Barone V - Search Results

1

Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy.

Fusè M, Rimoldi I, Facchetti G, Rampino S, Barone V. Fusè M, et al. Among authors: barone v. Chem Commun (Camb). 2018 Mar 1;54(19):2397-2400. doi: 10.1039/c7cc09627e. Chem Commun (Camb). 2018. PMID: 29457171

2

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes.

Fusè M, Rimoldi I, Cesarotti E, Rampino S, Barone V. Fusè M, et al. Among authors: barone v. Phys Chem Chem Phys. 2017 Mar 29;19(13):9028-9038. doi: 10.1039/c7cp00982h. Phys Chem Chem Phys. 2017. PMID: 28304027 Free PMC article.

3

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

Egidi F, Fusè M, Baiardi A, Bloino J, Li X, Barone V. Egidi F, et al. Among authors: barone v. Chirality. 2018 Jul;30(7):850-865. doi: 10.1002/chir.22864. Epub 2018 May 4. Chirality. 2018. PMID: 29727500 Free PMC article.

4

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions.

Li W, Spada L, Tasinato N, Rampino S, Evangelisti L, Gualandi A, Cozzi PG, Melandri S, Barone V, Puzzarini C. Li W, et al. Among authors: barone v. Angew Chem Int Ed Engl. 2018 Oct 15;57(42):13853-13857. doi: 10.1002/anie.201807751. Epub 2018 Sep 19. Angew Chem Int Ed Engl. 2018. PMID: 30129685

5

Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality.

Salvadori A, Fusè M, Mancini G, Rampino S, Barone V. Salvadori A, et al. Among authors: barone v. J Comput Chem. 2018 Dec 5;39(31):2607-2617. doi: 10.1002/jcc.25523. Epub 2018 Oct 2. J Comput Chem. 2018. PMID: 30280403

6

Unveiling the Sulfur-Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond.

Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. Obenchain DA, et al. Among authors: barone v. Angew Chem Int Ed Engl. 2018 Nov 26;57(48):15822-15826. doi: 10.1002/anie.201810637. Epub 2018 Oct 31. Angew Chem Int Ed Engl. 2018. PMID: 30303600

7

Towards the SMART workflow system for computational spectroscopy.

Licari D, Fusè M, Salvadori A, Tasinato N, Mendolicchio M, Mancini G, Barone V. Licari D, et al. Among authors: barone v. Phys Chem Chem Phys. 2018 Nov 7;20(41):26034-26052. doi: 10.1039/c8cp03417f. Epub 2018 Oct 16. Phys Chem Chem Phys. 2018. PMID: 30324205

8

Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study.

Patti A , Pedotti S , Mazzeo G , Longhi G , Abbate S , Paoloni L , Bloino J , Rampino S , Barone V . Patti A , et al. Among authors: barone v. Phys Chem Chem Phys. 2019 May 8;21(18):9419-9432. doi: 10.1039/c9cp00437h. Phys Chem Chem Phys. 2019. PMID: 30997909

9

Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer-Pople Coordinates: Computation, Analysis, and Fitting.

Paoloni L, Rampino S, Barone V. Paoloni L, et al. Among authors: barone v. J Chem Theory Comput. 2019 Jul 9;15(7):4280-4294. doi: 10.1021/acs.jctc.9b00363. Epub 2019 Jun 19. J Chem Theory Comput. 2019. PMID: 31244128

10

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models.

Chandramouli B , Del Galdo S , Fusè M , Barone V , Mancini G . Chandramouli B , et al. Among authors: barone v. Phys Chem Chem Phys. 2019 Sep 18;21(36):19921-19934. doi: 10.1039/c9cp03557e. Phys Chem Chem Phys. 2019. PMID: 31475256

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