Sfoglia per Chimica e Geologia
Theoretical study of the electronic structure and absorption spectra of molecular liquids
2008 Brancato, Giuseppe; N., Rega
Theoretical Study of the X2NO Systems (X=F,Cl,Br,I): Effects of Halogen Substitution on Structural and Spectroscopic Properties
2009 C., Puzzarini; Barone, Vincenzo
THEORETICAL-ANALYSIS OF CONDUCTION IN ACID AND BASE SOLUTIONS
1982 Laforgue, A; Brucenagrimbert, C; Laforguekantzer, D; Delre, G; Barone, Vincenzo
THEORETICAL-STUDIES ON THE GEOMETRIC AND ELECTRONIC-STRUCTURE OF SUBSTITUTED SCN ISOMERS .1. NON-EMPIRICAL AND MNDO RESULTS FOR SOME THIOCYANATES
1982 Barone, Vincenzo; Cristinziano, P; Lelj, F; Russo, N.
THEORETICAL-STUDIES ON THE PROTONATION OF DIAMINES IN AQUEOUS-SOLUTION
1980 Barone, Vincenzo; Oliva, L; Barbucci, R.
THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES
1994 Barone, Vincenzo; Adamo, C.
THEORETICAL-STUDY OF DIRECT AND WATER-ASSISTED ISOMERIZATION OF FORMALDEHYDE RADICAL-CATION - A COMPARISON BETWEEN DENSITY-FUNCTIONAL AND POST-HARTREE-FOCK APPROACHES (VOL 224, PG 432, 1994)
1994 Barone, Vincenzo; Adamo, C.
THEORETICAL-STUDY OF DISTORTIONS INDUCED BY FINITE SIZE IN REGULAR CLUSTERS
1977 Julg, A; Delre, G; Barone, Vincenzo
THEORETICAL-STUDY OF OXYGEN-CHEMISORPTION ON (111) AND (100) SILICON SURFACES
1985 Russo, N; Toscano, M; Barone, Vincenzo; Lelj, F.
THEORETICAL-STUDY OF REGIOSELECTIVITY IN METHYL RADICAL ADDITIONS TO FLUOROETHENES
1985 Arnaud, R; Barone, Vincenzo; Olivella, S; Russo, N; Sole, A.
THEORETICAL-STUDY OF THE ADDITION OF TERT-BUTYL AND BENZYL RADICALS TO ETHENE
1994 Arnaud, R; Postlethwaite, H; Barone, Vincenzo
THEORETICAL-STUDY OF THE ELECTRONIC-STRUCTURE AND OF THE MERCURY-CARBON BONDING OF METHYLMERCURY(II) COMPOUNDS
1995 Barone, Vincenzo; Bencini, A; Totti, F.
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
2020 Giovannini, T.; Egidi, F.; Cappelli, C.
Theory and simulations of free and supported metal nanoclusters and nanoalloys
2011
Theory meets experiment for elucidating the structure and stability of non-covalent complexes: Water-Amine interaction as a proof of concept
2020 Chen, Junhua; Zheng, Yang; Melli, Alessio; Spada, Lorenzo; Lu, Tao; Feng, Gang; Gou, Qian; Barone, Vincenzo; Puzzarini, Cristina
Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions
2018 Li, Weixing; Spada, Lorenzo; Tasinato, Nicola; Rampino, Sergio; Evangelisti, Luca; Gualandi, Andrea; Cozzi, Pier Giorgio; Melandri, Sonia; Barone, Vincenzo; Puzzarini, Cristina
Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine
2019 Mendolicchio, M.; Baiardi, A.; Fronzoni, G.; Stener, M.; Grazioli, C.; De Simone, M.; Barone, V.
Thermal Fluctuations on Förster Resonance Energy Transfer in Dyadic Solar Cell Sensitizers: A Combined Ab Initio Molecular Dynamics and TDDFT Investigation
2015 Urzúa-Leiva, Rodrigo A.; Rampino, Sergio; Arratia-Perez, Ramiro; Mosconi, Edoardo; Pastore, Mariachiara; Angelis, Filippo De
Thermal rate coefficients for the astrochemical process C + CH+ → C2++ H by ring polymer molecular dynamics
2016 Rampino, Sergio; Suleimanov, Yury V.
Thermal rate coefficients in collinear versus bent transition state reactions: The N+N2 case study
2008 Laganà, Antonio; Faginas Lago, Noelia; Rampino, Sergio; Huarte-Larrañaga, Fermín; García, Ernesto
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