M. C. Michelini

发表

On the Use of Density Functional Theory in the Study of Metal-Ligand Interactions. Some Studied Cases

N. Russo, M. Toscano, M. Putz, 2003 .

The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

N. Russo, M. Toscano, I. Rivalta, 2007 .

How can uranium ions (U+, U2+) activate the O-H bond of water in the gas phase?

N. Russo, E. Sicilia, M. C. Michelini, 2006, Angewandte Chemie.

Theoretical Study of Two-State Reactivity of Transition Metal Cations: The “Difficult” Case of Iron Ion Interacting with Water, Ammonia, and Methane

N. Russo, J. M. Ugalde, S. Chiodo, 2004 .

Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation

I. Rivalta, E. Sicilia, M. C. Michelini, 2008 .

Insertion Reaction of Mn+ Bare Metal Cation into the N−H and C−H Bonds of Ammonia and Methane

N. Russo, E. Sicilia, M. C. Michelini, 2002 .

Density functional study of ammonia activation by late first-row transition metal cations.

N. Russo, E. Sicilia, M. C. Michelini, 2004, Inorganic chemistry.

Theoretical and experimental investigation on the oxidation of gallic acid by sulfate radical anions.

N. Russo, M. Gonzalez, D. Mártire, 2008, The journal of physical chemistry. A.

Gas-phase uranyl, neptunyl, and plutonyl: hydration and oxidation studied by experiment and theory.

J. Marçalo, J. Gibson, M. C. Michelini, 2012, Inorganic chemistry.

Activation of carbon dioxide by a terminal uranium-nitrogen bond in the gas-phase: a demonstration of the principle of microscopic reversibility.

P. Armentrout, J. Gibson, M. C. Michelini, 2016, Physical chemistry chemical physics : PCCP.

Density functional study of small Nin clusters, with n=2–6, 8, using the generalized gradient approximation

R. P. Diez, A. Jubert, M. C. Michelini, 2001 .

A DENSITY FUNCTIONAL STUDY OF SMALL NICKEL CLUSTERS

R. P. Diez, A. Jubert, M. C. Michelini, 1998 .

Gas-phase reaction studies of dipositive hafnium and hafnium oxide ions: generation of the peroxide HfO2(2+).

Célia Lourenço, J. Marçalo, J. Gibson, 2012, The journal of physical chemistry. A.

Gas-phase reactions of molecular oxygen with uranyl(V) anionic complexes-synthesis and characterization of new superoxides of uranyl(VI).

J. Marçalo, J. Gibson, Yu Gong, 2015, The journal of physical chemistry. A.

Dissociation of gas-phase bimetallic clusters as a probe of charge densities: the effective charge of uranyl.

J. Marçalo, J. Gibson, M. C. Michelini, 2014, The journal of physical chemistry. A.

Synthesis and properties of uranium sulfide cations. An evaluation of the stability of thiouranyl, {S═U═S}2+.

C. Pereira, J. Marçalo, J. Gibson, 2013, Inorganic chemistry.

Proton transfer in Th(IV) hydrate clusters: a link to hydrolysis of Th(OH)(2)(2+) to Th(OH)(3)(+) in aqueous solution.

J. Gibson, M. C. Michelini, Philip X. Rutkowski, 2013, The journal of physical chemistry. A.

On the origins of faster oxo exchange for uranyl(V) versus plutonyl(V).

J. Marçalo, J. Gibson, M. C. Michelini, 2012, Journal of the American Chemical Society.

Theoretical and structural studies on mechanism of the Stec reaction

N. Russo, S. Alcaro, L. Wozniak, 2012 .

Activation of methane by the iron dimer cation. A theoretical study.

N. Russo, I. Rivalta, S. Chiodo, 2006, The journal of physical chemistry. A.

Mechanistic aspects of the reaction of Th+ and Th2+ with water in the gas phase.

N. Russo, E. Sicilia, M. C. Michelini, 2008, Inorganic chemistry.

Gas-phase lanthanide chloride clusters: relationships among ESI abundances and DFT structures and energetics.

J. Gibson, M. C. Michelini, Philip X. Rutkowski, 2012, Physical chemistry chemical physics : PCCP.

Density functional calculations of Ni5 and Ni6 clusters

R. P. Diez, A. Jubert, M. C. Michelini, 1999 .

Density Functional Theory Performance in Metal Containing Systems: Some Representative Cases

N. Russo, M. Toscano, T. Marino, 2004 .

Syntheses, crystal structure and ab initio calculations of two new phosphoric triamides

R. P. Diez, K. Gholivand, M. C. Michelini, 2005 .

Synthesis and hydrolysis of gas-phase lanthanide and actinide oxide nitrate complexes: a correspondence to trivalent metal ion redox potentials and ionization energies.

Célia Lourenço, M. Conceição Oliveira, J. Marçalo, 2015, Physical chemistry chemical physics : PCCP.

Activation of gas-phase uranyl: from an oxo to a nitrido complex.

J. Gibson, Yu Gong, M. C. Michelini, 2014, The journal of physical chemistry. A.

The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study

N. Russo, M. Toscano, T. Marino, 2012, Theoretical Chemistry Accounts.

Formation of bare UO2(2+) and NUO(+) by fragmentation of gas-phase uranyl-acetonitrile complexes.

M. V. van Stipdonk, J. Gibson, M. C. Michelini, 2014, The journal of physical chemistry. A.

Synthesis and Hydrolysis of Uranyl, Neptunyl, and Plutonyl Gas-Phase Complexes Exhibiting Discrete Actinide–Carbon Bonds

T. Corcovilos, J. Martens, G. Berden, 2016 .

Hydration of gas-phase ytterbium ion complexes studied by experiment and theory

N. Russo, J. Marçalo, J. Gibson, 2011 .

Gas-phase chemistry of actinides ions: new insights into the reaction of UO+ and UO2+ with water.

N. Russo, E. Sicilia, M. C. Michelini, 2007, Journal of the American Chemical Society.

Topological insights into the nature of the halogen-carbon bonds in dimethylhalonium ylides and their cations.

C. Mota, A. Jubert, M. C. Michelini, 2008, The journal of physical chemistry. A.

Energetic and topological analyses of the oxidation reaction between Mon (n = 1, 2) and N2O

Nino Russo, Maria Del Carmen Michelini, Mohammad Esmaïl Alikhani, 2005, J. Comput. Chem..

Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules

Nino Russo, Maria Del Carmen Michelini, Mohammad Esmaïl Alikhani, 2004, J. Comput. Chem..

Electrospray production and collisional dissociation of lanthanide/methylsulfonyl anion complexes: Sulfur dioxide anion as a ligand

J. Gibson, Yu Gong, M. C. Michelini, 2015 .

The electronic states of Fe2

N. Russo, J. M. Mercero, E. Sicilia, 2003 .

Theoretical study of the effect of hydrogen adsorption on the activation of supported rhodium catalysts

G. Estiu, A. Jubert, M. C. Michelini, 1995 .

Gas-phase reactions of the bare Th2+ and U2+ ions with small alkanes, CH4, C2H6, and C3H8: experimental and theoretical study of elementary organoactinide chemistry.

N. Russo, J. Marçalo, J. Gibson, 2011, Journal of the American Chemical Society.

Two State Reactivity Paradigm in Catalysis. The Example of XH (X = O, N, C) and CC Bonds Activation Mediated by Transition Metal Compounds

I. Rivalta, E. Sicilia, M. C. Michelini, 2008 .

On the Nature of the CP Bond in Phosphaalkynes.

N. Russo, M. Lucas, E. Sicilia, 2008, Journal of chemical theory and computation.

A first step to the rational design of an organometallic catalyst: RhxHySnz (CH3)n

G. Estiu, A. Jubert, M. C. Michelini, 1997 .

Topological analysis of the reaction of uranium ions (U+, U2+) with N2O in the gas phase.

N. Russo, B. Silvi, M. Alikhani, 2008, Journal of Physical Chemistry A.

Potential Energy Surfaces for Metal‐Assisted Chemical Reactions

N. Russo, M. Toscano, T. Marino, 2009 .

Gas-phase lanthanide chloride clusters: relationships among ESI abundances and DFT structures and energetics.

J. Gibson, M. C. Michelini, P. Rutkowski, 2012, Physical Chemistry, Chemical Physics - PCCP.