フォロー
Leonardo Bernasconi
Leonardo Bernasconi
確認したメール アドレス: pitt.edu
タイトル
引用先
引用先
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
2252004
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
1672003
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
1172003
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
862007
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
752003
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
682004
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
632011
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
602006
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
552014
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
532004
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
512013
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
512008
Ab Initio Molecular Dynamics Simulations of the SN1/SN2 Mechanistic Continuum in Glycosylation Reactions
Y Fu, L Bernasconi, P Liu
Journal of the American Chemical Society 143 (3), 1577-1589, 2021
482021
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
482002
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
472013
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
422011
Catalytic oxidation of water with high-spin iron (IV)–oxo species: Role of the water solvent
L Bernasconi, A Kazaryan, P Belanzoni, EJ Baerends
ACS Catalysis 7 (6), 4018-4025, 2017
402017
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
40*2007
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
382009
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
372009
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論文 1–20