List of works - Giacomo Prampolini

Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.

scientific article

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

scientific article published on 3 December 2009

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations.

scientific article published on 19 August 2011

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution

scientific article published on 30 October 2020

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

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

scientific article published on 08 January 2020

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

Anomalous diffusion and cage effects in the isotropic phase of a liquid crystal

scientific article published on 13 June 2007

Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations.

scientific article

Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation

scientific article published on 29 June 2021

Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase

scientific article published on 01 July 2020

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

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

scientific article

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

Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.

scientific article

Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.

scientific article published in November 2004

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

Density functional theory study of the conformational space of phenyl benzoate, a common fragment in many mesogenic molecules

scientific article published on 01 July 2005

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

scientific article published on 15 August 2018

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT

scientific article published on 11 December 2018

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

scientific article published on 2 February 2017

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

scientific article published on 15 July 2013

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

scientific article published on 02 December 2010

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

scientific article published on 01 August 2010

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

scientific article published on 04 April 2022

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

scientific article published on 4 January 2018

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

scientific article published on 06 July 2020

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 Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

scientific article published on 24 November 2015

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

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 Coarse Grained Force-Fields Derived from ab Initio Calculations

scientific article published on 01 May 2006

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

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

scientific article published on 16 September 2009

Sequential Bending and Twisting around C-C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer

scientific article published on 06 December 2019

Short- and Long-Range Solvation Effects on the Transient UV-Vis Absorption Spectra of a Ru(II)-Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

scientific article published on 16 May 2019

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

Solvent-induced stereochemical behavior of a bile acid-based biphenyl phosphite: a computational study.

scientific article published in December 2009

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

scientific article published on August 2014

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 phenoxyl group-modulated interplay of cation-π and σ-type interactions in the alkali metal series

scientific article published on 23 November 2020

Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures

scientific article published on 03 November 2011

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol

scientific article published on 16 April 2018

List of works by Giacomo Prampolini

Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations.

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution

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

Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase

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.

Anomalous diffusion and cage effects in the isotropic phase of a liquid crystal

Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations.

Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation

Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase

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

Chemical Detail Force Fields for Mesogenic Molecules

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

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

Computational design, synthesis, and mechanochromic properties of new thiophene-based π-conjugated chromophores.

Computer simulation of solid and liquid benzene with an atomistic interaction potential derived from ab initio calculations.

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

DNA hybridization mechanism on silicon nanowires: A molecular dynamics approach

Density functional theory study of the conformational space of phenyl benzoate, a common fragment in many mesogenic molecules

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

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT

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

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

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

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

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

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

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 Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models.

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.

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 Coarse Grained Force-Fields Derived from ab Initio Calculations

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.

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

Sequential Bending and Twisting around C-C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer

Short- and Long-Range Solvation Effects on the Transient UV-Vis Absorption Spectra of a Ru(II)-Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

Simulating DNA hybridization on an amine-functionalized silicon substrate.

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

Solvent-induced stereochemical behavior of a bile acid-based biphenyl phosphite: a computational study.

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

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 phenoxyl group-modulated interplay of cation-π and σ-type interactions in the alkali metal series

Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol