about
Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions.Modeling benzene with single-site potentials from ab initio calculations: a step toward hybrid models of complex molecules.Liquid crystal properties of the n-alkyl-cyanobiphenyl series from atomistic simulations with ab initio derived force fields.Chemical Detail Force Fields for Mesogenic Molecules.Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.Structure-Properties Relationships in Triplet Ground State Organic Diradicals: A Computational Study.Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study.Conformational Effects on the Magnetic Properties of an Organic Diradical: A Computational Study.Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control.Sensors for DNA detection: theoretical investigation of the conformational properties of immobilized single-strand DNA.Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.[(NH3)5Ru(1,2,4,5-tetrazine)]2+: synthesis and experimental and theoretical study of its solvatochromism in the visible spectral region.Simulating DNA hybridization on an amine-functionalized silicon substrate.Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy.Perturbative multireference configuration interaction (CI-MRPT2) calculations in a focused dynamical approach: a computational study of solvatochromism in pyrimidine.An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case study.Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.Interaction Energy Landscapes of Aromatic Heterocycles through a Reliable yet Affordable Computational Approach.BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches.Modified virtual orbitals for CI calculations of energy splitting in organic diradicals.Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals.Theoretical prediction of the Abraham hydrogen bond acidity and basicity factors from a reaction field method.Computational Screening of Weak Hydrogen Bond Networks: Predicting Stable Structures for Difluoromethane OligomersOligomers based on weak hydrogen bond networks: a rotational study of the tetramer of difluoromethaneResponse function study of CO photoionization: ab initio SCF and density functional resultsNoncovalent Interactions in the Catechol Dimer.O 1s --> sigma* resonance in O2: inadequacy of only two exchange-split componentsSinglet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approachParameterization and validation of an accurate force-field for the simulation of alkylamine functionalized silicon (111) surfacesComplementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensingDNA hybridization mechanism on silicon nanowires: A molecular dynamics approachAn Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic MagnetsGeometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation-Reconstruction ApproachParametrization and Validation of Intramolecular Force Fields Derived from DFT CalculationsTheoretical Study of the Photochemical Isomerization of ColchicineThe role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicalsDevelopment and Validation of Quantum Mechanically Derived Force-Fields: Thermodynamic, Structural, and Vibrational Properties of Aromatic Heterocycles
P50
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P50
description
onderzoeker
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researcher
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հետազոտող
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name
Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Cacelli I.
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Cacelli Ivo
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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Ivo Cacelli
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P106
P31
P496
0000-0001-9941-1800