IRIS
BARONE, VINCENZO
 Distribuzione geografica
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Continente #
Continente sconosciuto - Info sul continente non disponibili 32
AS - Asia 21
NA - Nord America 19
AF - Africa 4
SA - Sud America 3
EU - Europa 2
Totale 81
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Nazione #
US - Stati Uniti d'America 16
SG - Singapore 10
CN - Cina 9
SV - El Salvador 2
BR - Brasile 1
CG - Congo 1
EC - Ecuador 1
EG - Egitto 1
IT - Italia 1
MA - Marocco 1
PE - Perù 1
PK - Pakistan 1
RO - Romania 1
TN - Tunisia 1
TR - Turchia 1
TT - Trinidad e Tobago 1
Totale 49
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Città #
San Jose 8
New York 2
San Salvador 2
Baton Rouge 1
Bizerte 1
Brazzaville 1
Cairo 1
Chicago 1
Couva 1
Gastonia 1
Honolulu 1
Istanbul 1
Lahore 1
Marrakesh 1
Montecristi 1
Palermo 1
San Isidro 1
Santo André 1
Shreveport 1
South Lyon 1
Valu lui Traian 1
Totale 30
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Nome #
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional / continuum solvent model 5
Vibrational analysis beyond the harmonic regime from ab initio dynamics 5
A plane wave implementation of the polarizable continuum model 4
A computational protocol to probe the role of solvation effects on the reduction potential of azurine mutants 4
Structure and magnetic properties of glycine radical in solution at different pH values 4
A polarizable continuum approach for the study of heterogeneous dielectric environments 3
Toward an effective and reliable representation of solvent effects in the study of biochemical systems 3
Accurate density functional calculations of near-edge X-ray and optical absorption spectra of liquid water using nonperiodic boundary conditions: The role of self-interaction and long-range effects 3
Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions 3
Computation of protein pK's values by an integrated density functional theory/polarizable contimuum model approach 3
New computational strategies for the quantum mechanical study of biological systems in condesed phases 3
Improving performance of polarizable continuum model for study of large molecules in solution 3
Theoretical modeling of spectroscopic properties of molecules in solution: an effective integrated approach based on localized basis sets and non-periodic boundary conditions 3
Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values 3
Conformational behavior of macromolecules in solution by the polarizable continuum model in quantum mechanical and molecular mechanical frames. Homopolypeptides of alpha-aminoisobutyric acid as test cases 3
The ring opening reaction of cyclobutene radical cation: The effect of solvent on competing pathways 3
HYBRID DESCRIPTION OF SOLVENT EFFECTS IN AB INITIO CALCULATIONS 2
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach 2
Vibrational computations beyond the harmonic approximation: performances of the B3LYP functional for semirigid molecules 2
Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution 2
Finite elements molecular surfaces in continuum solvent models for large chemical systems 2
Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions 2
Un approccio computazionale integrato per la modellizzazione di sistemi molecolari complessi in soluzione 2
A QM/MM/MF molecular dynamics study of acrolein in aqueous solution: analysis of H-bonding and bulk effects on spectroscopic properties 2
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach 2
Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil 2
Understanding electron transfer across negatively-charged Aib oligo-peptides 1
Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids with nitric oxide in the presence of oxygen. Structural characterisation of nitration products and a theoretical mechanistic insight 1
Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells 1
A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution 1
Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study 1
Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study 1
Totale 81
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Categoria #
all - tutte 651
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 0
Totale 651
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2025/202679 0 0 0 0 42 0 5 0 4 22 6 0
2026/20272 2 0 0 0 0 0 0 0 0 0 0 0
Totale 81