A Journey from Thermally Tunable Synthesis to Spectroscopy of Phenylmethanimine in Gas Phase and Solution.
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- Chemistry - A European Journal, 2020, v. 26, n. 65, p. 15016, doi. 10.1002/chem.202003270
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Works matching AU Barone, Vincenzo
Results: 165
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Interplay between 'Neutral' and 'Charge-Transfer' Excimers Rules the Excited State Decay in Adenine-Rich Polynucleotides.
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- Angewandte Chemie, 2011, v. 123, n. 50, p. 12222, doi. 10.1002/ange.201104382
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- Article
3
Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches.
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- Biopolymers, 2018, v. 109, n. 10, p. N.PAG, doi. 10.1002/bip.23109
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4
L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β 2 -Adrenergic Receptor.
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- Life (2075-1729), 2022, v. 12, n. 9, p. 1393, doi. 10.3390/life12091393
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- Article
5
General trends in the molecular physics of azabiphenyls.
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- Molecular Physics, 1983, v. 49, n. 3, p. 599, doi. 10.1080/00268978300101391
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6
The Δ<sup>2,2′</sup>-Bi(2 H-1,4-benzothiazine) Structural Motif of Red Hair Pigments Revisited: Photochromism and Acidichromism in a Unique Four-State System.
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- European Journal of Organic Chemistry, 2012, v. 2012, n. 27, p. 5136, doi. 10.1002/ejoc.201200673
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7
Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153We wish to thank Dr. A. Lami (IPCF-CNR, Pisa) for stimulating discussions on solvation dynamics and Dr. G. Morelli (Dip. Chimica, Napoli) for technical assistance.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 3, p. 405, doi. 10.1002/anie.200602907
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8
Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case.
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- Journal of Computational Chemistry, 2008, v. 29, n. 6, p. 957, doi. 10.1002/jcc.20853
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9
Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model.
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- Journal of Computational Chemistry, 2005, v. 26, n. 11, p. 1096, doi. 10.1002/jcc.20248
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10
Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules.
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- Journal of Computational Chemistry, 2005, v. 26, n. 4, p. 384, doi. 10.1002/jcc.20170
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11
Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions.
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- Journal of Computational Chemistry, 2004, v. 25, n. 11, p. 1333, doi. 10.1002/jcc.20062
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12
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
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- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 669
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- Article
13
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 650, doi. 10.1002/jcc.10065
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14
Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution.
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- Journal of Computational Chemistry, 2002, v. 23, n. 3, p. 341, doi. 10.1002/jcc.10015
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15
Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1153, doi. 10.1002/1096-987X(200010)21:13<1153::AID-JCC4>3.0.CO;2-V
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16
Quantum mechanical study of regioselectivity of radical additions to substituted olefins.
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- Journal of Computational Chemistry, 2000, v. 21, n. 8, p. 675, doi. 10.1002/(SICI)1096-987X(200006)21:8<675::AID-JCC7>3.0.CO;2-E
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17
Effective generation of molecular cavities in polarizable continuum model by DefPol procedure.
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- Journal of Computational Chemistry, 1999, v. 20, n. 16, p. 1693, doi. 10.1002/(SICI)1096-987X(199912)20:16<1693::AID-JCC2>3.0.CO;2-B
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18
Improving performance of polarizable continuum model for study of large molecules in solution.
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- Journal of Computational Chemistry, 1999, v. 20, n. 11, p. 1186, doi. 10.1002/(SICI)1096-987X(199908)20:11<1186::AID-JCC9>3.0.CO;2-#
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19
Geometry optimization of molecular structures in solution by the polarizable continuum model.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 404, doi. 10.1002/(SICI)1096-987X(199803)19:4<404::AID-JCC3>3.0.CO;2-W
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20
Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 418, doi. 10.1002/(SICI)1096-987X(199803)19:4<418::AID-JCC4>3.0.CO;2-V
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21
Catalytic and bulk solvent effects on proton transfer: Formamide as a case study.
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- Journal of Computational Chemistry, 1997, v. 18, n. 16, p. 1993, doi. 10.1002/(SICI)1096-987X(199712)18:16<1993::AID-JCC4>3.0.CO;2-H
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22
Development and validation of force-field parameters for molecular simulations of peptides and proteins containing open-shell residues.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1720, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1720::AID-JCC2>3.0.CO;2-M
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23
Modulation of intramolecular proton transfer by electronic excitation and environment: 2-Pyridone as a case study.
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- Journal of Computational Chemistry, 1994, v. 15, n. 4, p. 395, doi. 10.1002/jcc.540150404
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24
Ab initio pseudopotential study of the fluxional behavior in tetrahydroborate complexes. Many-body contributions to the energy barriers of NaBH<sub>4</sub>, AlH<sub>2</sub>BH<sub>4</sub>, and GaH<sub>2</sub>BH<sub>4</sub>.
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- Journal of Computational Chemistry, 1988, v. 9, n. 5, p. 518, doi. 10.1002/jcc.540090510
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- Article
25
Photochemical behavior of some substituted benzophenoxazinones.
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- Journal of Heterocyclic Chemistry, 1995, v. 32, n. 3, p. 743, doi. 10.1002/jhet.5570320308
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26
Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study.
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- Chemistry - A European Journal, 2017, v. 23, n. 20, p. 4876, doi. 10.1002/chem.201606014
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27
Computational simulation of vibrationally resolved spectra for spin‐forbidden transitions.
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- Chirality, 2018, v. 30, n. 7, p. 850, doi. 10.1002/chir.22864
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28
New Developments of a Multifrequency Virtual Spectrometer: Stereo-Electronic, Dynamical, and Environmental Effects on Chiroptical Spectra.
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- Chirality, 2014, v. 26, n. 9, p. 228, doi. 10.1002/chir.22325
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29
Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine.
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- Chirality, 2013, v. 25, n. 11, p. 701, doi. 10.1002/chir.22200
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30
Computational tools for the interpretation of electron spin resonance spectra in solution.
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- Molecular Physics, 2013, v. 111, n. 18/19, p. 2746, doi. 10.1080/00268976.2013.800602
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31
Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect.
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- Molecular Physics, 2013, v. 111, n. 9-11, p. 1511, doi. 10.1080/00268976.2013.809490
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32
Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach.
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- Molecular Physics, 2013, v. 111, n. 9-11, p. 1345, doi. 10.1080/00268976.2013.796413
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33
Computation of the acetone ultraviolet spectrum in gas phase and in aqueous solution by a mixed discrete/continuum model.
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- Molecular Physics, 2003, v. 101, n. 13, p. 1945, doi. 10.1080/0026897031000109284
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34
Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism.
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- PLoS ONE, 2015, v. 10, n. 3, p. 1, doi. 10.1371/journal.pone.0120196
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35
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene-Based π-Conjugated Chromophores.
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- Chemistry - A European Journal, 2013, v. 19, n. 6, p. 1996, doi. 10.1002/chem.201203672
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- Article
36
Double CH Activation of Ethane by Metal-Free SO<sub>2</sub><sup>.+</sup> Radical Cations.
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- Chemistry - A European Journal, 2010, v. 16, n. 21, p. 6234, doi. 10.1002/chem.200903588
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- Article
37
Vapochromic behavior of polycarbonate films doped with a luminescent molecular rotor.
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- Polymers for Advanced Technologies, 2016, v. 27, n. 4, p. 429, doi. 10.1002/pat.3688
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38
Revisiting Stereoselective Propene Polymerization Mechanisms: Insights through the Activation Strain Model.
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- Chemistry - An Asian Journal, 2024, v. 19, n. 9, p. 1, doi. 10.1002/asia.202400155
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- Article
39
Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations.
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- Molecular Physics, 2020, v. 118, n. 11, p. 1, doi. 10.1080/00268976.2020.1734678
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40
Sextic centrifugal distortion constants: interplay of density functional and basis set for accurate yet feasible computations.
- Published in:
- Molecular Physics, 2020, v. 118, n. 11, p. 1, doi. 10.1080/00268976.2020.1734678
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- Publication type:
- Article
41
Definition of an On-Board Comfort Index (Rail) for the Railway Transport.
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- Journal of Advanced Transportation, 2017, p. 1, doi. 10.1155/2017/7590389
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- Article
42
Structural and Electronic Evolution of Ethanolamine upon Microhydration: Insights from Hyperfine Resolved Rotational Spectroscopy.
- Published in:
- Angewandte Chemie International Edition, 2024, v. 63, n. 40, p. 1, doi. 10.1002/anie.202408622
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- Publication type:
- Article
43
Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran–Formaldehyde Complex.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 1, p. 1, doi. 10.1002/anie.202113737
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- Article
44
Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 3/4, p. 273, doi. 10.1007/s00214-009-0527-y
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45
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 491, doi. 10.1007/s00214-007-0404-5
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46
Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 499, doi. 10.1007/s00214-008-0445-4
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- Article
47
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 1, p. 143, doi. 10.1007/s00214-007-0257-y
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48
Excited state properties of sizable molecules in solution: from structure to reactivity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1073, doi. 10.1007/s00214-006-0225-y
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49
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 1001, doi. 10.1007/s00214-006-0216-z
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50
Theoretical and computational chemistry in Italy: an overview.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 599, doi. 10.1007/s00214-006-0192-3
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- Article