photochemical Isomerization of Colchicine

scientific article published on 01 March 2007

Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a reaction field method.

scientific article published in March 2005

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.

scientific article published in May 2008

[(NH3)5Ru(1,2,4,5-tetrazine)]2+: synthesis and experimental and theoretical study of its solvatochromism in the visible spectral region.

scientific article published in February 2004

List of works by Ivo Cacelli

A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2 F2 )n ⋅⋅⋅(H2 O)m

Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.

Accurate interaction energies by spin component scaled Möller-Plesset second order perturbation theory calculations with optimized basis sets (SCS-MP2mod): Development and application to aromatic heterocycles

An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets

An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study.

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.

Chemical Detail Force Fields for Mesogenic Molecules

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing

Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane Oligomers

Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study

DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach

Development and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles

Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.

Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control.

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction Approach

Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach.

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.

Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches.

Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules.

Modified virtual orbitals for CI calculations of energy splitting in organic diradicals.

Noncovalent Interactions in the Catechol Dimer.

O 1s --> sigma* resonance in O2: inadequacy of only two exchange-split components

Oligomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoromethane

Parameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfaces

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a computational study of solvatochromism in pyrimidine

Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

Response function study of CO photoionization: ab initio SCF and density functional results

Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA.

Simulating DNA hybridization on an amine-functionalized silicon substrate.

Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach

Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy

Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons

The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals

Theoretical Study of the Photochemical Isomerization of Colchicine

Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a reaction field method.

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.

[(NH3)5Ru(1,2,4,5-tetrazine)]2+: synthesis and experimental and theoretical study of its solvatochromism in the visible spectral region.