| 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 | 234 | 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 | 171 | 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 | 122 | 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 | 87 | 2007 |
| 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 | 76 | 2003 |
| 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 | 67 | 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—Condensed Matter and Materials Physics 83 (19), 195325, 2011 | 65 | 2011 |
| 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 | 62 | 2021 |
| 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 | 62 | 2013 |
| 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 | 59 | 2006 |
| Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions L Bernasconi, J Blumberger, M Sprik, R Vuilleumier The Journal of chemical physics 121 (23), 11885-11899, 2004 | 58 | 2004 |
| 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 | 54 | 2014 |
| 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 | 51 | 2008 |
| 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 | 49 | 2002 |
| 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 | 48 | 2013 |
| 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 | 45 | 2017 |
| 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 | 43 | 2011 |
| Combined deep learning and classical potential approach for modeling diffusion in UiO-66 SK Achar, JJ Wardzala, L Bernasconi, L Zhang, JK Johnson Journal of Chemical Theory and Computation 18 (6), 3593-3606, 2022 | 41 | 2022 |
| 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 | 39 | 2009 |
Stanko TomicFInstP, Chair in Photonics, University of Salford, STFC Daresbury Laboratories, University of SurreyПодтвержден адрес электронной почты в домене salford.ac.uk