Publications

Bistoni G, Rampino S, Tarantelli F, Belpassi L
Charge-displacement analysis via natural orbitals for chemical valence: charge transfer effects in coordination chemistry
The Journal of Chemical Physics 142 (2015), 084112, 9 pp.
DOI: 10.1063/1.4908537

Ciancaleoni G, Rampino S, Zuccaccia D, Tarantelli F, Belanzoni P, Belpassi L
An ab initio benchmark and DFT validation study on Gold(I)-catalyzed hydroamination of alkynes
Journal of Chemical Theory and Computation 10 (2014), 1021-1034
DOI: 10.1021/ct400980w

Rampino S, Belpassi L, Tarantelli F, Storchi L
Full parallel implementation of an all-electron four-component Dirac-Kohn-Sham program
Journal of Chemical Theory and Computation 10 (2014), 3766-3776
DOI: 10.1021/ct500498m

Bistoni G, Belpassi L, Tarantelli F
Disentanglement of donation and back-donation effects on experimental observables. A case study for gold-ethyne complexes
Angewandte Chemie Int. Ed. 52 (2013), 11599-11602
DOI: 10.1002/anie.201305505

Ciancaleoni G, Belpassi L, Tarantelli F, Zuccaccia D, Macchioni A
A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(η2-3-hexyne)]BF4 complexes
Dalton Transactions
42 (2013), 4122-4131
DOI: 10.1039/C2DT32260A

Ciancaleoni G, Biasiolo L, Bistoni G, Macchioni A, Tarantelli F, Zuccaccia D, Belpassi L
NHC-gold-alkyne complexes: influence of the carbene backbone on the ion-pair structure
Organometallics 32 (2013), 4444-4447
DOI: 10.1021/om4005912

Storchi L, Rampino S, Belpassi L, Tarantelli F, Quiney HM
An efficient parallel all-electron 4-component Dirac-Kohn-Sham program using a distributed matrix approach. II
Journal of Chemical Theory and Computation 9 (2013), 5356-5364
DOI: 10.1021/ct400752s

Zuccaccia D, Belpassi L, Macchioni A, Tarantelli F
Ligand effects on bonding and ion pairing in cationic linear gold(I) catalysts bearing unsaturated hydrocarbons
European Journal of Inorganic Chemistry 2013 (2013), 4121-4135
DOI: 10.1002/ejic.201300285

Belpassi L, Storchi L, Quiney H M, Tarantelli F
Recent advances and perspectives in four-component Dirac-Kohn–Sham calculations
Physical Chemistry Chemical Physics 13 (2011), 12368–12394
DOI: 10.1039/c1cp20569b

Salvi N, Belpassi L, Tarantelli F
On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes
Chemistry-A European Journal
16 (2010), 7231-7240
DOI: 10.1002/chem.201000608

Salvi N, Belpassi L, Zuccaccia D, Tarantelli F, Macchioni A
Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study
Journal of Organometallic Chemistry
695 (2010), 2679-2686
DOI: 10.1016/j.jorganchem.2010.08.035

Storchi L, Belpassi L, Tarantelli F, Sgamellotti A, Quiney HM
An efficient parallel all-electron 4-component Dirac-Kohn-Sham method using a distributed matrix approach
Journal of Chemical Theory and Computation 6 (2010), 384-394
DOI: 10.1021/ct900539m

Zuccaccia D, Belpassi L, Rocchigiani L, Tarantelli F, Macchioni A
A Phosphine Gold(I) π-Alkyne Complex: Tuning the Metal-Alkyne Bond Character and Counterion Position by the Choice of the Ancillary Ligand
Inorganic Chemistry
49 (2010), 3080-3082
DOI: 10.1021/ic100093n

Zuccaccia D, Belpassi L, Tarantelli F, Macchioni A
Ion Pairing in Cationic Olefin-Gold(I) Complexes
Journal of the Americal Chemical Society 131 (2009), 3170-3171
DOI: 10.1021/ja809998y

Belpassi L, Infante I, Tarantelli F, Visscher L
The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods
Journal of the American Chemical Society
130 (2008), 1048-1060
DOI: 10.1021/ja0772647