Leonardo Bernasconi
Leonardo Bernasconi
Verified email at pitt.edu
Cited by
Cited by
Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction
J Blumberger, L Bernasconi, I Tavernelli, R Vuilleumier, M Sprik
Journal of the American Chemical Society 126 (12), 3928-3938, 2004
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems
L Bernasconi, M Sprik, J Hutter
The Journal of chemical physics 119 (23), 12417-12431, 2003
Multipoles and interaction potentials in ionic materials from planewave-DFT calculations
A Aguado, L Bernasconi, S Jahn, PA Madden
Faraday discussions 124, 171-184, 2003
The Role of Equatorial and Axial Ligands in Promoting the Activity of Non‐Heme Oxidoiron (IV) Catalysts in Alkane Hydroxylation
L Bernasconi, MJ Louwerse, EJ Baerends
European journal of inorganic chemistry 2007 (19), 3023-3033, 2007
Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
L Bernasconi, M Sprik, J Hutter
Chemical physics letters 394 (1-3), 141-146, 2004
Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO
A Aguado, L Bernasconi, PA Madden
The Journal of chemical physics 118 (13), 5704-5717, 2003
Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous …
L Bernasconi, EJ Baerends, M Sprik
The Journal of Physical Chemistry B 110 (23), 11444-11453, 2006
Density functional calculation of the electronic absorption spectrum of and aqua ions
L Bernasconi, J Blumberger, M Sprik, R Vuilleumier
The Journal of chemical physics 121 (23), 11885-11899, 2004
First-principles optical response of semiconductors and oxide materials
L Bernasconi, S Tomić, M Ferrero, M Rérat, R Orlando, R Dovesi, ...
Physical Review B 83 (19), 195325, 2011
A transferable interatomic potential for MgO from ab initio molecular dynamics
A Aguado, L Bernasconi, PA Madden
Chemical physics letters 356 (5-6), 437-444, 2002
The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2+
L Bernasconi, EJ Baerends
European Journal of Inorganic Chemistry 2008 (10), 1672-1681, 2008
Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systems
IJ Bush, S Tomić, BG Searle, G Mallia, CL Bailey, B Montanari, ...
Proceedings of the Royal Society A: Mathematical, Physical and Engineering …, 2011
Electronic and Optical Structure of Wurtzite CuInS2
S Tomić, L Bernasconi, BG Searle, NM Harrison
The Journal of Physical Chemistry C 118 (26), 14478-14484, 2014
A Square‐Planar Nickel (II) Monoradical Complex with a Bis (salicylidene) diamine Ligand (Eur. J. Inorg. Chem. 5/2007)
L Benisvy, R Kannappan, YF Song, S Milikisyants, M Huber, I Mutikainen, ...
European Journal of Inorganic Chemistry 2007 (5), 631-631, 2007
Ionic to molecular transition in AlCl 3: an examination of the electronic structure
L Bernasconi, PA Madden, M Wilson
PhysChemComm 5 (1), 1-11, 2002
Linking electronic and molecular structure: insight into aqueous chloride solvation
L Ge, L Bernasconi, P Hunt
Physical Chemistry Chemical Physics 15 (31), 13169-13183, 2013
O2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species
P Belanzoni, L Bernasconi, EJ Baerends
The Journal of Physical Chemistry A 113 (43), 11926-11937, 2009
Generation of ferryl species through dioxygen activation in iron/EDTA systems: A computational study
L Bernasconi, EJ Baerends
Inorganic Chemistry 48 (2), 527-540, 2009
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation …
L Bernasconi, EJ Baerends
Journal of the American Chemical Society 135 (24), 8857-8867, 2013
Cation polarizability from first-principles: Sn2+
L Bernasconi, M Wilson, PA Madden
Computational materials science 22 (1-2), 94-98, 2001
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