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Mostrati risultati da 1 a 20 di 144
Titolo Data di pubblicazione Autore(i) File
Theoretical investigations on the solvation process - II. The monohydrated associates of some three-membered ring molecules 1972 G., Alagona; Cimiraglia, Renzo; E., Scrocco; J., Tomasi file con accesso da definire
Theoretical investigations on the solvation process. III. STO double-zeta SCF calculations on the hydrated proton H5O2+ 1973 G., Alagona; Cimiraglia, Renzo; U., Lamanna file con accesso da definire
Multipole expansions of the electrostatic molecular potential 1974 R., Bonaccorsi; Cimiraglia, Renzo; E., Scrocco; J., Tomasi file con accesso da definire
A Theoretical description of the trans- cis conversion in the lowest excited states of diimide. A comparison of different methods for the calculation of excited state wave functions 1977 Cimiraglia, Renzo; J. M., Riera; J., Tomasi file con accesso da definire
The cis- trans thermal and photochemical interconversion mechanism in the diimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques 1977 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
Nonempirical investigations on the azomethine group. 1. The effect of the conjugation with a phenyl ring. A comparison of the electronic structure of the ground and lowest excited states in benzaldimine and N- phenylformaldimine 1977 Cimiraglia, Renzo; J., Tomasi file con accesso da definire
Azoxycompounds and oxadiaziridines. An ab initio study of the ring closure reactions and of the cis- trans isomerizations 1977 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
On the direct calculation of the time evolution of excited molecular states in the presence of non adiabatic interactions 1978 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
Dependence of the electrostatic molecular potential upon the basis set and the method of calculation of the wave function. Case of the ground, ^3A_1(\pi\to\pi*) and ^1A_1(\pi\to\pi*) states of formaldehyde 1978 R., Daudel; H. L., Rouzo; Cimiraglia, Renzo; J., Tomasi file con accesso da definire
Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement - An ab initio study 1978 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
Torsional barriers and the electronic spectrum of nitrosomethane 1979 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
The theoretical study of predissociation in diatomics. the case of the O2 B' 3Σjavax.xml.bind.JAXBElement@5b2f74abjavax.xml.bind.JAXBElement@5318a198 state 1979 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
Comments on the diabatic representation 1979 Cimiraglia, Renzo; M., Persico file con accesso da definire
A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule 1980 Cimiraglia, Renzo; S., Miertus; J., Tomasi file con accesso da definire
The evaluation of non adiabatic matrix elements. A comparison of different approximations applied to LiH X-A ^1\Sigma^+ 1980 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation 1980 Cimiraglia, Renzo; M., Persico; J., Tomasi file con accesso da definire
Can hexazine (N_6) be stable? 1981 T. K., Ha; Cimiraglia, Renzo; M. N., Nguyen file con accesso da definire
Study of correlation holes. II. CI calculations on model polyatomic systems 1981 Cimiraglia, Renzo; R., Resta file con accesso da definire
On the A1Π-X1Σ+ transition in BH: Λ-doubling and vibrational structure Ab initio calculations 1981 Cimiraglia, Renzo; M., Persico file con accesso da definire
On the ab initio evaluation of the solvent shift of electronic absorption spectra 1981 Cimiraglia, Renzo; S., Miertus; J., Tomasi file con accesso da definire
Mostrati risultati da 1 a 20 di 144
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