Vincenzo Barone
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Most Influential Person Now
Italian chemist
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Chemistry
Vincenzo Barone's Degrees
- PhD Chemistry Consorzio ICoN
Why Is Vincenzo Barone Influential?
(Suggest an Edit or Addition)According to Wikipedia, Vincenzo Barone is an Italian chemist, active in the field of theoretical and computational chemistry. He became full professor of physical chemistry at the University of Naples in 1994, and professor of theoretical and computational chemistry at the Scuola Normale Superiore di Pisa in 2009.
Vincenzo Barone's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Toward reliable density functional methods without adjustable parameters: The PBE0 model (1999) (11700)
- Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model (1998) (6512)
- Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model (2003) (5741)
- Gaussian 09W, revision A. 02 (2009) (3323)
- Ab initio study of solvated molecules: A new implementation of the polarizable continuum model (1996) (2461)
- Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models (1998) (2434)
- New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution (2002) (1819)
- A new definition of cavities for the computation of solvation free energies by the polarizable continuum model (1997) (1724)
- Time-dependent density functional theory for molecules in liquid solutions (2001) (1611)
- Geometry optimization of molecular structures in solution by the polarizable continuum model (1998) (1214)
- Anharmonic vibrational properties by a fully automated second-order perturbative approach. (2005) (1210)
- Ab initio study of ionic solutions by a polarizable continuum dielectric model (1998) (1182)
- Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model. (2006) (1055)
- A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution. (2006) (612)
- Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases (2009) (591)
- Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model (1999) (540)
- Toward reliable adiabatic connection models free from adjustable parameters (1997) (528)
- Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study. (2008) (445)
- Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation. (2004) (431)
- Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution. (2007) (420)
- Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach. (2007) (393)
- Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems. (2009) (368)
- Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model (1998) (329)
- Solvent effect on vertical electronic transitions by the polarizable continuum model (2000) (325)
- Transverse polarisation of quarks in hadrons (2001) (304)
- Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives. (2006) (299)
- Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation. (2014) (297)
- High-Energy Particle Diffraction (2002) (289)
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies. (2012) (280)
- Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution. (2007) (274)
- General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects. (2013) (253)
- Polarizable dielectric model of solvation with inclusion of charge penetration effects (2001) (251)
- Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals. (2004) (240)
- Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies. (2010) (237)
- General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra (2010) (231)
- General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies. (2012) (209)
- Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals. (2008) (204)
- Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches (2000) (196)
- TOWARD CHEMICAL ACCURACY IN THE COMPUTATION OF NMR SHIELDINGS : THE PBE0 MODEL (1998) (196)
- Recent advances in density functional methods (1995) (195)
- Analytical second derivatives of the free energy in solution by polarizable continuum models (1998) (180)
- Computational strategies for spectroscopy : from small molecules to nano systems (2011) (179)
- Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations (1994) (176)
- Proton transfer in the ground and lowest excited states of malonaldehyde: A comparative density functional and post‐Hartree–Fock study (1996) (168)
- Density functional calculations of magnetic exchange interactions in polynuclear transition metal complexes (1997) (166)
- A TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution (2000) (157)
- Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules (2005) (155)
- Conformation of pleionomers of .alpha.-aminoisobutyric acid (1985) (155)
- On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling". (2009) (153)
- Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153. (2007) (147)
- Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution (1996) (146)
- Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study. (2002) (144)
- Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study. (2004) (144)
- PREDICTION OF THE PKA OF CARBOXYLIC ACIDS USING THE AB INITIO CONTINUUM-SOLVATION MODEL PCM-UAHF (1998) (143)
- A Theoretical Investigation of the Ground and Excited States of Selected Ru and Os Polypyridyl Molecular Dyes (2002) (135)
- Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (2003) (134)
- Separation between fast and slow polarizations in continuum solvation models (2000) (133)
- Structure, Magnetic Properties and Reactivities of Open-Shell Species From Density Functional and Self-Consistent Hybrid Methods (1995) (133)
- Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water. (2006) (133)
- Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution. (2008) (132)
- Integrated computational strategies for UV/vis spectra of large molecules in solution. (2007) (131)
- Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation. (2011) (131)
- Transverse-spin and transverse-momentum effects in high-energy processes (2010) (131)
- A direct procedure for the evaluation of solvent effects in MC-SCF calculations (1999) (127)
- On the Calculation and Modeling of Magnetic Exchange Interactions in Weakly Bonded Systems: The Case of the Ferromagnetic Copper(II) &mgr;(2)-Azido Bridged Complexes. (1999) (127)
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments. (2012) (126)
- An accurate density functional method for the study of magnetic properties: the PBE0 model (1999) (126)
- Conformational behavior of gaseous glycine by a density functional approach (1995) (124)
- A fully automated implementation of VPT2 Infrared intensities (2010) (123)
- Mechanistic insights into cobalt( II / III )-catalyzed C – H oxidation: a combined theoretical and experimental study † (2015) (120)
- Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes (2004) (118)
- Density functional study of oxygen vacancies at the SnO 2 surface and subsurface sites (2008) (116)
- Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy. (2019) (116)
- Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones (2005) (114)
- Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model (2002) (112)
- Gas-phase formation of the prebiotic molecule formamide: insights from new quantum computations (2015) (110)
- Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route (2000) (109)
- Inclusion of Hartree-Fock exchange in density functional methods. Hyperfine structure of second row atoms and hydrides (1994) (109)
- Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations. (2010) (109)
- Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers. (2015) (108)
- Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. (2008) (107)
- Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian. (2012) (106)
- Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model. (2011) (103)
- Achieving linear-scaling computational cost for the polarizable continuum model of solvation (2004) (101)
- Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil. (2011) (101)
- Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine. (2013) (101)
- Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field. (2013) (97)
- Accurate excitation energies from time-dependent density functional theory: assessing the PBE0 model for organic free radicals (1999) (97)
- Toward anharmonic computations of vibrational spectra for large molecular systems (2012) (97)
- Accurate and feasible computations of structural and magnetic properties of large free radicals : The PBE0/N07D model (2008) (97)
- Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (2007) (96)
- Excited states decay of the A-T DNA: A PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)(2).(1-methyl-thymine)(2) stacked tetramer. (2009) (95)
- Structural versatility of peptides from Cα,α‐dialkylated glycines. I. A conformational energy computation and x‐ray diffraction study of homo‐peptides from Cα,α‐diethylglycine (1988) (95)
- Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: effect of protonation of histidine residues. (2004) (95)
- Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity. (2015) (94)
- Time-Dependent Density Functional Tight Binding: New Formulation and Benchmark of Excited States. (2011) (94)
- Short-lived quinonoid species from 5,6-dihydroxyindole dimers en route to eumelanin polymers: integrated chemical, pulse radiolytic, and quantum mechanical investigation. (2006) (91)
- Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan (2004) (89)
- Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil (2004) (89)
- Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo. (2001) (89)
- A new global analysis of deep inelastic scattering data (1999) (88)
- Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach. (2005) (87)
- Recent Advances in Density Functional Methods Part III (2002) (87)
- Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach. (2011) (83)
- TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes. (2015) (83)
- Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]. (2006) (82)
- Conformational characterization of lanthanide(III)-DOTA complexes by ab initio investigation in vacuo and in aqueous solution. (2002) (81)
- Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions. (2002) (79)
- Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution (2012) (79)
- The virtual multifrequency spectrometer: a new paradigm for spectroscopy (2016) (79)
- The Genealogical Tree of Ethanol: Gas-phase Formation of Glycolaldehyde, Acetic Acid, and Formic Acid (2017) (78)
- A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations. (2008) (77)
- Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool (2015) (77)
- Analysis of models for the Ziegler-Natta stereospecific polymerization on the basis of non-bonded interactions at the catalytic site—I. The Cossee model (1979) (76)
- Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides. (2011) (76)
- Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules. (2015) (75)
- Conformational behavior of α,α‐dialkylated peptides (1985) (74)
- Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data. (2013) (74)
- Density Functional Study of Intrinsic and Environmental Effects in the Tautomeric Equilibrium of 2-Pyridone (1995) (73)
- Proton transfer in model hydrogen-bonded systems by a density functional approach (1994) (73)
- Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases (1998) (72)
- Effective Time-Independent Calculations of Vibrational Resonance Raman Spectra of Isolated and Solvated Molecules Including Duschinsky and Herzberg-Teller Effects. (2011) (72)
- Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems (2015) (72)
- Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds. (2013) (72)
- CHARACTERIZATION OF THE POTENTIAL ENERGY SURFACE OF THE HO2 MOLECULAR SYSTEM BY A DENSITY FUNCTIONAL APPROACH (1994) (72)
- A theoretical investigation of valence and Rydberg electronic states of acrolein. (2003) (71)
- Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue. (2014) (71)
- Vibronically resolved electronic circular dichroism spectra of (R)-(+)-3-methylcyclopentanone: a theoretical study. (2008) (69)
- Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers. (2014) (69)
- Structural versatility of peptides from Cα,α‐dialkylated glycines. II. An IR absorption and 1H‐nmr study of homo‐oligopeptides from Cα,α‐diethylglycine (1988) (68)
- Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion. (2007) (68)
- The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story? (2013) (68)
- Implementation and validation of the Lacks‐Gordon exchange functional in conventional density functional and adiabatic connection methods (1998) (68)
- Glycine conformers: a never-ending story? (2013) (67)
- THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES (1994) (67)
- The Boer-Mulders effect in unpolarized SIDIS: An Analysis of the COMPASS and HERMES data on the cos 2 phi asymmetry (2009) (67)
- Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules. (2015) (67)
- Performances of different density functionals in the computation of vibrational spectra beyond the harmonic approximation (2004) (67)
- Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design. (2015) (67)
- Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals (1995) (67)
- Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment. (2013) (66)
- Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route. (2015) (66)
- Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors. (2009) (66)
- CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study. (2015) (66)
- Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. (2012) (66)
- Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory (2004) (66)
- Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach. (2013) (66)
- Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms (1994) (65)
- The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states (2008) (65)
- Accurate static polarizabilities by density functional theory: assessment of the PBE0 model (1999) (65)
- A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects. (2014) (64)
- Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational-microwave investigation of 2-thiouracil as a case study. (2013) (64)
- FOLDED AND EXTENDED STRUCTURES OF HOMOOLIGOPEPTIDES FROM α,α‐DIALKYLATED GLYCINES. A CONFORMATIONAL ENERGY COMPUTATION AND X‐RAY DIFFRACTION STUDY (1985) (63)
- Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems (2011) (63)
- An improved iterative solution to solve the electrostatic problem in the polarizable continuum model (2001) (62)
- Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization. (2010) (62)
- The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study. (2009) (61)
- Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values (1998) (61)
- Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study. (2010) (61)
- Environmental effects in computational spectroscopy: accuracy and interpretation. (2010) (60)
- Computational Approach to the Study of the Lineshape of Absorption and Electronic Circular Dichroism Spectra (2010) (60)
- Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water. (2006) (59)
- Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals: A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides (2002) (59)
- Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases. (2015) (59)
- Transverse Spin Physics (2003) (58)
- Toward an integrated computational approach to CW-ESR spectra of free radicals. (2006) (58)
- Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach. (2006) (57)
- Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical. (2010) (56)
- Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane. (2014) (56)
- Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution (1997) (55)
- A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties. (2006) (55)
- Quantum dynamics of the ultrafast pi pi*/n pi* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile. (2009) (55)
- Solvent effects on electron-driven proton-transfer processes: adenine-thymine base pairs. (2012) (55)
- The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system. (2009) (54)
- Thiazolidin-4-one formation. Mechanistic and synthetic aspects of the reaction of imines and mercaptoacetic acid under microwave and conventional heating. (2004) (53)
- Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data (2016) (53)
- Effect of different shielding groups on the polyelectrolyte behavior of polyamines (1983) (53)
- Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry. (2018) (52)
- Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties. (2011) (52)
- Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides. (2002) (52)
- Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene. (2013) (52)
- General formulation of vibronic spectroscopy in internal coordinates. (2016) (52)
- Extension of Computational Chemistry to the Study of Lanthanide(III) Ions in Aqueous Solution: Implementation and Validation of a Continuum Solvent Approach (2000) (51)
- Can TD‐DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (2008) (51)
- Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case. (2009) (51)
- Accurate steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method. (2007) (51)
- Unraveling the role of entropy in tuning unimolecular vs. bimolecular reaction rates: The case of olefin polymerization catalyzed by transition metals (2018) (50)
- Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach (2007) (50)
- Steric control in Ziegler-Natta catalysts: An analysis of nonbonded interactions at model catalytic sites (1982) (50)
- Macroinorganics. 7. Property structure relationships for polymeric bases whose monomeric units behave independently toward protonation (1981) (49)
- Abinitio study of the vibrational dependence of hyperfine coupling constants in the methyl, silyl, and formaldehyde anion radicals (1980) (49)
- Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions (2006) (49)
- Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (2004) (49)
- On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation. (2010) (49)
- General trends in the molecular physics of azabiphenyls (1983) (48)
- Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution (2000) (48)
- Quantum mechanical study of the conformational behavior of proline and 4R‐hydroxyproline dipeptide analogues in vacuum and in aqueous solution (2002) (48)
- From Classical Density Functionals to Adiabatic Connection Methods. the State of the Art. (2000) (48)
- A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects. (2014) (48)
- Periodic DFT modeling of bulk and surface properties of MgCl2. (2009) (47)
- Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study. (2004) (47)
- Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach. (2011) (47)
- FIRST-ROW TRANSITION-METAL HYDRIDES : A CHALLENGING PLAYGROUND FOR NEW THEORETICAL APPROACHES (1997) (47)
- From concepts to algorithms for the treatment of large amplitude internal motions and unimolecular reactions (1995) (47)
- Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase. (2012) (47)
- Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study (1996) (47)
- A mean field approach for molecular simulations of fluid systems. (2005) (47)
- Radical cations of DNA bases: some insights on structure and fragmentation patterns by density functional methods (2000) (46)
- Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals (2009) (46)
- Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions. (2018) (46)
- State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study. (2016) (46)
- Role of Host–Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation (2012) (46)
- Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model. (2012) (46)
- Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone. (2009) (46)
- Antitumor agents. 2. Synthesis, structure-activity relationships, and biological evaluation of substituted 5H-pyridophenoxazin-5-ones with potent antiproliferative activity. (2002) (46)
- Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study. (2008) (46)
- A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications. (2013) (46)
- Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Organic Molecular Magnets: Bis(imino)nitroxide (1997) (45)
- Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative. (2014) (45)
- Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach. (2015) (45)
- Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach. (2007) (45)
- Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model. (2013) (45)
- Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case (2012) (44)
- Analysis of models for the ziegler-natta stereospecific polymerization on the basis of non-bonded interactions at the catalytic site—II: Edges, steps and reliefs on the surface of layered modifications of TiCl3 (1980) (44)
- Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study. (2008) (44)
- From concepts to algorithms for the characterization of reaction mechanisms. H2CS as a case study (1994) (44)
- Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO. (2008) (44)
- Coriolis couplings in variational computations of vibrational spectra beyond the harmonic approximation: implementation and validation (2004) (44)
- Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: reaction field, cavity field and nonequilibrium effects. (2011) (44)
- Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects (1998) (43)
- Accessing transversity via J/ψ production in polarized p↑p̄↑ interactions (2004) (43)
- The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations (2008) (43)
- Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions. (2008) (43)
- A Systematic phenomenological study of the cos 2 phi asymmetry in unpolarized semi-inclusive DIS (2008) (43)
- General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution. (2015) (43)
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- Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires. (2008) (41)
- Structural Effects on the Electronic Absorption Properties of 5,6‐Dihydroxyindole Oligomers: The Potential of an Integrated Experimental and DFT Approach to Model Eumelanin Optical Properties † (2008) (41)
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- 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. (2008) (39)
- Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution. (2005) (39)
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- Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100). (2011) (36)
- Validation of self-consistent hybrid approaches for the study of transition metal complexes. NiCO and CuCO as case studies (1995) (36)
- Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae. (2008) (36)
- Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond. (2018) (36)
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- Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective. (2016) (36)
- An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane. (2013) (36)
- The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions (2001) (36)
- CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS (2015) (35)
- Effect of the π Bridge and Acceptor on Intramolecular Charge Transfer in Push-Pull Cationic Chromophores: An Ultrafast Spectroscopic and TD-DFT Computational Study. (2015) (35)
- Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells. (2006) (35)
- Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+ (1998) (34)
- Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study. (2017) (34)
- Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations. (2015) (34)
- Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations. (2006) (34)
- Catalytic and bulk solvent effects on proton transfer: Formamide as a case study (1997) (34)
- Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases. (2016) (34)
- Excited states behavior of nucleobases in solution: insights from computational studies. (2015) (34)
- Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects. (2019) (34)
- Structural versatility of peptides containing Cα,α-dialkylated glycines. An X-ray diffraction study of six 1-aminocyclopropane-1-carboxylic acid rich peptides☆ (1989) (34)
- Stability and structure of formamide and urea dimers in aqueous solution. A theoretical study (1989) (34)
- Computational molecular spectroscopy (2021) (34)
- Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations. (2011) (34)
- Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials. (2010) (34)
- Hydrodynamic modeling of diffusion tensor properties of flexible molecules (2009) (33)
- On the dissociation of N6 into 3 N2 molecules (2000) (33)
- Conformational behavior of α,α‐dialkylated peptides: Ab initio and empirical results for cyclopropylglycine (1988) (33)
- Molecular structure and spectroscopic signatures of acrolein: theory meets experiment. (2014) (33)
- Role of surface oxygen vacancies in photoluminescence of tin dioxide nanobelts (2009) (33)
- Presence of two emissive minima in the lowest excited state of a push-pull cationic dye unequivocally proved by femtosecond up-conversion spectroscopy and vibronic quantum-mechanical computations. (2015) (33)
- Free radical coupling of o-semiquinones uncovered. (2013) (33)
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- Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics. (2006) (33)
- Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations (1998) (33)
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- On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: the anisole-ammonia 1:1 complex. (2007) (32)
- Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches (2004) (32)
- Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer. (2008) (32)
- PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (2009) (32)
- Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases. (2010) (32)
- Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches. (2017) (32)
- Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations. (2011) (32)
- Density Functional Study of Diborane, Dialane, and Digallane (1994) (32)
- Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol. (2014) (32)
- VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra (2017) (32)
- Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path. (2012) (32)
- Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations. (2013) (31)
- New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra. (2014) (31)
- 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. (2007) (31)
- Ab initio prediction of the emission color in phosphorescent iridium(III) complexes for OLEDs. (2008) (31)
- Relative ordering and spacing of n and .pi. levels in isomeric bipyrimidines. A theoretical and gas-phase UV photoelectron spectroscopic study (1982) (30)
- Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO case. (2008) (30)
- Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case. (2010) (30)
- Unraveling solvent-driven equilibria between alpha- and 3(10)-helices through an integrated spin labeling and computational approach. (2007) (30)
- Isotopomeric conformational changes in the anisole-water complex: new insights from HR-UV spectroscopy and theoretical studies. (2007) (29)
- Micellar aggregation of sulfonate surfactants studied by electron paramagnetic resonance of a cationic nitroxide: an experimental and computational approach (2002) (29)
- Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals (2020) (29)
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- Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach (2016) (29)
- Halogen bonds between 2,2,6,6-tetramethylpiperidine-N-oxyl radical and CxHyFzI species: DFT calculations of physicochemical properties and comparison with hydrogen bonded adducts. (2007) (29)
- Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies (2000) (29)
- An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets. (2011) (29)
- Benzothiopyranoindole-based antiproliferative agents: synthesis, cytotoxicity, nucleic acids interaction, and topoisomerases inhibition properties. (2009) (29)
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- Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical. (2013) (28)
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- Comparison of convetional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study (1996) (28)
- Steric control in the first step of the isospecific Ziegler-Natta polymerization of propene (1982) (28)
- TOWARDS LINEAR SCALING IN CONTINUUM SOLVENT MODELS. A NEW ITERATIVE PROCEDURE FOR ENERGIES AND GEOMETRY OPTIMIZATIONS (1998) (28)
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- Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes. (2015) (28)
- Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods (2013) (27)
- Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions. (2002) (27)
- 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. (2011) (27)
- Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality (2018) (27)
- Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection (2018) (27)
- Understanding electron transfer across negatively-charged Aib oligopeptides. (2005) (27)
- Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model (2003) (27)
- Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region. (2011) (27)
- Quantum Mechanical Conformational Analysis of β-Alanine Zwitterion in Aqueous Solution (2000) (26)
- Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies. (2016) (26)
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- Experimental and theoretical approach to the electronic structure and the molecular conformation of azabiphenyls. Assymetric bipyridines (1985) (26)
- Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes: A Density Functional Study Including Solvent Effects (1998) (26)
- Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods. (2016) (26)
- Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes. (2014) (26)
- Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. (2002) (26)
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- Ultrasound-induced transformation of fluorescent organic nanoparticles from a molecular rotor into rhomboidal nanocrystals with enhanced emission. (2014) (26)
- Development and validation of an integrated computational approach for the modeling of cw-ESR spectra of free radicals in solution: p-(methylthio)phenyl nitronylnitroxide in toluene as a case study. (2006) (26)
- Combining the Fluctuating Charge Method, Non-Periodic Boundary Conditions and Meta-Dynamics: Aqua Ions as case studies. (2014) (26)
- Azimuthal asymmetries in unpolarized Drell-Yan processes and the Boer-Mulders distributions of antiquarks (2010) (25)
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- The proton affinity and gas-phase basicity of sulfur dioxide. (2011) (25)
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- Development and Validation of Effective Computational Strategies for the Study of Metal Nitroxide Complexes (1999) (25)
- Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite. (2008) (25)
- Performance of ab initio and DFT PCM methods in calculating vibrational spectra in solution: Formaldehyde in acetonitrile as a test case (2005) (25)
- Chapter 2 - Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes (2010) (25)
- Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges. (2009) (25)
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- Electron transfer in the [Pt(NH3)4]2+ [W(CN)8]3- donor-acceptor system. The environment effect: a time-dependent density functional study. (2001) (24)
- The effects of ferulic acid on β-amyloid fibrillar structures investigated through experimental and computational techniques. (2013) (24)
- Oxygen adsorption on β-quartz model surfaces: some insights from density functional theory calculations and semiclassical time-dependent dynamics. (2012) (24)
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- Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer. (2010) (24)
- Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects (1999) (23)
- Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems (2007) (23)
- Performance of a new hybrid Hartree–Fock/Kohn–Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts (1999) (23)
- Study of prototypical Diels-Alder reactions by a hybrid density functional/Hartree-Fock approach (1996) (23)
- PROTON-TRANSFER IN SMALL MODEL SYSTEMS - A DENSITY-FUNCTIONAL STUDY (1995) (23)
- Effective generation of molecular cavities in polarizable continuum model by DefPol procedure (1999) (23)
- Density functional theory: An effective theoretical tool for the study of σ radicals (1994) (23)
- Ab initio modeling of CW-ESR spectra of the double spin labeled peptide Fmoc-(Aib-Aib-TOAC)2-Aib-OMe in acetonitrile. (2007) (23)
- Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations. (2016) (23)
- Toward a reliable computational support to the spectroscopic characterization of excited state intramolecular proton transfer: [2,2′-bipyridine]-3,3′-diol as a test case (2003) (23)
- Chemical, pulse radiolysis and density functional studies of a new, labile 5,6-indolequinone and its semiquinone. (2007) (23)
- A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule. (2014) (23)
- Extracting the transversity distributions from single-hadron and dihadron production (2014) (23)
- Ab-initio mechanistic studies of radical reactions. Directive effects in the addition of methyl radical to unsymmetrical fluoroethenes (1986) (23)
- A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a. (2014) (23)
- Magnetic properties of nitroxide spin probes: reliable account of molecular motions and nonspecific solvent effects by time-dependent and time-independent approaches. (2010) (23)
- Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine. (2013) (22)
- Solvent effects on an SN2 reaction profile (1998) (22)
- A theoretical investigation of potential energy surfaces governing the photochemical tautomerization of 2-pyridone (1994) (22)
- Chemistry of nitrated lipids: remarkable instability of 9-nitrolinoleic acid in neutral aqueous medium and a novel nitronitrate ester product by concurrent autoxidation/nitric oxide-release pathways. (2008) (22)
- Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (2014) (22)
- Unraveling the interplay of different contributions to the stability of the quinhydrone dimer (2014) (22)
- Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations (2010) (22)
- First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical (2009) (22)
- On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane - tert-butyl alcohol cluster. (2017) (22)
- Simulation of electron spin resonance spectroscopy in diverse environments: An integrated approach (2009) (22)
- Vibrationally-resolved electronic spectra in G AUSSIAN 09 (2009) (21)
- An ultrafast spectroscopic and quantum mechanical investigation of multiple emissions in push-pull pyridinium derivatives bearing different electron donors. (2015) (21)
- Acid-base strength and acidochromism of some dimethylamino-azinium iodides. An integrated experimental and theoretical study. (2015) (21)
- SIDIS in the target fragmentation region: Polarized and transverse momentum dependent fracture functions (2011) (21)
- Conformational behaviour of phenylpyrimidines. a quantum mechanical study (1985) (21)
- Cyclic structural motifs in 5,6-dihydroxyindole polymerization uncovered: biomimetic modular buildup of a unique five-membered macrocycle. (2010) (21)
- Quantum mechanical prediction of the magnetic titration curve of a nitroxide `spin probe' (2001) (21)
- Magnetic interactions in phenyl-bridged nitroxide diradicals: conformational effects by multireference and broken symmetry DFT approaches. (2009) (21)
- Colourless p-phenylene-spaced bis-azoles for luminescent concentrators (2016) (21)
- Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals. (2008) (20)
- Computational Chemistry Meets Experiments for Explaining the Behavior of Bibenzyl: A Thermochemical and Spectroscopic (Infrared, Raman, and NMR) Investigation. (2014) (20)
- A THEORETICAL-STUDY OF PROTON-TRANSFER IN [2,2'-BIPYRIDYL]-3,3'-DIOL (1995) (20)
- A theoretical study of distortions induced by finite size in regular clusters (1977) (20)
- Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study (2000) (20)
- 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 insight (1999) (20)
- Validation of Hybrid Density Functional/Hartree−Fock Approaches for the Study of Homogeneous Catalysis (1996) (20)
- Optimization of highly excited matrix product states with an application to vibrational spectroscopy. (2018) (20)
- Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (2002) (20)
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- The challenging playground of astrochemistry: an integrated rotational spectroscopy - quantum chemistry strategy. (2020) (20)
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- An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features. (2018) (19)
- The electronic structure of the lutein triplet state in plant light-harvesting complex II. (2012) (19)
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- Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol (2018) (19)
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- Tuning of structural and magnetic properties of nitronyl nitroxides by the environment. A combined experimental and computational study (1999) (19)
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- Formation of Phosphorus Monoxide (PO) in the Interstellar Medium: Insights from Quantum-chemical and Kinetic Calculations (2021) (12)
- Connection between distribution and fragmentation functions (2000) (12)
- Structural versatility of peptides from Cα,α-disubstituted glycines. Preferred conformation of the Cα,α-dibenzylglycine residue (1990) (12)
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- Exploring the Maze of C2N2H5 Radicals and Their Fragments in the Interstellar Medium with the Help of Quantum-Chemical Computations (2020) (11)
- The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study (2020) (11)
- THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND OF THE MERCURY-CARBON BONDING OF METHYLMERCURY(II) COMPOUNDS (1995) (11)
- Double transverse-spin asymmetries in Drell–Yan processes with antiprotons (2005) (11)
- Elastic rods in life- and material-sciences: A general integrable model (2009) (11)
- The Quest for a Plausible Formation Route of Formyl Cyanide in the Interstellar Medium: a State-of-the-art Quantum-chemical and Kinetic Approach (2020) (11)
- π-Electron manipulation of the 5,6-dihydroxyindole/quinone system by 3-alkynylation: mild acid-mediated entry to (cross)-conjugated scaffolds and paradigms for medium-tunable chromophores. (2011) (11)
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- Precursors of the RNA World in Space: Detection of (Z)-1,2-ethenediol in the Interstellar Medium, a Key Intermediate in Sugar Formation (2022) (10)
- Solid State Photochemistry of Hydroxylated Naphthalenes on Minerals: Probing Polycyclic Aromatic Hydrocarbon Transformation Pathways under Astrochemically-Relevant Conditions (2018) (10)
- Structures, hyperfine parameters, and inversion barriers of cyclopropyl and oxiranyl radicals (1996) (10)
- Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways (1999) (10)
- Theory meets experiment for elucidating the structure and stability of non-covalent complexes: water-amine interaction as a proof of concept. (2020) (10)
- A quantum mechanical study of TiCl3 alpha, beta and gamma crystal phases: geometry, electronic structure and magnetism. (2009) (10)
- Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation (2020) (10)
- A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (2005) (10)
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- Vapochromic Behaviour of Polycarbonate Films Doped with a Luminescent Molecular Rotor. (2016) (9)
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- Thermodynamics of protonation of tetramines with different degrees of N-methylation (1981) (9)
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- Absorption spectra of natural pigments as sensitizers in solar cells by TD-DFT and MRPT2: protonated cyanidin. (2012) (9)
- Methanimine as a Key Precursor of Imines in the Interstellar Medium: The Case of Propargylimine (2020) (9)
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- New atomistic model of pyrrole with improved liquid state properties and structure (2018) (9)
- 1,2-Disubstituted Planar Chiral Ferrocene Derivatives from Sulfonamide-Directed ortho-Lithiation: Synthesis, Absolute Configuration, and Chiroptical Properties (2021) (9)
- A "twist" on the interpretation of the multifluorescence patterns of DASPMI. (2015) (9)
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- Unravelling electronic and structural requisites of triplet–triplet energy transfer by advanced electron paramagnetic resonance and density functional theory (2013) (9)
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- Quark dynamics and spin structure in the chiral chromodielectric model (1994) (9)
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- Phenomenology of Hard Diffraction (2002) (0)
- Computational Tools for Structure, Spectroscopy and Thermochemistry (2014) (0)
- Acceptor Ability and Donor Strength of Biphenyl‐Like α‐Diimine Ligands. A Theoretical and Gas‐Phase UV Photoelectron Spectroscopic Study. (1992) (0)
- Definition and Validation of a Method for Identifying Road Surface Anomalies on Streets by Measuring Noise and Vibration (2021) (0)
- TOWARD COMPUTATIONAL SPECTROSCOPY STUDIES FOR LARGE MOLECULAR SYSTEMS (2013) (0)
- The transverse-spin structure of the proton (2003) (0)
- GEOMETRICAL RELAXATION OF MODEL METALLIC CLUSTERS (1977) (0)
- DFT description of the magnetic properties and electron transfer in dinuclear di-m-oxo bridged manganese complexes (2002) (0)
- Phenomenology of transverse-spin and transverse-momentum effects in hard processes (2011) (0)
- L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β2-Adrenergic Receptor (2022) (0)
- Analysis of L-DOPA and Droxidopa Binding to Human Beta 2-Adrenergic Receptor (2021) (0)
- Chemistry of Ethanediyl S,S-Acetals. Part 6. An Example of Vicarious Nucleophilic Substitution of Hydrogen in 1,4-Benzodithians. (1994) (0)
- The Relativistic S -Matrix (2002) (0)
- The 60th Birthday of Nino Russo (2008) (0)
- AB INITIO STUDY OF THE VIBRATIONAL DEPENDENCE OF HYPERFINE COUPLING CONSTANTS IN THE METHYL, SILYL, AND FORMALDEHYDE ANION RADICALS (1980) (0)
- The transverse polarization distribution $h_1(x,Q^2)$ (1996) (0)
- Anharmonic IR Spectra of Biomolecules: Nucleobases and Their Oligomers (2014) (0)
- Interpretability Meets Accuracy in Computational Spectroscopy: The Virtual Multifrequency Spectrometer (2019) (0)
- Retraction noteRetracted: “Flavor asymmetry of the polarized light sea: models vs. data”: [Phys. Lett. B 572 (2003) 32] (2004) (0)
- Magnetic Resonance, Index Compression Maps and the Holstein-Primakoff Bosons: Polynomially Scaling Exact Diagonalization of Static Isotropic Multispin Hamiltonians (2018) (0)
- SIMULATION OF HIGH RESOLUTION VIBRATIONAL AND ELECTRONIC SPECTRA WITH A MULTIFREQUENCY VIRTUAL SPECTROMETER (2013) (0)
- PROTEUS: an immersive tool for exploring the world of cultural heritage across space and time scales (2022) (0)
- On the dissociation of N into 3 N molecules (2000) (0)
- Chemistry of Ethandiyl S,S-Acetals. Part 13. Aromatic Ring Bromination in 1,4-Benzothiazines, 1,4-Benzoxathianes and 1,4-Benzodithianes: The Occurrence of Vicarious Nucleophilic Substitution of Hydrogen and Electrophilic Aromatic Substitution Mechanisms. (1997) (0)
- New Strategies for Computational Rotational Spectroscopy (2016) (0)
- Status and perspectives of a virtual multifrequency spectrometer for ESR (2016) (0)
- The QCD evolution of transversity (2003) (0)
- Ab initio Mechanistic Studies of Radical Reactions. Directive Effects in the Addition of Methyl Radical to Unsymmetrical Fluoroethenes (1987) (0)
- Thermodynamic studies on the protonation and complex formation of new tertiary animo polymers in aqueous solution (1980) (0)
- Hard Diffraction in QCD (2002) (0)
- ERICH ROBERT PAUL, The Milky Way Galaxy and Statistical Cosmology, 1890-1924, Cambridge, Cambridge University Press, 1994, 262 pp. (1995) (0)
- PREBIOTIC MOLECULES IN INTERSTELLAR SPACE: ROTATIONAL SPECTROSCOPY OF CYANOMETHANIMINE AND ETHANIMINE (2018) (0)
- TRANSVERSITY: AN UPDATE (2003) (0)
- Spin density and magnetic properties of organic free radicals (2008) (0)
- Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization (2022) (0)
- IDEAS: in silicio developments for enhanced applications to spectroscopy (2010) (0)
- Vibrational Modulation Effects on EPR Spectra (1996) (0)
- Preferred conformation of peptides from C alpha,alpha- symmetrically disubstituted glycines: aromatic residues. (1991) (0)
- JED Z. BUCHWALD, The creation of scientific effects: Heinrich Hertz and electric waves, Chicago and London, The University of Chicago Press, 1994, 482 pp., 85 ill. (1996) (0)
- Autobiography of Vincenzo Barone. (2022) (0)
- BOND ORBITAL MODELS. PART 1. ATOMIC CHARGES FROM A FULLY LOCALIZED SCF METHOD (1980) (0)
- Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study (2022) (0)
- Supporting Information to : Computing the inhomogenous broadening of electronic transitions in solution : a first-principle quantum mechanical approach . July 28 , 2011 (2011) (0)
- Vibrational Computation Beyond the Harmonic Approximation: An Effective Tool for the Investigation of Large Semi-Rigid Molecular Systems (2019) (0)
- Conformational Features of Alternating L, D Peptides (1983) (0)
- Preface to XXV ChiTEI issue - Preface (2000) (0)
- Synthesis and optical properties of new imidazole-based fluorophores with high quantum yields (2013) (0)
- Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor (2022) (0)
- Cover Feature: Looking for the Elusive Imine Tautomer of Creatinine: Different States of Aggregation Studied by Quantum Chemistry and Molecular Spectroscopy (ChemPlusChem 10/2021) (2021) (0)
- Tribute to Jacopo Tomasi. (2015) (0)
- Toward Accurate Formation Routes of Complex Organic Molecules in the Interstellar Medium: The Paradigmatic Cases of Acrylonitrile and Cyanomethanimine (2022) (0)
- Spin and total angular momentum of the glue (1999) (0)
- Hyperbolic Geometry and Landau Quantization (1993) (0)
- Transversity in inclusive hadroproduction (2003) (0)
- Time Reversal Invariance and the Transverse Spin Structure of Hadrons (2002) (0)
- Structural versatility of peptides from C.alpha.,.alpha.-dialkylated glycines. A conformational energy computation and x-ray diffraction study of homopeptides from 1-aminocyclohexane-1-carboxylic acid [Erratum to document cited in CA109(7)55221x] (1989) (0)
- Accurate Vibrational Spectra and Magnetic Properties of Organic Free Radicals in The Gas Phase and in Solution (2019) (0)
- Order parameters of alpha,omega-diphenylpolyenes in a nematic liquid crystal from an integrated computational and 13C NMR spectroscopic approach. (2006) (0)
- Spin and transverse momentum dependent Fracture Function in SIDIS (2013) (0)
- Electron Transfer to and Conformational Preferences of Aib Oligo-Peptides (2004) (0)
- JAMES T. CUSHING, Quantum mechanics: historical contingency and the Copenhagen hegemony, Chicago and London, The University of Chicago Press, 1994, 317 pp. (1997) (0)
- Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters : Theory , Experiment , and Applications ” (2015) (0)
- EXTRACTING THE STRANGE DENSITY FROM xF (1995) (0)
- Transversity in Drell–Yan production (2003) (0)
- Conformational Behavior of Aromatic Systems. Part 10. Isomeric Phenyl-Pyrroles (1987) (0)
- Model Clusters and Electronic Characteristics of Deep‐Level Impurities in Silicon (1988) (0)
- Conformational Behaviour of Isomeric Bithienyls. An ab initio Study. (1986) (0)
- A Diabatic Electronic State System to Describe the Internal Conversion of Azulene (2017) (0)
- PhysChem: A New Physical Chemistry Journal (2020) (0)
- Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model (2013) (0)
- Electrostatic effects on cluster simulation of ionic crystals and surfaces (2008) (0)
- Adsorption of H2O and H2S on the (100) Surface of Silicon. A Theoretical Study (1987) (0)
- The Charm-Strange Contribution to Charged-Current DIS Structure Functions (1996) (0)
- Interaction of Atomic Hydrogen with the (111) and (100) Surfaces of Diamond-Like Crystals (1989) (0)
- Gas phase basicity and proton affinity of Vitamin C (2016) (0)
- Melanin-Inspired Organic Electronics: Electroluminescence in Asymmetric Triazatruxenes. (2015) (0)
- A combination of a hybrid QM/MM method for large molecules with the continuum solvation method. (1997) (0)
- NON-COVALENT INTERACTIONS AND INTERNAL DYNAMICS IN PYRIDINE-AMMONIA: A COMBINED QUANTUM-CHEMICAL AND MICROWAVE SPECTROSCOPY STUDY (2017) (0)
- Structure of the Ammonia‐Boryl Radical (BH2NH3), an Inorganic Analogue of the Ethyl Radical. A Non Empirical Study (1987) (0)
- Combined X-ray absorption spectroscopy and Molecular Dynamics study of the Hg2+ aqua ion (2007) (0)
- The g2 structure function in QCD (2003) (0)
- Toward the Detection of Cyanoketene in the Interstellar Medium: New Hints from Quantum Chemistry and Rotational Spectroscopy (2023) (0)
- Polarised deeply-inelastic scattering (2003) (0)
- Theory meets experiment in gas-phase spectroscopy: the VMS bridge (2019) (0)
- Longitudinal and Transverse Nuclear Shadowing 1 (1996) (0)
- Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory (2006) (0)
- STRUCTURAL VERSATILITY OF PEPTIDES FROM Cɑ , ɑ-DIALKYLATED GLYCINES: Acc5 - AND Acc6-CONTAINING PEPTIDES (1987) (0)
- Development and Application of time dependent and time independent models for the study of spectroscopic properties in compounds of biological interest (2008) (0)
- General relativity: a masterpiece in three acts (2017) (0)
- Conformational Behavior of Non‐Fused Biheterocycles. Part 11. 2,2′‐Biimidazolyl (1989) (0)
- The Virtual Electron Paramagnetic Resonance Laboratory: A User Guide to ab initio Modeling (2008) (0)
- STRUCTURAL AND MAGNETIC PROPERTIES OF MODEL SPIN PROBES IN AQUEOUS SOLUTION: AN APPLICATION OF RECENT DEVELOPMENTS IN DENSITY FUNCTIONAL THEORY AND IN THE POLARIZABLE CONTINUUM MODEL (2002) (0)
- Conformational analysis of peptides from Cαα-symmetrically disubstituted aromatic α-amino acid residues (1991) (0)
- INFN InternING 18.qxp_Layout 1 (2015) (0)
- A Quantum Mechanical Study of TiCl3 α, β and γ Crystal Phases: Geometry, Electronic Structure and Magnetism (2010) (0)
- The virtual EPR laboratory : a user guide to ab initio modelling (2007) (0)
- Accurate Anharmonic Ir Spectra From Integrated Cc/dft Approach (2014) (0)
- Transversity and TMD parametrizations (2010) (0)
- Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods (2023) (0)
- QUARK-CLUSTERING EFFECTS IN NEUTRINO–NUCLEON DEEP INELASTIC SCATTERING (1998) (0)
- Spectroscopic Characterization of Key Aromatic Molecules: A Route toward The Origin of Life. (2017) (0)
- Modeling, preparation and characterization of new fluorophores for smart polymer composite films (2012) (0)
- Anharmonic Vibrational Spectroscopy on Metal Transition Complexes (2014) (0)
- Thermodynamics of metal ion complexes with macromolecular ligands (1986) (0)
- STRUCTURE AND NON-COVALENT INTERACTIONS OF THE BENZOFURAN-FORMALDEHYDE COMPLEX EXPLORED BY MICROWAVE SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS (2020) (0)
- SUBSTITUENT EFFECTS AND THE STRENGTH OF CHEMICAL BONDS (1980) (0)
- Building cavities in a fluid or ord-like particles: a contribution to the salvation free energy in isotropic and anisotropic polarizable continuum method. (2005) (0)
- On the coupling of an arbitrary number of angular momenta: generalized analytic approaches to Clebsch-Gordan decomposition of SU(2) spin representations (2017) (0)
- Electron Transport Properties of Diarylethene Photoswitches by a Simplified NEGF-DFT Approach B (2014) (0)
- Theoretical and computational chemistry in Italy: an overview (2007) (0)
- Excited state dynamics of substituted uracils in solution (2007) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- DFTT 24 / 96 May 1996 A CONFINEMENT MODEL CALCULATION OF h 1 ( x ) (2022) (0)
- A NON-EMPIRICAL AND HAM/3 STUDY OF THE GEOMETRY, CONFORMATIONAL BEHAVIOR AND ELECTRONIC STRUCTURE OF ISOMERIC VINYLPYRIDINES (1984) (0)
- Deep Inelastic Scattering (2002) (0)
- Time reversal and distribution functions (2002) (0)
- University of Groningen Comment on "About the calculation of exchange coupling constants using density-functional theory (2006) (0)
- Collisional broadening and hyperfine structure of rotational transitions. Reply to the comments on "A never-ending story in the sky: The secrets of chemical evolution". (2020) (0)
- Transverse polarization distributions (1999) (0)
- A computational journey in the CH2O2S land: an accurate rotational and ro-vibrational analysis of the sulfene molecule and the O,S- and O,O-monothiocarbonic acids (2020) (0)
- DANIEL J. KEVLES, The physicists: The history of a scientific community in modern America, Cambridge (MA), Harvard University Press, 1995 (ed. orig. 1977), 489 pp. (1996) (0)
- TA01 10:00 – 10:50 TOWARD A ROBUST AND USER FRIENDLY MULTI-FREQUENCY VIRTUAL SPECTROMETER (2014) (0)
- Discussed and greatly debated: the process of globalization in economics, science, culture (2018) (0)
- Phenomenology of SIDIS unpolarized cross sections and azimuthal asymmetries (2012) (0)
- PROTEUS: an immersive tool for traveling across space and time scales (2021) (0)
- Traveling Waves in Elastic Rods with Arbitrary Curvature and Torsion (2012) (0)
- Theoretical studies on the protonation of diamines in aqueous solution (1980) (0)
- Nautical Tourism, Carrying Capacity and Environmental Externality in the Lagoon of Marano and Grado (2013) (0)
- Nucleic Acid Components adsorbed on mineral surfaces: A test bed for searching signs of life on Mars (2015) (0)
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Other Resources About Vincenzo Barone
What Schools Are Affiliated With Vincenzo Barone?
Vincenzo Barone is affiliated with the following schools:
- University of California, Berkeley
- Consorzio ICoN
- Swedish University of Agricultural Sciences
- University of Fribourg
- University of Siena
- University of Naples Federico II
- University of Calabria
- Grenoble Alpes University
- Scuola Normale Superiore di Pisa
- University of Eastern Piedmont
- KTH Royal Institute of Technology
- University of Padua
- University of Florence
- University of Milano-Bicocca
- University of Bologna
