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Items: 18

1.

Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character.

Borocci S, Grandinetti F, Sanna N, Antoniotti P, Nunzi F.

J Comput Chem. 2020 Apr 15;41(10):1000-1011. doi: 10.1002/jcc.26146. Epub 2020 Jan 21.

PMID:
31960984
2.

Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds.

Ciancaleoni G, Nunzi F, Belpassi L.

Molecules. 2020 Jan 11;25(2). pii: E300. doi: 10.3390/molecules25020300. Review.

3.

The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations.

Nunzi F, Di Erasmo B, Tarantelli F, Cappelletti D, Pirani F.

Molecules. 2019 Nov 23;24(23). pii: E4274. doi: 10.3390/molecules24234274.

4.

Chemical Bond Mechanism for Helium Revealed by Electronic Excitation.

Cesario D, Nunzi F, Belpassi L, Pirani F, Ronca E, Tarantelli F.

J Phys Chem A. 2019 Aug 1;123(30):6572-6577. doi: 10.1021/acs.jpca.9b05351. Epub 2019 Jul 18.

PMID:
31274318
5.

Noncovalent Complexes of the Noble-Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions.

Borocci S, Grandinetti F, Sanna N, Antoniotti P, Nunzi F.

J Comput Chem. 2019 Oct 5;40(26):2318-2328. doi: 10.1002/jcc.26010. Epub 2019 Jun 29.

PMID:
31254471
6.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis.

Nunzi F, Cesario D, Belpassi L, Tarantelli F, Roncaratti LF, Falcinelli S, Cappelletti D, Pirani F.

Phys Chem Chem Phys. 2019 Apr 3;21(14):7330-7340. doi: 10.1039/c9cp00300b.

PMID:
30896694
7.

Selective Emergence of the Halogen Bond in Ground and Excited States of Noble-Gas-Chlorine Systems.

Pirani F, Cappelletti D, Falcinelli S, Cesario D, Nunzi F, Belpassi L, Tarantelli F.

Angew Chem Int Ed Engl. 2019 Mar 22;58(13):4195-4199. doi: 10.1002/anie.201812889. Epub 2019 Feb 20.

PMID:
30701641
8.

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics.

Cesario D, Fortino M, Marino T, Nunzi F, Russo N, Sicilia E.

J Comput Chem. 2019 Mar 30;40(8):944-951. doi: 10.1002/jcc.25775.

PMID:
30681189
9.

Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium.

Nunzi F, Cesario D, Pirani F, Belpassi L, Tarantelli F.

Chemphyschem. 2018 Jun 19;19(12):1476-1485. doi: 10.1002/cphc.201800051. Epub 2018 Apr 19.

PMID:
29537704
10.

Helium Accepts Back-Donation In Highly Polar Complexes: New Insights into the Weak Chemical Bond.

Nunzi F, Cesario D, Pirani F, Belpassi L, Frenking G, Grandinetti F, Tarantelli F.

J Phys Chem Lett. 2017 Jul 20;8(14):3334-3340. doi: 10.1021/acs.jpclett.7b01320. Epub 2017 Jul 10.

PMID:
28636399
11.

Nearly Monodisperse Insulator Cs4PbX6 (X = Cl, Br, I) Nanocrystals, Their Mixed Halide Compositions, and Their Transformation into CsPbX3 Nanocrystals.

Akkerman QA, Park S, Radicchi E, Nunzi F, Mosconi E, De Angelis F, Brescia R, Rastogi P, Prato M, Manna L.

Nano Lett. 2017 Mar 8;17(3):1924-1930. doi: 10.1021/acs.nanolett.6b05262. Epub 2017 Feb 20.

12.

Ab Initio Simulation of the Absorption Spectra of Photoexcited Carriers in TiO2 Nanoparticles.

Nunzi F, De Angelis F, Selloni A.

J Phys Chem Lett. 2016 Sep 15;7(18):3597-602. doi: 10.1021/acs.jpclett.6b01517. Epub 2016 Aug 30.

PMID:
27569530
13.

Interaction of O2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations.

Cappelletti D, Aquilanti V, Bartocci A, Nunzi F, Tarantelli F, Belpassi L, Pirani F.

J Phys Chem A. 2016 Jul 14;120(27):5197-207. doi: 10.1021/acs.jpca.6b00948. Epub 2016 Mar 11.

PMID:
26938313
14.

Structural and electronic properties of photoexcited TiO2 nanoparticles from first principles.

Nunzi F, Agrawal S, Selloni A, De Angelis F.

J Chem Theory Comput. 2015 Feb 10;11(2):635-45. doi: 10.1021/ct500815x.

PMID:
26579599
15.

Shape and morphology effects on the electronic structure of TiO(2) nanostructures: from nanocrystals to nanorods.

Nunzi F, Storchi L, Manca M, Giannuzzi R, Gigli G, De Angelis F.

ACS Appl Mater Interfaces. 2014 Feb 26;6(4):2471-8. doi: 10.1021/am404293x. Epub 2014 Feb 17.

PMID:
24503380
16.

Cr(CO)3-activated Diels-Alder reaction on single-wall carbon nanotubes: a DFT investigation.

Nunzi F, Sgamellotti A, De Angelis F.

Chemistry. 2009;15(16):4182-9. doi: 10.1002/chem.200802440.

PMID:
19241427
18.

Magnetic communication through functionalized nanotubes: a theoretical study.

Ruiz E, Nunzi F, Alvarez S.

Nano Lett. 2006 Mar;6(3):380-4.

PMID:
16522027

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