2011

190- Stephen, A.; Hashmi, K.; Schuster, A. M.; Gaillard, S.; Cavallo, L.; Poater, A.; Nolan, S. P.
Selectivity Switch in the Synthesis of Vinylgold(I) Intermediates
Organometallics 2011, 30, 6328-6337. (pdf)

189- Vangone, A.; Spinelli, R.; Scarano, V.; Cavallo, L.; Oliva, R.
COCOMAPS: a web application to analyse and visualize contacts at the interface of biomolecular complexes
Bioinformatics 201127, 2915-2916. (pdf)

188- Credendino, R.; Poater, A.; Ragone, F.; Cavallo, L.
A Computational Perspective of Olefins Metathesis Catalyzed by N-Heterocyclic Carbene Ruthenium (Pre)catalysts
Catal. Sci. Technol. 2011, 1, 1287-1297. (pdf)

187- Poater, A.; Correa, A.; Cavallo, L.
Comparison of different Ruthenium-alkylidene bonds in the activation step with N-heterocyclic carbene Ru-catalysts for olefins metathesis
Dalton Trans. 2011, 40, 11066-11069. (pdf)

186- Correa, A.; Nolan, S. P.; Cavallo, L.
N-heterocyclic carbene complexes of au, pd, and pt as effective catalysts in organic synthesis.
Top. Curr. Chem. 2011, 302, 131-55. (pdf)

185- Wucher, P.; Caporaso, L.; Roesle, P.; Ragone, F.; Cavallo, L.; Mecking, S.; Göer-Schnetmann, I.
Breaking the regioselectivity rule for acrylate insertion in the Mizoroki.Heck reaction
Proc. Nat. Acad. Sci. USA 2011, 108, 8955-8959. (pdf)

184- Fortman, G.C.; Jacobsen, H.; Cavallo, L.; Nolan, S. P.
Catalytic deuteration of silanes mediated by N-heterocyclic carbene-Ir(III) complexes
Chem. Commun. 2011, 47, 9723-5. (pdf)

183- Costabile, C.; Mariconda, A.; Cavallo, L.; Longo, P.; Bertolasi, V.; Ragone, F.; Grisi, F.
The Pivotal Role of Symmetry in the Ruthenium-Catalyzed Ring-Closing Metathesis of Olefins
Chem. Eur. J. 2011, 17, 8618-8629. (pdf)

182- Milano , G.; Santangelo, G.; Ragone, F.; Cavallo, L.; Di Matteo, A.
Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations
J. Phys. Chem. C 2011, 115, 5154-15163. (pdf)

181- Cavallo, L.; Cazin, C. S. J.
N-Heterocyclic Carbenes: an introductory overview
In .Heterocyclic Carbenes in Transition Metal Catalysis and Organocatalysis., Cazin, C. S. J. Ed.; Springer Dordecht, Germany, 2011, 1-22

180- Poater, A.; Bahri-Laleh, N.; Cavallo, L.
Rationalizing current strategies to protect N-heterocyclic carbene based Ruthenium-catalysts active in olefin metathesis from C-H (de)activation
Chem. Commun. 2011, 47, 6674-6676 (pdf)

179- Credendino, R.; Pater, J. T.M.; Correa, A.; Morini, G.; Cavallo, L.
Thermodynamics of Formation of Uncovered and Dimethyl Ether-Covered MgCl2 Crystallites. Consequences in the Structure of Ziegler.Natta Heterogeneous Catalysts
J. Phys. Chem. C 2011, 115, 13322-13328 (pdf)

178- Mü R. S.; Gaillard, S.; Poater, A.; Cavallo, L.; Slawin, A. M. Z.; Nolan, S. P.
[{Au(IPr)}2(.-OH)]X Complexes: Synthetic, Structural and Catalytic Studies
Chem. Eur. J. 2011, 17, 1238-1246. (pdf)

177- Bahri-Laleh, N.; Correa, A.; Mehdipour-Ataei, S.; Arabi, H.; Nekoomanesh Haghighi, M.; Zohuri, G.; Cavallo, L.
Moving up and down the Titanium Oxidation State in Ziegler.Natta Catalysis
Macromolecules 2011, 44, 778-783. (pdf)

176- Zhang, Y.; Caporaso, L; Cavallo, L.; Chen, E. Y.-X.
Hydride-Shuttling Chain-Transfer Polymerization of Methacrylates Catalyzed by Metallocenium Enolate Metallacycle-Hydridoborate Ion Pairs
J. Am. Chem. Soc. 2011, 133, 1572-1588. (pdf)

175- Correa, A.; Cavallo, L.
Mechanism of Stereoselective Propene Polymerization Promoted by Metallocene and Nonmetallocene Catalysts
In .Selective Nanocatalysts and Nanoscience. Zecchina, A.; Bordiga, E.; Groppo, E. Eds., Wiley-VCH, Weinheim, Germany, 2011, 299-322.

174- Nun, P.; Dupuy, S.; Gaillard, S.; Poater, A.; Cavallo, L.; Nolan, S: P.
Gold(I)-catalyzed synthesis of furans and pyrroles via alkyne hydration
Catal. Sci. Technol. 2011, 1, 58-61 (pdf)

173- Bahri-Laleh, N.; Credendino, R.; Cavallo, L.
The intriguing modeling of cis.trans selectivity in ruthenium-catalyzed olefin metathesis
Beilstein J. Org. Chem. 2011, 7, 40-45. (pdf)

172- Nun, P.; Gaillard, S.; Poater. A.; Cavallo, L.; Nolan, S. P.
A combined mechanistic and computational study of the gold(I)-catalyzed formation of substituted indenes.
Org. Biomol. Chem. 2011, 9, 101-104. (pdf)

2010

171- Poater, A.; Ragone, F.; Correa, A.; Szadkowska, A.; Barbasiewicz, M.; Grela, K.; Cavallo, L.
Mechanistic Insights into the cis.trans Isomerization of Ruthenium Complexes Relevant to Catalysis of Olefin Metathesis
Chem. Eur. J. 2010, 16, 14354-14364.

170- Poater, A.; Ragone, F.; Mariz, R.; Dorta, R.; Cavallo, L.
Comparing the Enantioselective Power of Steric and Electrostatic Effects in Transition-Metal-Catalyzed Asymmetric Synthesis
Chem. Eur. J. 2010, 16, 14348-14353.

169- Mariz, R.; Poater, A.; Gatti, M.; Drinkel, E.; BüJ. J.; Luan, X.; Blumentritt, S.; Linden, A.; Cavallo, L.; Dorta, R.
C2-Symmetric Chiral Disulfoxide Ligands in Rhodium-Catalyzed 1,4-Addition: From Ligand Synthesis to the Enantioselection Pathway
Chem. Eur. J. 2010, 16, 14335-14347.

168- Fortman, G. C.; Poater, A.; Levell, J.W.; Gaillard, S.; Slawin, A. M. Z.; Samuel, I. D. W.; Cavallo, L.;, Nolan, S. P.
A versatile gold synthon for acetylene C-H bond activation
Dalton Transactions 2010, 39, 10382-10390.

167- Bosson, J.; Poater, A.; Cavallo, L.; Nolan, S. P.
Mechanism of Racemization of Chiral Alcohols Mediated by 16-Electron Ruthenium Complexes
J. Am. Chem. Soc. 2010, 132, 13146-13149. (pdf)

166- Poater A., Cavallo L.
Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst.
Journal of Molecular Catalysis A-Chemical. 2010, 324(1-2), 75-79. (pdf)

165- Figueroa-Gerstenmaier, S., Daniel, C., Milano, G., Guerra, G., Zavorotynska, O., Vitillo, J.G., Zecchina, A., Spoto, G.
Storage of hydrogen as a guest of a nanoporous polymeric crystalline phase.
Physical Chemistry Chemical Physics. 2010, 12, 5369-5374. (pdf)

164- Ragone F, Poater A, Cavallo L
Flexibility of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis and Their Impact in the First Coordination Sphere of the Metal.
Journal of the American Chemical Socuety. 2010, 132, 4249-4258. (pdf)

163- Damien Guironnet, Lucia Caporaso, Boris Neuwald, Inigo Gttker-Schnetmann, Luigi Cavallo and Stefan Mecking.
Mechanistic Insights on Acrylate Insertion Polymerization.
Journal of the American Chemical Society. 2010, 132, 4418-4426. (pdf)

162- Poater A., Saliner A.G., Sola M., Cavallo L., Worth A.P.
Computational methods to predict reactivity of nanoparticles through structure-property relationships.
EXPERT OPINION ON DRUG DELIVERY. 2010, 7, 295-305. (pdf)

161- Diebolt O., Jurcik V., da Costa R.C., Braunstein P., Cavallo L., Nolan S.P., Slawin A.M.Z., Cazin C.S.J.
Mixed Phosphite/N-Heterocyclic Carbene Complexes: Synthesis, Characterization and Catalytic Studies.
Organometallics. 2010, 29, 1443-1450 (pdf)

160- Zhang Y.T., Ning Y.L., Caporaso L., Cavallo L., Chen E.Y.X.
Catalyst-Site-Controlled Coordination Polymerization of Polar Vinyl Monomers to Highly Syndiotactic Polymers.
Journal of the American Chemical Society. 2010, 132, 2695-25709. (pdf)

159-        Correa, A.; Poater, A.; Ragone, F.; Cavallo, L.
A Comparison of the Performance of the Semiempirical PM6 method versus DFT methods in Ru-Catalyzed Olefin Metathesis.
NATO Science for Peace and Security Series A: Chemistry and Biology. 2010, II, 281-292. (pdf)

158-        Poater, A.; Cavallo, L.
Probing the Mechanism of the Double C-H (De)Activation Route of a Ru-based Olefin Metathesis Catalyst.
NATO Science for Peace and Security Series A: Chemistry and Biology. 2010, II, 275-280. (pdf)

157-        Correa, A.; Cavallo, L.
Mechanism of Gold-Catalyzed Cycloisomerization of Enynyl Esters.
NATO Science for Peace and Security Series A: Chemistry and Biology. 2010, II, 293-303. (pdf)

2009

156- Oliva R., Cavallo L.
Frequency and Effect of the Binding of Mg2+, Mn2+, and Co2+ Ions on the Guanine Base in Watson-Crick and Reverse Watson-Crick Base Pairs.
Journal of Physical Chemistry B. 2009, 113, 15670-15678. (pdf)

155- Milano G., Kawakatsu T.
Hybrid particle-field molecular dynamics simulations for dense polymer systems.
Journal of Chemical Physics. 2009, 11, 3935-3942. (pdf)

154- Cavallo L., Nolan SP., Jacobsen H.
Mechanism of dihydride formation and hydrogen/deuterium exchange in a cationic iridium(III) complex.
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE. 2009, 87, 1362-1368. (pdf)

153- Clavier H., Correa A., Escudero-Adan E.C., Benet-Buchholz J., Cavallo L., Nolan S.P.
Chemodivergent Metathesis of Dienynes Catalyzed by Ruthenium-Indenylidene Complexes: An Experimental and Computational Study.
Chemistry : a European journal . 2009, 15, 10244-10254. (pdf)

152- Poater A., Cavallo L .
Comparing families of olefin polymerization precatalysts using the percentage of buried volume.
DALTON TRANSACTIONS. 2009, 41, 8878-8883. (pdf)

151- Poater, A.; Ragone, F.; Correa, A.; Cavallo, L.
Exploring the Reactivity of Ru-Based Metathesis Catalysts with a PI-Acid Ligand Trans to the Ru-ylidene Bond
Journal of the American Chemical Society. 2009, 131, 9000-9006. (pdf)

150- Fantasia, S.; Egbert, J. D.; Jur.í V.; Cazin, C. S. J.; Jacobsen, H.; Cavallo, L.; Heinekey, M. D.; Nolan, S. P.
Activation of H₂ by Palladium(0): Formation of the Mononuclear Dihydride Complex trans-[Pd(H)₂(IPr)(PCy₃)]
Angew. Chem. Int. Ed. 2009, 48, 5182-5186. (pdf)

149- Marion N., Lemiere G., Correa A., Costabile C., Ramon R.S., Moreau X., de Fremont P., Dahmane R., Hours A., Lesage D., Tabet J.C., Goddard J.P., Gandon V., Cavallo L., Fensterbank L., Malacria M., Nolan S.P.
Gold- and Platinum-Catalyzed Cycloisomerization of Enynyl Esters versus Allenenyl Esters: An Experimental and Theoretical Study.
Chemistry : a European journal. 2009, 15, 3243 -3260. (pdf)

148- Marion N., Lemiere G., Correa A., Costabile C., Ramon R.S., Moreau X., de Fremont P., Dahmane R., Hours A., Lesage D., Tabet J.C., Goddard J.P., Gandon V., Cavallo L., Fensterbank L., Malacria M., Nolan S.P.
Gold- and Platinum-Catalyzed Cycloisomerization of Enynyl Esters versus Allenenyl Esters: An Experimental and Theoretical Study.
Chemistry : a European journal. 2009, 15, 3243 -3260. (pdf)

147- Poater, A.; Cavallo, L.
Probing the Mechanism of O2 Activation by a Copper(I) Biomimetic Complex of a C.H Hydroxylating Copper Monooxygenase.
Inorg. Chem. 2009, 48, 4062-4066. (pdf)

146- Poater, A.; Cosenza, B.; Correa, A.; Giudice, S.; Ragone, F.; Scarano, V.; Cavallo, L.
SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands
Eur. J. Inorg. Chem. 2009, 1759-1766. (pdf)

145- Clavier, H.; Correa, A.; Cavallo, L.; Carmelo-Escudero, E.; Benet-Buchholz, J.; Slawin, A. M. Z.; Nolan, S. P.
[Pd(NHC)(allyl)Cl] Complexes: Synthesis and Determination of the NHC Percent Buried Volume (%V_Bur) Steric Parameter
Eur. J. Inorg. Chem. 2009, 1767-1773 (pdf)

144- Miyake, G.; Caporaso, L.; Cavallo, L.; Chen, E. Y.-X.
Coordination-Addition Polymerization and Kinetic Resolution of Methacrylamides by Chiral Metallocene Catalysts
Macromolecules 2009, 42, 1462-1471. (pdf)

143- Jacobsen, H.; Correa, A.; Poater, A.; Costabile, C.; Cavallo, L.
Understanding the M-(NHC) (NHC = N-heterocyclic carbene) bond.
Coord. Chem. Rev. 2009, 253, 687-703. (pdf)

142- Poater, A.; Cavallo, L.
Simple Ligand Modifications as a Key to Playing with the Stability of Cu(I), Cu(II), and Cu(III) Organometallic Complexes
Inorg. Chem. 2009, 48, 2340-2342. (pdf)

141-        Milano, G.; Guerra, G.
Understanding at molecular level of nanoporous and co-crystalline materials based on syndiotactic polystyrene
Progress in materials science. . 2009, 54(1), 68-88. (pdf)

140-        Xiaoyu Chen, Paola Carbone, Giuseppe Santangelo, Andrea Di Matteo, Giuseppe Milano and Florian Müller-Plathe;
Backmapping coarse-grained polymer models under sheared nonequilibrium conditions
Phys. Chem. Chem. Phys. . 2009, 11, 1977-1988. (pdf) DOI: 10.1039/b817895j.

139-        Daniela Pappalardo, Giuseppe Milano, Massimiliano Mella, Claudio Pellecchia
Reactivity of a cationic alkyl amino-functionalized cyclopentadienyl aluminum compound with olefins: NMR observation and computational investigation of the single propene insertion product into an Al- C bond
Organometallics . 2009, 28, 2554 -2562. (pdf) .

138-        Susana Figueroa-Gerstenmaier, Simona Giudice, Luigi Cavallo, and Giuseppe Milano
A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons.
Phys. Chem. Chem. Phys. . 2009, 11, 3935-3942. (pdf)

2008

137-        Poater, A.; Ribas, X.; Llobet, A.; Cavallo, L.; Solà, M.
Complete Mechanism of Intramolecular Aromatic Hydroxylation through O2 Activation by a Macrocyclic Dicopper(I) Complex.
J. Am. Chem. Soc. 2008, 130, 17710-17717.

136-        Poater, A.; Gallego, A.; Cavallo, L.; Solà, M.
Modelling the structure-property relationships of nanoneedles: a journey towards nanomedicine.
J. Comput. Chem. doi:10.1002/jcc.21041.

135-        Alonso-Moreno, C.; Lancaster, S. J.; Wright, J. A.; Hughes, D. L.; Zuccaccia, C.; Correa, A.; Macchioni, A.; Cavallo, L.; Bochmann, M.
Ligand Mobility and Solution Structures of the Metallocenium Ion Pairs [Me2C(Cp)(fluorenyl)MCH2SiMe3+···X¿] (M = Zr, Hf; X = MeB(C6F5)3, B(C6F5)4)
Organometallics 2008,27, 5474-5487.

134-        Ning, Y.; Caporaso, L.; Correa, A.; Gustafson, L. O.; Cavallo, L.; Chen, E. Y.-X.
Syndioselective MMA Polymerization by Group 4 Constrained Geometry Catalysts: A Combined Experimental and Theoretical Study
Macromolecules 2008,41, 6910-6919.

133-        Pagano, B.; Mattia, C. A.; Cavallo, L.; Uesugi, S.; Giancola, C.; Fraternali, F.
Stability and Cations Coordination of DNA and RNA 14-Mer G-Quadruplexes: A Multiscale Computational Approach
J. Phys. Chem. B 2008,112, 12115-12123.

132-        Poater, A.; Ragone, F.; Giudice, S.; Costabile,C.; Dorta, R.; Nolan, S. P.; Cavallo, L.
Thermodynamics of N-Heterocyclic Carbene Dimerization: the Balance of Sterics and Electronics
Organometallics 2008,27, 2679-2681.

131-        Luan, X.; Mariz, R.; Gatti, M.; Costabile, C.; Poater, A.; Cavallo, L.; Linden, A.; Dorta, R.
Identification and Characterization of a New Family of Catalytically Highly Active Imidazolin-2-ylidenes
J. Am. Chem. Soc. 2008,130, 6848-6858.

130-        Caporaso, L.; Cavallo, L.
Mechanism of Stereocontrol in Methyl Methacrylate Polymerization Promoted by C1-Symmetric Metallocenes
Macromolecules 2008,41, 3439-3445.

129-        Kelly, R.A. III; Clavier, H.; Giudice, S.; Scott, N.M.; Stevens, E.D.; Bordner, J.; Samardjiev, I.; Hoff, C. D.; Cavallo, L.; Nolan, S. P.
Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System
Organometallics 2008,27, 202.

128-        Andrea Correa, Nicolas Marion, Louis Fensterbank, Max Malaria, Steven P. Nolan, and Luigi Cavallo
Golden Carousel in Catalysis: The Cationic Gold-Propargylic Ester Cycle
Angewandte Chemie International Edition 2008,47, 718.  Hot Paper

2007

127-        Correa, A.; Piemontesi, F.; Morini, G.; Cavallo, L.
Key Elements in the Structure and Function Relationship of the MgCl2/TiCl4/Lewis Base Ziegler-Natta Catalytic System
Macromolecules 2007,40(25), 9181-9189.

126-        Chen, X.; Carbone, P.; Cavalcanti, W. L.; Milano, G.; Muller-Plathe, F.
Viscosity and Structural Alteration of a Coarse-Grained Model of Polystyrene under Steady Shear Flow Studied by Reverse Nonequilibrium Molecular Dynamics
Macromolecules ; 2007,40(22), 8087-8095.

125-        Joaquim Mola, Isabel Romero, Montserrat Rodríguez, Fernando Bozoglian, Albert Poater,Miquel Solà, Teodor Parella, Jordi Benet-Buchholz, Xavier Fontrodona,Antoni Llobet
Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and DMSO Ligands
Inorganic Chemistry. ; 2007,46(25), 10707-10716..

124-        Ducere, J.-M.; Cavallo, L.
Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of -Stacking Interactions in Nucleic Acids
J. Phys. Chem. B.; 2007,111(45),13124-13134.

123-        Andrea Correa, Giovanni Talarico and Luigi Cavallo
Regiochemistry of Propene Insertion with Group 4 Polymerization Catalysts from a Theoretical Perspective
Journal of Organometallics Chemistry.; 2007,692(21), 4519-4527.

122-        Fantasia, S., Jacobsen, H., Cavallo, L., Nolan, S. P.
Insertion of a N-Heterocyclic Carbene (NHC) into a Platinum-Olefin Bond
Organometallics.; 2007, 26(24), 5880-5889.

121-        Spyriouni, T., Tzoumanekas, C., Theodorou, D., Mueller-Plathe, F., Milano, G.
Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts: Structure, Thermodynamic Properties, Chain Conformation, and Entanglements
Macromolecules.; 2007,40(10), 3876.

120-        Cavallo, L., Del Piero, S., Ducere, J.-M., Fedele, R., Melchior, A., Morini, G., Piemontesi, F., Tolazzi, M.
Key Interactions in Heterogeneous Ziegler-Natta Catalytic Systems: Structure and Energetics of TiCl4-Lewis Base Complexes
J. Phys. Chem. C.; 2007,111(11), 4412.

119-        Giuseppe Santangelo, Andrea Di Matteo, Florian Mueller Plathe
and Giuseppe Milano
From Mesoscale Back to Atomistic Models: A Fast Reverse-Mapping Procedure for Vinyl Polymer Chains
J. Phys Chem. B.; 2007, 111(11), 2765.

2006

118-        Lucia Caporaso, Josè Gracia-Budrìa, Luigi Cavallo
Stereospecificity in Metallocene Catalyzed Acrylate Polymerizations: The Chiral Orientation of the Growing Chain Selects Its Own Chain End
J. Am. Chem. Soc.; 2006, 128(51), 16649.

117-        Sandeep Pal, Giuseppe Milano, Danilo Roccatano
Synthetic Polymers and Biomembranes How Do They Interact?: Atomistic Molecular Dynamics Simulation Study of PEO in Contact with a DMPC Lipid Bilayer J. Phys. Chem. B ; 2006, 110(51), 26170-26179.

116-        Alexandra R. Albunia, Carmine Gaeta, Placido Neri, Alfonso Grassi, and Giuseppe Milano
Dynamics of Benzene Guest Inside a Self-Assembled Cylindrical Capsule: a combined Solid-State 2H NMR and Molecular Dynamics Simulation Study
J. Phys. Chem. B; 2006 110, 19207.

115-        Correa, A.; Cavallo, L.
The Elusive Mechanism of Olefin Metathesis. A trade between Steric, Electronic and Solvent Effects
J. Am. Chem. Soc. 2006, 128(41) 13352-13353.

114-        Correa, A., Cavallo, L.
Dynamic Properties of Metallocenium Ion-Pairs from Atomistic Simulations
J. Am. Chem. Soc. 2006, 128, 10952

113-        Silvia Díez-González, Andrea Correa, Luigi Cavallo, Steven P. Nolan
(NHC)Copper(I)-Catalyzed [3+2] Cycloaddition of Azides and Mono- or Disubstituted Alkynes
Chemistry-An European Journal 200612(29) 7558

112-        Jacobsen, H.; Correa, A.; Costabile C.; Cavallo, L.
p-Acidity and p-Basicity of N-Heterocyclic Carbene Ligands. A Computational Assessment
J. Organomet. Chem. 2006, 691(21), 4350.

111-        Talarico, G.; Cavallo, L.
Living Propene Polymerization with Bis(phenoxy-imine) Group 4 Metal Catalysts: A Theoretical Study
Kin. Catal. 2006, 47, 289-294.

110-        Correa, A.; Talarico, G.; Cavallo, L.
Molecular Modeling of the Regiochemistry of Olefin Insertion with Single-Site Polymerization Catalysts
Kin. Catal. 2006, 47, 170-175.

109-        Ducéré, J.-M.; Cavallo, L.
Probing the Validity of the -CH₂SiMe₃ Group as a Model of the Growing Chain in Mechanistic Studies of Olefin Polymerization with Group 4 Catalysts
Organometallics 2006, 25, 1431-1433.

108-        Oliva, R.; Cavallo, L.; Tramontano, A.
Accurate energies of hydrogen bonded nucleic acid base pairs and triplets in tRNA tertiary interactions.
Nucleic Acids Res. 2006, 34, 865-879.

107-        Alexandra Albunia, Alfonso Grassi, Giuseppe Milano, Paola Rizzo, Vincenzo Venditto, Pellegrino Musto, Gaetano Guerra
Oriented Nanoporous Host d Phases of Syndiotactic Polystyrene as a Tool foSpectroscopic Investigation of Guest Molecules
Macromol. Symp. 2006 102, 234  

106-        Vincenzo Venditto, Anna de Girolamo del Mauro, Giuseppe Mensitieri, Giuseppe Milano, Pellegrino Musto, Paola Rizzo, Gaetano Guerra
Anisotropic Guest Diffusion in the Crystalline Host Phase of Syndiotactic Polystyrene: Transport Kinetics in Films with Three Different Uniplanar Orientation of the Host Phase
Chemistry of Materials, 2006 18, 2205

105-        Budria, J. G.; Raugei, S.; Cavallo, L.
Structure and Bonding in Monomeric Iron(III) Complexes with Terminal Oxo and Hydroxo Ligands
Inorg. Chem. 2006, 45, 1732-1738.

104-        Jacobsen, H.; Cavallo, L.
Donor-Ligand Effect on the Product Distribution in the Manganese-Catalyzed Epoxidation of Olefins: A Computational Assessment
Organometallics 2006, 25, 177-183.

2005

103-        Cavallo, L.; Correa, A.; Costabile, C.; Jacobsen, H.
Steric and Electronic Effects in the Bonding of N-Heterocyclic Ligands to Transition Metals.
J. Organomet. Chem. 2005 , 690 , 5407.

102-        Albunia, A. R.; Milano, G.; Venditto, V.; Guerra, G.
A clear Cut Experimental Method to Discriminate between In-Plane and Out-of-Plane Molecular Transition Moments
J. Am. Chem. Soc , 2005 , 127 2485.

101-        Giuseppe Milano, Florian Mueller-Plathe
Mapping Atomistic Simulations to Mesoscopic Models: A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains
J. Phys. Chem. B , 2005 , 109, 18609.

100-        Milano, G.; Guerra, G.; Mazzeo, M.; Pellecchia, C.; Cavallo, L.
(E)-(Z) Selectivity in the Polymerization of 2-Butene Promoted by Ni(II) Brookhart-Type Catalysts
Macromolecules, 2005, 38, 2072.

99-        Scott, N. M.; Dorta, R; Stevens, E. D.; Correa, A.; Cavallo, L.; Nolan, S. P.
Interaction of a Bulky N-Heterocyclic Carbene Ligand with Rh(I) and Ir(I). Double C-H Activation and Isolation of Bare 14-Electron Rh(III) and Ir(III) Complexes.
J. Am. Chem. Soc., 2005, 127, 3516.

98-        Guerra, G.; Corradini, P.; Cavallo, L.
Molecular Modeling of Stereo- and Regioselectivity of Group 4 Heterocenes in the Polymerization of Propene
Macromolecules, 2005, 38, 3973.

97-        De Simone A., Corrie J. E., Cavallo L.
Theoretical calculations on rhodamines and MD characterization of the rhodamine-labeled N-lobe of troponin C
Biophys. J., 2005, 88, 402A Part 2 Suppl. S.

96-        Giuseppe Milano, Christophe Daniel, Vincenzo Venditto, Paola Rizzo, Gaetano Guerra, Pellegrino Musto, Giuseppe Mensitieri.
Thermoplastic Molecular Sieves: New Polymeric Materials for Molecular Packaging
in “New Polymeric Materials” Chap. 13, p 171 Edited by L. S. Korugic-Karasz, W. J. MacKnight, E. Martuscelli ACS Books, Washington DC, 2005.

95-        Giuseppe Milano, Sylvain Goudeau, Florian Mueller-Plathe
Multicentred Gaussian-Based Potentials for Coarse-Grained Polymer Simulations: Linking Atomistic and Mesosc.opic Scales
J. Polymer. Science Part B: Polymer Physics, 2005, 43, 871.

94-        Gaetano Guerra, Alexandra Albunia, Christophe Daniel, Giuseppe Milano, Paola Rizzo, Vincenzo Venditto
Host-Guest Interactions, Guest Dynamics and Morphology in Syndiotactic Polystyrene Nanoporous and Clathrate Crystalline Phases
in “Structure and Dynamics in Macromolecular Systems with Specific Interactions” pp 91-100 Ed. K. Adachi, T. Sato Osaka University Press, Osaka 2005.

93-        Vincenzo Venditto, Giuseppe Milano, Anna De Girolamo del Mauro, Gaetano Guerra, Jun Mochizuchi, Hideyuchi Itagaky
Orientation and Microenvironment of Naftalene Guest in the Host Nanoporous Phase of Syndiotactic Polystyrene
Macromolecules, 2005, 38, 3696.

92-        Giuseppe Milano, Gaetano Guerra, Mina Mazzeo, Claudio Pellecchia, Luigi Cavallo
(E)-(Z) Selectivity in the Polymerization of 2-Butene Promoted by Ni(II) Brookhart-Type Catalysts
Macromolecules, 2005,38, 2072.

2004

91-        Talarico, G.; Busico, V.; Cavallo, L.
Living" Propene Polymerization with Bis(phenoxyimine) Group 4 Metal Catalysts: New Strategies and Old Concepts
Organometallics, 2004, 23, 5989.

90-        Giuseppe Milano, Florian Mueller-Plathe
Cyclohexane-Benzene Mixtures: Thermodynamics and Structure from Atomistic Simulations
J. Phys. Chem. B, 2004, 108, 7415.

89-        Correa, A.; Talarico, G.; Morini, G.; Cavallo, L.
Molecular Modeling of MgCl2 Supported Ziegler-Natta Catalysts
In: "Current Achievements on Heterogeneous Olefin Polymerization Catalysts Terano, M. Ed, Sankeisha Co. Ltd: Nagoya, Japan, 2004, p44.

88-        Costabile, C.; Cavallo, L.
Origin of Enantioselectivity in the Asymmetric Ru-Catalyzed Metathesis of Olefins
J. Am. Chem. Soc., 2004, 126, 9592.

87-        Giuseppe Milano
Statistical Physics of Polymers An Introduction. Kawakatsu, Toshihiro.
Soft Materials, 2004, 2, 215.

86-        Cavallo, L.; Moore, M. H.; Corrie, J. E. T.; Fraternali, F.
Quantum Mechanics Calculations on Rhodamine Dyes Require Inclusion of Solvent Water for Accurate Representation of the Structure
J. Phys. Chem. A, 2004, 108, 7744.

85-        Cavallo, L.; Macchioni, A.; Zuccaccia, C.; Zuccaccia, D.; Orabona, I.; Ruffo, F.
Neutral Square-Planar Olefin/Alkyl Platinum(II) Complexes Containing a N,N'-Imino-Amide Ligand. Experimental and Theoretical Evidence of Relevant p-Back-Donation in the Platinum-Olefin Bond
Organometallics, 2004, 23, 2137.

84-        Jacobsen, H.; Cavallo, L.
Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functional
Phys. Chem. Chem. Phys., 2004, 6, 3747.

83-        Viciu, M. S.; Navarro, O.; Germaneau, R. F.; Kelly, R. A., III; Sommer, W.; Marion, N.; Stevens, E. D.; Cavallo, L.; Nolan, S. P.
Synthetic and Structural Studies of (NHC)Pd(allyl)Cl Complexes (NHC = N-heterocyclic carbene)
Organometallics, 2004, 23, 1629.

82-        Corradini, G.; Guerra, G.; Cavallo, L.
Do New Century Catalysts Unravel the Mechanism of Stereospecificity of Old Ziegler-Natta Catlysts ?
Acc. Chem. Res., 2004, 37, 231.

81-        Cavallo, L.; Jacobsen, H.
Toward a Catalytic Cycle for the Mn-Salen Mediated Alkene Epoxidation: A Computational Approach
Inorg. Chem., 2004, 43, 2175.

80-        Costabile, C. Milano, Cavallo, L.; Longo, P.; Guerra, G.; Zambelli, A.
Stereoselectivity and Chemoselectivity in Ziegler-Natta Polymerization of Conjugated Dienes. 2. Mechanism for 1,2 Syndiotactic Polymerization of Diene Monomers with High Energy s-cis h4 Coordination
Polymer, 2004, 45, 465.

2003

79-        Corradini, P.; Guerra, G.; Cavallo, L.
Chirality of catalysts for stereospecific polymerizations.
Top. Stereochem., 2003, 24, 1.

78-        Longo Pasquale; Pragliola Stefania; Milano Giuseppe; Guerra Gaetano
E Stereoregular 1,1 and 1,3 Constitutional Units from 1,3-Butadiene in Copolymerizations Catalyzed by a Highly Hindered C2 Symmetric Metallocene
Journal of the American Chemical Society, 2003, 125, 4799.

77-        Hillier, A. C.; Sommer, W. J.; Yong, B. S.; Petersen, J. L.; Cavallo, L.; Nolan, S. P.
A Combined Experimental and Theoretical Study Examining the Binding of N-Heterocyclic Carbenes (NHC) to the Cp*RuCl (Cp* = h5-C5Me5) Moiety: Insight into Stereoelectronic Differences between Unsaturated and Saturated NHC Ligands
Organometallics, 2003, 22, 4322.

76-        Longo Pasquale; Mariagrazia Napoli,Pragliola Stefania; Chiara Costabile, Milano Giuseppe; Guerra Gaetano.
Butadiene insertion and Constitutional Units in Ethene Copolymerizations by C2-Symmetric Metallocenes
Macromolecules, 2003, 36, 9067.

75-        Alexandra R. Albunia, Sergio Di Masi, Paola Rizzo, Giuseppe Milano, Pellegrino Musto, Gaetano Guerra.
Chlorinated Guest Orientation and Mobility in Chlatrate Structures Formed with Syndiotactic Polystyrene
Macromolecules, 2003, 36, 8695.

74-        Cavallo, L. Jacobsen, H.
Electronic Effects in (salen)Mn-Based Epoxidation Catalysts
J. Org. Chem., 2003, 68, 6202.

73-        Cavallo, L.
Origin of Stereoselectivity in 1-Alkenes Polymerization with Old and New Catalysts
Chim. Nouv., 2003, 83, 120.

72-        Fraternali, F.; Cavallo, L.; Musco, G.
Effects of Pathological Mutations on the Stability of a Conserved Amino Acid Triad in Retinoschisin
FEBS Letters, 2003, 54, 21.

71-        Cavallo, L.; Kleinjung, J.; Fraternali, F.;
POPS: a fast algorithm for solvent accessible surface areas at atomic and residue level
Nucl. Acid Res., 2003, 31, 3364.

70-        Corradini, G.; Guerra, G.; Cavallo, L.
Stereoselettività nella Catalisi Ziegler-Natta
Chim. Ind., 2003, 85, 41.

69-        Cavallo, L. Jacobsen, H.
Transition Metal Mediated Epoxidation as Test Case for the Performance of Different Density Functionals: A Computational Study
J. Phys. Chem. A, 2003, 107, 5466.

68-        Talarico, G.; Busico, V.; Cavallo, L.
Origin of the Regiochemistry of Propene Insertion at Octahedral Column 4 Polymerization Catalysts: Design or Serendipity ?
J. Am. Chem. Soc., 2003, 125, 7172.

67-        Cavallo, L.; Jacobsen, H.
Manganese-Salen Complexes as Oxygen-Transfer Agents in Catalytic Epoxidations A Density Functional Study of Mechanistic Aspects
Eur. J. Inorg. Chem., 2003, 892.

2002

66-        Milano, Giuseppe; Guerra, Gaetano; Mueller-Plathe, Florian.
Anisotropic Diffusion of Small Penetrants in the d Crystalline Phase of Syndiotactic Polystyrene: A Molecular Dynamics Simulation Study
Chemistry of Materials, 2002, 14, 2977.

66-        Cavallo, L.
Olefin polymerization by early transition metal catalysts
In:"Catalysis by Metal Complexes", Vol. 25 (Computational Modeling of Homogeneous Catalysis) Maseras, F.; Lledós, A. Eds., Kluwer Academic Publishers, Dordrecht, 2002, p 23-56.

65-        Milano, G.; Cavallo, L.; Guerra, G.
Site Chirality as a Messenger in Chain-End Stereocontrolled Propene Polymerization.
J. Am. Chem. Soc. , 2002, 124, 13368.

64-        Lamberti, M.; Milano, G.; Cavallo, L.; Guerra, G.; Pellecchia, C.
Mechanism of syndiospecific polymerization of propene promoted by bis(phenoxyimine) titanium catalysts.
Polym. Mat. Sci. Eng., 2002, 87, 44.

63-        Pragliola, Stefania; Milano, Giuseppe; Guerra, Gaetano; Longo, Pasquale
Stereoselective Cyclopropanation by Cyclocopolymerization of Butadiene
Journal of the American Chemical Society, 2002,124, 3502.

62-        Cavallo, L.; Talarico, G.
Molecular modeling of regioselectivity in the propene polymerization with early transition metals.
Polym. Mat. Sci. Eng., 2002, 87, 38.

61-        Fraternali, F.; Cavallo, L.
Parameter optimized surfaces (POPS): analysis of key interactions and conformational changes in the ribosome.
Nucl. Acids Res., 2002, 30, 2950.

60-        Talarico, G.; Blok, A. N. J.; Woo, T. K.; Cavallo, L.
Comparison of ab Initio and DFT Methods for Studying Chain Propagation and Chain Termination Processes with Group 4 Polymerization Catalysts. 1. The ansa-Bis(cyclopentadienyl)zirconium Catalyst.
Organometallics, 2002, 21, 4939.

59-        Cavallo, L.
Mechanism of Ruthenium-Catalyzed Olefin Metathesis Reactions from a Theoretical Perspective
J. Am. Chem. Soc., 2002, 124, 8965.

58-        Milano, G.; Fiorello, G.; Guerra, G.; Cavallo, L.
A Possible Unified Mechanism of Like and Unlike Chain-End Stereocontrol for Primary Propene-Coordinated Polymerizations.
Macromol. Chem. Phys., 2002, 203, 1564.

57-        Sessa, Irene; Ferro, Dino Romano; Grisi, Fabia; Liguori, Dario; Milano, Giuseppe; Zambelli, Adolfo
Stereochemical pseudohexad 13C NMR resonances and regioregular propylene/ethylene copolymers
Macromolecular Chemistry and Physics, 2002, 203, 2604.

56-        Rizzo, Paola; Albunia, Alexandra R.; Milano, Giuseppe; Venditto, Vincenzo; Guerra, Gaetano; Mensitieri, Giuseppe; Di Maio, Luciano.
Crystalline orientation and molecular transport properties in nanoporous syndiotactic polystyrene films
Macromolecular Symposia, 2002, 85, 65.

2001

55-        Cavallo, L.; Solà , M.
A Theoretical Study of Steric and Electronic Effects in the Rhodium Catalyzed Carbonylation Reactions
J. Am. Chem. Soc., 2001, 123, 12294.

54-        Costabile, C.; Milano, G.; Cavallo, L.; Guerra, G.
Stereoselectivity and Chemoselectivity in Ziegler-Natta Polymerizations of Conjugated Dienes. 1. Monomers with Low-Energy s-Cis h4 Coordination
Macromolecules, 2001, 34, 795.

53-        Milano, G.; Guerra, G.; Cavallo, L.
Ab Initio and Molecular Mechanics Study of Conformational Selectivity of Chlorinated Compounds Adsorbed in the Clathrate Phase of Syndiotactic Polystyrene. The Role of Electrostatic Host-Guest Interactions.
Macromol. Theory Simul., 2001, 10, 349.

52-        Minieri, G.; Corradini, P.; Guerra, G.; Zambelli, A.; Cavallo, L.
A Theoretical Study of Syndiospecific Styrene Polymerization with Cp-based and Cp-free Titanium Catalysts. 2) Mechanism of Chain-End Stereocontrol
Macromolecules, 2001, 34, 5379.

51-        Milano, G.; Venditto, V.; Guerra, G.; Cavallo, L.;. Ciambelli, P.; Sannino, D.
Shape and Volume of Cavities in Thermoplastic Molecular Sieves Based on Syndiotactic Polystyrene
Chem. Mater., 2001, 13, 1506.

50-        Moscardi, G.; Resconi, L.; Cavallo, L.
Propene Polymerization with the Isospecific, Highly Regioselective rac-Me2C(3-t-Bu-1-Indenyl)2ZrCl2/MAO Catalyst. 2. A Combined DFT/MM Analysis of Chain Propagation and Chain Release Reactions
Organometallics, 2001, 20, 1918.

49-        Minieri, G.; Corradini, P.; Zambelli, A.; Guerra, G.; Cavallo, L.
A Theoretical Study of Syndiospecific Styrene Polymerization with Cp-based and Cp-free Titanium Catalysts. 1) Mechanism of Chain Propagation
Macromolecules, 2001, 34, 2459.

48-        Jacobsen, H.; Cavallo, L.
A Possible Mechanism for the Enantioselectivity in the Chiral Epoxidation of Olefins with Mn-salen Catalysts
Chem. Eur. J., 2001, 7, 800.

47-        Cavallo, L.; Minieri, G.; Corradini, P.; Zambelli, A.; Guerra, G.
A Density Functional Study of the Syndiotactic-Specific Polymerization of Styrene
In: "Organometallic Catalysts and Olefin Polymerization, Catalysts for a New Millennium"
Blom, R.; Follestad, A.; Rytter, E.; Tilset, M.; Ystenes, Y. Eds., Springer-Verlag: Berlin, 2001, pp 300.

2000

46-        Monaco, G.; Toto, M.; Guerra, G.; Corradini, P.; Cavallo, L.
Geometry and Stability of Titanium Chloride Species Adsorbed on the (100) and (110) Cuts of the MgCl2 Support of the Heterogeneous Ziegler-Natta Catalysts
Macromolecules, 2000, 33, 8953.

45-        Longo, P.; Grisi, F.; Guerra, G.; Cavallo, L.
Reactivity of Z and E Isomers, Growing Chain Isomerization, and Chain Transfer Reactions in Ethene/2-Butene Copolymerization by Metallocene-Based Catalysts
Macromolecules, 2000, 33, 4647.

44-        Cavallo, L.; Corradini, P.; Grisi, F.; Longo, P.; Guerra, G.
E-Z selectivity and growing chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes
Polym. Prep., 2000, 41, 395.

43-        Milano, G.; Guerra, G.; Pellecchia, C.; Cavallo, L.
Mechanism of Unlike Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-type Nickel(II) Catalysts
Organometallics, 2000, 19, 1343.

42-        Resconi, L.; Cavallo, L.; Fait, A.; Piemontesi, F.
Selectivity in Propene Polymerization with Metallocene Catalysts
Chem. Rev., 2000, 100, 1253.

41-        Guerra, G.; Milano, G.; Venditto, V.; Musto, P.; De Rosa, C.; Cavallo, L.
Thermoplastic Molecular Sieves
Chem. Mater., 2000, 12, 363.

40-        Cavallo, L.; Cucciolito, M. E.; De Martino, A.; Giordano, F.; Orabona, I.; Vitagliano, A.
Stereoselectivity and Chiral Recognition in Copper(I) Olefin Complexes with a Chiral Diamine
Chem. Eur. J., 2000, 6, 1127.

39-        Toto, M.; Morini, G.; Guerra, G.; Corradini, P.; Cavallo, L.
Influence of 1,3-Diethers on the Stereospecificity of Propene Polymerization by Supported Ziegler-Natta Catalysts. A Theoretical Investigation on their Adsorption on (110) and (100) Lateral Cuts of MgCl2 Platelets
Macromolecules, 2000, 33, 1134.

38-        Cavallo, L.; Jacobsen, H.
Radical Intermediates in the Jacobsen-Katsuki Epoxidation
Angew. Chem. Int. Ed., 2000, 39, 589.

37-        Corradini, L.; Cavallo, L.; Guerra, G.
Molecular Modeling Studies on Stereospecificity and Regiospecificity of Propene Polymerization by Metallocenes.
In: "Metallocene Based Polyolefins, Preparation, Properties and Technology"
Scheirs, J. and Kaminsky, W., Eds.; John Wiley & Sons: New York, 2000; Vol. 2, pp 3.

1999

36-        Guerra, G.; Longo, P.; Corradini, P.; Cavallo, L.
E-Z Selectivity in 2-butene Copolymerization by Group 4 Metallocenes. A Combined Density Functional Theory and Molecular Mechanics Study
J. Am. Chem. Soc., 1999, 121, 8651.

35-        Guerra, G.; Milano, G.; Venditto, V.; Loffredo, F.; De Ballesteros Ruiz , O.; Cavallo, L.; De Rosa, C.
Chemical Separations by Nanoporous Crystalline Samples of Syndiotactic Polystyrene
Macromol. Symp., 1999, 138, 131.

34-        Woo, T. K.; Margl, P. M.; Deng, L.; Cavallo, L.; Ziegler, T.
Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis
ACS Symp. Ser. (Transition State Modeling for Catalysis), 1999, 721, 173.

33-        Woo, T. K.; Margl, P. M.; Deng, L.; Cavallo, L.; Ziegler, T.
Towards More Realistic Computational Modeling of Homogeneous Catalysis by Density Functional Theory: Combined QM/MM and Ab Initio Molecular Dynamics
Catal. Today , 1999, 50, 479.

32-        Cavallo, L.
Insertion of Imine into Palladium-Methyl and Palladium-Acyl Bonds. A Density Functional Study
J. Am. Chem. Soc., 1999, 4238, 4238.

1998

31-        Cavallo, L.; Woo, T. K.; Ziegler, T.
A Combined QM/MM Study of Ligand Substitution Enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2Cl Systems
Can. J. Chem., 1998, 76, 1457.

30-        Milano, G.; Guerra, G.; Cavallo, L.
A Preliminary Study of Host-Guest Interactions in Polymeric Clathrates. An Ab Initio Study of the Model Complexes Benzene/X2 (X = F, Cl, Br, I)
Eur. J. Inorg. Chem., 1998, 1513.

29-        Woo, T. K.; Cavallo, L.; Ziegler, T.
Implementation of the IMOMM Methodology for Performing Combined QM/MM Molecular Dynamics Simulations and Frequency Calculations
Theor. Chem. Acc., 1998, 100, 307.

28-        Toto, M.; Cavallo, L.; Corradini, P.; Moscardi, G.; Resconi, L.; Guerra, G.
Influence of p-Ligand Substitutions on the Regiospecificity and Stereospecificity in Isospecific Zirconocenes for Propene Polymerization. A Molecular Mechanics Analysis
Macromolecules, 1998, 31, 3431.

27-        Cavallo, L.; Fraternali, F.
A Molecular Dynamics Study of the First Five Generations of Poly(Propylene Imine) Dendrimers Modified with N-tBoc-L-Phenylalanine
Chem. Eur. J., 1998, 4, 927.

26-        Cavallo, L.; Guerra, G.; Corradini, P.
Mechanisms of Propagation and Termination Reactions in Classical Heterogeneous Ziegler-Natta Catalytic Systems: A Nonlocal Density Functional Study
J. Am. Chem. Soc., 1998, 120, 2428.

1997

25-        Guerra, G.; Cavallo, L.; Corradini, P.; Longo, P.; Resconi, L.
Relationship between Regiospecificity and Type of Stereospecificity in Propene Polymerization with Zirconocene-Based Catalysts
J. Am. Chem. Soc., 1997, 119, 4394.

24-        Guerra, G.; Cavallo, L.; Corradini, P.; Fusco, R.
Molecular Mechanics and Stereospecificity in Ziegler-Natta 1,2 and Cis-1,4 Polymerizations of Conjugated Dienes
Macromolecules, 1997, 30, 678.

23-        Deng, L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T.
The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study
J. Am. Chem. Soc., 1997, 119, 6177.

1996

22-        Guerra, G.; Cavallo, L.; Moscardi, G.; Vacatello, M.; Corradini, P.
Backskip of the Growing Chain at Model Complexes for the Metallocene Polymerization Catalysis
Macromolecules, 1996, 26, 4834.

21-        Cavallo, L.; Corradini, P.; Guerra, G.; Resconi, L.
Doubly Bridged ansa-Zirconocenes Based on the Norbornadiene Skeleton: A Quantum Mechanical and Molecular Mechanics Study
Organometallics, 1996, 15, 2254.

20-        Cavallo, L.; Guerra, G.; Corradini, P.
Molecular Mechanics Analysis and Oscillating Stereocontrol for the Propene Polymerization with Metallocene-Based Catalysts
Gazz. Chim. Ital., 1996, 126, 463.

19-        Guerra, G.; Cavallo, L.; Corradini, P.; Longo, P.; Resconi, L
Dependence of the regiospecificity on the type of stereospecificity in propene polymerization with catalytic systems based on zirconocenes
Polym. Prep., 1996, 37, 469.

18-        Musso, E.; Di Serio, M.; Tesser, R.; Cavallo, L.; Basile, G.; Santacesaria, E.
Vapour Pressures of Fluorocabons in Polyols, Polyamines and Polycarboxyls
J. Fluor. Chem., 1996, 78, 167.

17-        Cavallo, L.; Guerra, G.
A Density Functional and Molecular Mechanics Study of b-Hydrogen Transfer in Homogenous Ziegler-Natta Catalysis
Macromolecules , 1996, 29, 2729.

16-        Cavallo, L.; Corradini, P.; Guerra, G.
Molecular mechanics analysis and oscillating stereocontrol for the propene polymerization with metallocene-based catalysts
Polym. Mat. Sci. Eng., 1996, 74, 421.

1995

15-        Corradini, P.; Guerra, G.; Cavallo, L.; Moscardi, G.; Vacatello, M.
Models for the Explanation of the Stereospecific Behaviour of Ziegler-Natta Catalysts
Fink, G., Muehlhaupt, R. and Brintzinger, H. H., Eds.; Springer-Verlag: Berlin, 1995, pp 237.

14-        Cavallo, L.; Guerra, G.; Moscardi, G.; Corradini, P.
Molecular mechanics analysis on the stereospecificity of unsymmetric ansa-zirconocene complexes with chiral ethylene bridges for the homogeneous ziegler-natta polymerization
, 1995, 73, 465.

13-        De Ballesteros Ruiz, O.; Cavallo, L.; Auriemma, F.; Guerra, G.
Conformational Analysis of Poly(methylene-1,3-cyclopentane) and Chain Conformation in the Crystalline Phase
Macromolecules, 1995, 28, 7355.

12-        Guerra, G.; Corradini, P.; Cavallo, L.; Vacatello, M.
Molecular Mechanics and Mechanisms of Regulation of the Stereospecificity in Ziegler-Natta Catalysis
Makromol. Chem. Makromol. Symp., 1995, 89, 307.

11-        V. Barone, G. Milano, L. Orlandini and C. Adamo
Proton Transfer in ground and excited electronic states of 2,2Â’bipyridil-3,3Â’diol: a semiempirical study
J.Chem Soc. Perkin Trans, 1995, 2 ,1141.

1994

10-        Guerra, G.; Cavallo, L.; Moscardi, G.; Vacatello, M.; Corradini, P.
Enantioselectivity in the Regioirregular Placements and Regiospecificity in the Isospecific Polymerization of Propene with Homogeneous Ziegler-Natta Catalysts
J. Am. Chem. Soc., 1994, 116, 2988.

1993

9-        Guerra, G.; Cavallo, L.; Venditto, V.; Vacatello, M.; Corradini, P.
Molecular Mechanics and the Polymerization Mechanism of Homogeneous and Heterogeneous Ziegler-Natta Catalysts
Makromol. Chem. Makromol. Symp., 1993, 69, 237.

8-        Ziegler, T.; Cavallo, L.; Berces, A.
A Density Functional Study on the Electronic and Molecular Structure of the Hydroformylation Catalyst HCo(CO)3
Organometallics, 1993, 12, 3586.

7-        Cavallo, L.; Guerra, G.; Corradini, P.; Resconi, L.; Waymouth, R. M.
Model Catalytic Sites for Olefin Polymerization and Diastereoselectivity in the Cyclopolymerization of 1,5-Hexadiene
Macromolecules, 1993, 26, 260.

1992

6-        Corradini, P.; Busico, V.; Cavallo, L.; Guerra, G.; Vacatello, M.; Venditto, V.
Structural Analogies between Homogeneous and Heterogeneous Catalysts for the Stereospecific Polymerization of 1-Alkenes
J. Mol. Catal., 1992, 74, 433.

1991

5-        Cavallo, L.; Guerra, G.; Corradini, P.; Vacatello, M.
A Model for the Homogeneous Isospecific Ziegler-Natta Polymerization of Olefins. Enantioselectivity in the Deuteration and Deuteriooligomerization of 1-Alkenes
Chirality, 1991, 3, 299.

4-        Cavallo, L.; Corradini, P.; Guerra, G.; Vacatello, M.
A Possible Model for the Stereospecificity in the Syndiospecific Polymerization of Propene with Group 4a Metallocenes
Macromolecules, 1991, 24, 1784.

3-        Cavallo, L.; Corradini, P.; Guerra, G.; Vacatello, M.
On the Effects of Methyl Substituents on the Chelating Ligands in Models for Homogeneous Isospecific Ziegler-Natta Catalysis
Polymer, 1991, 32, 1329.

1989

2-        Cavallo, L.; Corradini, P.; Vacatello, M.
Helical Conformations and Conformational Stability of Isotactic Poly(Triphenylmethyl Metacrylate)
Polym. Commun., 1989, 30, 236.

1-        Cavallo, L.; Guerra, G.; Oliva, L.; Vacatello, M.; Corradini, P.
Steric Control in the Initiation Step of the Isospecific Homogeneous Ziegler-Natta Polymerization of Propene and 1-Butene
Polym. Commun., 1989, 30, 16.