Lista de obras - Ivo Cacelli - Dominio Público Uruguay

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.

artículo científico publicado en 2015

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

artículo científico publicado en 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.

artículo científico publicado en 2012

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

artículo científico publicado en 2015

Chemical Detail Force Fields for Mesogenic Molecules

artículo científico publicado en 2009

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2014

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

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

artículo científico publicado en 2009

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

artículo científico publicado en 2004

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

artículo científico publicado en 2009

Noncovalent Interactions in the Catechol Dimer.

artículo científico publicado en 2017

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

artículo científico publicado en 2002

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

artículo científico publicado en 2014

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

artículo científico publicado en 2010

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations

artículo científico publicado en 2007

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2009

Simulating DNA hybridization on an amine-functionalized silicon substrate.

artículo científico publicado en 2010

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 2018

Theoretical Study of the Photochemical Isomerization of Colchicine

artículo científico publicado en 2007

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

artículo científico publicado en 2005

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

artículo científico publicado en 2008

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

artículo científico publicado en 2004

Lista de obras de 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.