Bistoni G, Rampino S, Tarantelli F, Belpassi L Rampino S, Belpassi L, Tarantelli F, Storchi LCharge-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 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 |
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