Sfoglia per Chimica e Geologia
Comment in Faraday Discussion (pp. 251-282)
2010 P., Casavecchia; N., Balucani; F., Leonori; Skouteris, Dimitrios; M., Rosi
Comment on "Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?" [J Chem Phys 107,10823(1997)]
1998 Hattig, C; Koch, H; Jorgensen, P
Comment on "Response to 'Comment on "Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?" [J. Chem. Phys. 109, 9201 (1998)]
1998 Hattig, C; Koch, H; Jorgensen, P
Comment on "The importance of high-order correlation effects for the CO-CO interaction potential" - [Chem. Phys. Lett. 314 (1999) 326]
2001 Pedersen, Tb; Fernandez, B; Koch, H
Comment on 'About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error' [J. Chem. Phys. 123, 164110 (2005)]
2006 C., Adamo; Barone, Vincenzo; A., Bencini; R., Broer; M., Filatov; N. M., Harrison; F., Illas; J. P., Malrieu; I. DE P. R., Moreira
Comments in General Discussion (pp. 83-102)
2010 P., Casavecchia; N., Balucani; A., Bergeat; L., Cartechini; G. G., Volpi; Skouteris, Dimitrios; M., Rosi
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
2015 Coriani, Sonia; Koch, Henrik
Comparative Static and Dynamic Study of a Prototype SN2 Reaction
2006 L., Joubert; M., Pavone; Barone, Vincenzo; C., Adamo
Comparison between post-Hartree-Fock and DFT methods for the study of strength and mechanism of cleavage of Hg-C bond
1997 Barone, Vincenzo; Bencini, A; Totti, F.
Comparison of conventional and hybrid density functional approaches. Cationic hydrides of first-row transition metals as a case study
1996 Barone, Vincenzo; Adamo, C; Mele, F.
Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties
1993 Kobayashi, Rika; Koch, Henrik; Jørgensen, Poul; Lee, Timothy J.
A comparison of the quantum state-specific efficiency of N+N2 reaction computed on different potential energy surfaces
2009 Rampino, Sergio; Skouteris, Dimitrios; Lagana, Antonio; Garcia, Ernesto; Saracibar, Amaia
COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond
2010 Laganà, Antonio; Costantini, Alessandro; Gervasi, Osvaldo; Faginas Lago, Noelia; Manuali, Carlo; Rampino, Sergio
Competition between abstraction and addition channels for the reaction between the OH radical and vinyl alcohol in the interstellar medium
2023 Ballotta, Bernardo; Martínez-Núñez, Emilio; Rampino, Sergio; Barone, Vincenzo
A complete listing of sulfur dioxide self-broadening coefficients for atmospheric applications by coupling infrared and microwave spectroscopy to semiclassical calculations
2013 Tasinato, Nicola; Charmet, Andrea Pietropolli; Stoppa, Paolo; Buffa, Giovanni; Puzzarini, Cristina
Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach. Glycyl radical as a case study
2004 I., Ciofini; Barone, Vincenzo; C., Adamo
Composti particolarmente catalizzatori di poliuretani
2004 L., Andreotti; M., Sterner; G., Trani; G., Schiavon; C. A., Zaggia; M., Razeti; M, Bertoldo; S., Bronco; Cappelli, Chiara; V., Liuzzo
Comprehensive proteogenomics identification and validation of cancer associated proteoforms in MCF7 cells
2018 Yadav, Avinash
Computation of protein pK's values by an integrated density functional theory/polarizable contimuum model approach
2004 Barone, Vincenzo; R., Improta; N., Rega
Computation of spectroscopic parameters in vacuo al in condensed phases by methods based on the density functional theory
2002 Barone, Vincenzo; Crescenzi, O.; Improta, R.
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