CNR Institutional Research Information System

PRAMPOLINI, GIACOMO
 Distribuzione geografica
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Continente #
EU - Europa 114
AS - Asia 29
NA - Nord America 8
Totale 151
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Nazione #
IT - Italia 110
CN - Cina 17
SG - Singapore 12
US - Stati Uniti d'America 8
DE - Germania 2
FI - Finlandia 1
FR - Francia 1
Totale 151
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Città #
Pisa 25
Guangzhou 15
Singapore 9
Ashburn 5
Bologna 3
Council Bluffs 2
Livorno 2
Berlin 1
Florence 1
Helsinki 1
Jacksonville 1
Parma 1
Rome 1
Totale 67
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Nome #
Tautomeric contributions to the absorption spectrum of [2,2'-bipyridyl]-3,3'-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force-fields 17
Flexible Superlubricity Unveiled in Sidewinding Motion of Individual Polymeric Chains 12
Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields 11
Benchmarking Cation−π Interactions: Assessment of Density Functional Theory and Möller–Plesset Second-Order Perturbation Theory Calculations with Optimized Basis Sets (mp2mod) for Complexes of Benzene, Phenol, and Catechol with Na+, K+, Rb+, and Cs+ 11
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties 11
Explicit Modelling of Spectral Bandshapes by a Mixed Quantum-Classical Approach: Solvent Order and Temperature Effects in the Optical Spectra of Distyrylbenzene 10
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method to Compute Electronic Spectra of Flexible Molecules in the Condensed Phase 7
Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution 6
Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor 6
Non-adiabatic direct quantum dynamics using force fields: Toward solvation 6
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 5
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation 4
Noncovalent interactions in catechol/ammonium-rich adhesive motifs: Reassessing the role of cation-pi complexes? 4
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter 4
Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum-Classical Vibronic Approaches--Application to Coumarin C153 in Methanol 4
Solvent effects on catechol's binding affinity: investigating the role of the intra-molecular hydrogen bond through a computational multi-level approach 3
A Portrait of the Chromophore as a Young System—Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives 3
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors 3
The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane 3
Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations 3
The phenoxyl group-modulated interplay of cation–π and σ-type interactions in the alkali metal series 3
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 2
Sequential Bending and Twisting around C-C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer 2
Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex 2
Complexes of Alkaline and Ammonium Cations with Dopamine and Eumelanin Precursors: Dissecting the Role of Noncovalent Cation-pi and Cation-Lone Pair (sigma-Type) Interactions 2
Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach 2
Unraveling the contributions to the spectral shape of flexible dyes in solution: insights on the absorption spectrum of an oxyluciferin analogue 2
Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations 1
An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study 1
An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets 1
Ligh responsive polyolefins by post-reactor modification 1
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions 1
Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation 1
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach 1
Anomalous diffusion and cage effects in the isotropic phase of a liquid crystal 1
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 1
Torsional barriers and correlations between dihedrals in p-polyphenyls 1
Computer simulation of mesogens with ab initio interaction potentials - An application to oligophenyls 1
Chemical Detail Force Fields for Mesogenic Molecules 1
Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models 1
Simulating DNA Hybridization on an Amine Functionalized Silicon Substrate 1
Atomistic simulation of a nematogen using a force field derived from quantum chemical calculations 1
A General Treatment to Study Molecular Complexes Stabilized by Hydrogen-, Halogen-, and Carbon-Bond Networks: Experiment and Theory of (CH2F2)n...(H2O)m 1
Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study 1
Atomistic computer simulation and experimental study on the dynamics of the n-cyanobiphenyls mesogenic series 1
Totale 166
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Categoria #
all - tutte 1.611
article - articoli 1.589
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 13
Totale 3.213
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2023/2024111 0 0 0 0 0 0 0 0 4 0 27 80
2024/202555 38 14 3 0 0 0 0 0 0 0 0 0
Totale 166