Sfoglia per Autore
Semi-empirical calculations on the thermal cis-trans isomerization of 2-butene, 2-pentene, β-methylstyrene and stilbene
1972 T. Beringhelli, A. Gavezzotti, M. Simonetta
Packing analysis and calculation of sublimation energies of borane crystals
1983 T. Beringhelli, G. Filippini, A. Gavezzotti, M. Simonetta
X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano
2004 F. Demartin, G. Filippini, A. Gavezzotti, S. Rizzato
Calculation of lattice energies of organic crystals: the PIXEL integration method in comparison with more traditional methods
2005 A. Gavezzotti
Molecular recognition and crystal energy landscapes : an X-ray and computational study of caffeine and other methylxanthines
2005 L. Carlucci, A. Gavezzotti
Toward a quantitative description of crystal packing in terms of molecular pairs: application to the hexamorphic crystal system, 5-methyl-2-[ (2-nitrophenyl)amino]-3-thiophenecarbonitrile
2005 J.D. Dunitz, A. Gavezzotti
Molecular recognition in organic crystals : Directed intermolecular bonds or nonlocalized bonding?
2005 J.D. Dunitz, A. Gavezzotti
Hierarchies of intermolecular potentials and forces: Progress towards a quantitative evaluation
2005 A. Gavezzotti
Quantitative ranking of crystal packing modes by systematic calculations on potential energies and vibrational amplitudes of molecular dimers
2005 A. Gavezzotti
X-ray diffraction and theoretical studies for the quantitative assessment of intermolecular arene-perfluoroarene stacking interactions
2006 S. Bacchi, M. Benaglia, F. Cozzi, F. Demartin, G. Filippini, A. Gavezzotti
Simulation of phase separation in alcohol/water mixtures using two-body force field and standard molecular dynamics
2006 E. S. Ferrari, R. C. Burton, R. J. Davey, A. Gavezzotti
Molecular aggregation : structure analysis and molecular simulation of crystals and liquids
2007 A. Gavezzotti
Synthesis, X-ray diffraction, and computational study of the crystal packing of polycyclic hydrocarbons featuring aroamtic and perfluoroaromatic rings condensed in the same molecule: 1,2,3,4-tetrafluoronaphthalene, -anthracene, and -phenanthrene
2007 F. Cozzi, S. Bacchi, G. Filippini, T. Pilati, A. Gavezzotti
A solid-state chemist's view of the crystal polymorphism of organic compounds
2007 A. Gavezzotti
Computer simulation and analysis of structural and energetic features of some crystalline energetic materials
2007 C. J. Eckhardt, A.Gavezzotti
Non-conventional bonding between organic molecules. The 'halogen bond' in crystalline systems
2008 A. Gavezzotti
Coulombic and dispersive factors in the molecular recognition of peptides: PIXEL calculations on two NNQQ (Asn-Asn-Gln-Gln) crystal polymorphs
2008 A. Gavezzotti
Hydrogen bond strength and bond geometry in cyclic dimers of crystalline carboxylic acids
2008 A. Gavezzotti
Structure and energy in organic crystals with two molecules in the asymmetric unit: causality or chance?
2008 A. Gavezzotti
Polymorphic perversity : crystal structures with many symmetry-independent molecules in the unit cell
2008 J. Bernstein, J.D. Dunitz, A. Gavezzotti
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