Fusè M - Search Results

1

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach.

Del Galdo S, Fusè M, Barone V. Del Galdo S, et al. Among authors: fuse m. Front Chem. 2020 Jul 7;8:584. doi: 10.3389/fchem.2020.00584. eCollection 2020. Front Chem. 2020. PMID: 32733856 Free PMC article.

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. 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

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. Chem Commun (Camb). 2018 Mar 1;54(19):2397-2400. doi: 10.1039/c7cc09627e. Chem Commun (Camb). 2018. PMID: 29457171

4

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: fuse m. Chirality. 2018 Jul;30(7):850-865. doi: 10.1002/chir.22864. Epub 2018 May 4. Chirality. 2018. PMID: 29727500 Free PMC article.

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: fuse m. 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

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: fuse m. 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

7

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: fuse m. Phys Chem Chem Phys. 2019 Sep 18;21(36):19921-19934. doi: 10.1039/c9cp03557e. Phys Chem Chem Phys. 2019. PMID: 31475256

8

Unbiased Determination of Absolute Configurations by vis-à-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone.

Fusè M, Mazzeo G, Longhi G, Abbate S, Masi M, Evidente A, Puzzarini C, Barone V. Fusè M, et al. J Phys Chem B. 2019 Oct 31;123(43):9230-9237. doi: 10.1021/acs.jpcb.9b08375. Epub 2019 Oct 18. J Phys Chem B. 2019. PMID: 31580674

9

Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol.

Paoloni L, Mazzeo G, Longhi G, Abbate S, Fusè M, Bloino J, Barone V. Paoloni L, et al. Among authors: fuse m. J Phys Chem A. 2020 Feb 6;124(5):1011-1024. doi: 10.1021/acs.jpca.9b11025. Epub 2020 Jan 27. J Phys Chem A. 2020. PMID: 31922423 Free PMC article.

10

The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study.

Del Galdo S, Fusè M, Barone V. Del Galdo S, et al. Among authors: fuse m. J Chem Theory Comput. 2020 May 12;16(5):3294-3306. doi: 10.1021/acs.jctc.0c00124. Epub 2020 Apr 21. J Chem Theory Comput. 2020. PMID: 32250614 Free PMC article.

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