Sfoglia per Rivista CHEMICAL PHYSICS
Charged Frenkel excitons in organic crystals
2001 Agranovich, Vm; Basko, Dm; Schmidt, K; LA ROCCA, Giuseppe Carlo; Bassani, F; Forrest, S; Leo, K; Lidzey, D.
A combined crossed molecular beams and theoretical study of the reaction CN + C2H4
2015 Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo
Correlation of attack and recoil angles for the Li +HF reaction : an exact quantum mechanical study at low and high total angular momentum
2008 Skouteris, Dimitrios; Crocchianti, Stefano; Lagana, Antonio
DIRECT ITERATIVE RPA CALCULATIONS - APPLICATIONS TO ETHYLENE, BENZENE AND CYTOSINE
1988 Jensen, Hja; Koch, H; Jorgensen, P; Olsen, J
EXPERIMENTAL AND THEORETICAL APPROACH TO THE ELECTRONIC-STRUCTURE AND THE MOLECULAR-CONFORMATION OF AZABIPHENYLS - ASYMMETRIC BIPYRIDINES
1985 Barone, Vincenzo; Lelj, F; Commisso, L; Russo, N; Cauletti, C; Piancastelli, Mn
Large scale random phase calculations for direct self-consistent field wavefunctions
1993 Koch, Henrik; Ågren, Hans; Jørgensen, Poul; Helgaker, Trygve; Jensen, Hans Jørgen Aa.
Mapping the many electron generalised spin-exchange Hamiltonian to accurate post-HF calculations
2005 I., Ciofini; C., Adamo; Barone, Vincenzo; G., Berthier; A., Rassat
Prediction of thermodynamic instabilities of protein solutions from simple protein-protein interactions
2013 D'Agostino, Tommaso; Solana, José Ramón; Emanuele, Antonio
A priori modeling of chemical reactions on computational grid platforms: Workflows and data models
2012 Rampino, Sergio; Monari, Antonio; Rossi, Elda; Evangelisti, Stefano; Laganà, Antonio
Quantum-chemical ab initio investigation of the vibrational spectrum of halon 1113 and its anharmonic force field: A joint experimental and computational approach
2012 Tasinato, Nicola; Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Gambi, Alberto
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
2008 Barone, Vincenzo; M., Biczysko; M., Pavone
THEORETICAL APPROACH TO FLUORINE SUBSTITUTION IN X2NO AND X2CN FREE-RADICALS - COMPARISON BETWEEN ABINITIO UHF AND RHF + PERTURBATION TREATMENTS
1983 Barone, Vincenzo; Lelj, F; Russo, N; Ellinger, Y; Subra, R.
The vibrational and temperature dependence of the indirect nuclear spin-spin coupling constants of the oxonium (H3O+) and hydroxyl (OH-) ions
1998 Sauer, Stephan P. A.; Møller, Christa Kyhn; Koch, Henrik; Paidarová, Ivana; Špirko, Vladimír
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file non ad Accesso aperto
- file sotto embargo
- nessun file disponibile