| 1 |
Ab Initio Molecular Dynamics Simulations of the S(N)1/S(N)2 Mechanistic Continuum in Glycosylation Reactions
Fu Y, Bernasconi L, Liu P
Journal of the American Chemical Society, 143(3), 1577, 2021 |
| 2 |
Solvation of Na- in the Sodide Solution, LiNa center dot 10MeNH(2)
Seel AG, Holzmann N, Imberti S, Bernasconi L, Edwards PP, Cullen PL, Howard CA, Skipper NT
Journal of Physical Chemistry B, 123(25), 5337, 2019 |
| 3 |
Charge transfer in trans-combretastatins
Holzmann N, Bernasconi L, Callaghan KM, Bisby RH, Parker AW
Chemical Physics Letters, 692, 146, 2018 |
| 4 |
Time-Dependent Density-Functional Theory for Modeling Solid-State Fluorescence Emission of Organic Multicomponent Crystals
Arhangelskis M, Jochym DB, Bernasconi L, Friscic T, Morris AJ, Jones W
Journal of Physical Chemistry A, 122(37), 7514, 2018 |
| 5 |
Excess electron states in fluid methane: Density-functional versus Lanczos approaches
Saiz F, Quirke N, Bernasconi L, Cubero D
Chemical Physics Letters, 664, 143, 2016 |
| 6 |
Simulating the Pyrolysis of Polyazides: a Mechanistic Case Study of the [P(N-3)(6)](-) Anion
Domene C, Portius P, Fowler PW, Bernasconi L
Inorganic Chemistry, 52(4), 1747, 2013 |
| 7 |
Generation of Ferryl Species through Dioxygen Activation in Iron/EDTA Systems: A Computational Study
Bernasconi L, Baerends EJ
Inorganic Chemistry, 48(2), 527, 2009 |
| 8 |
O-2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species
Belanzoni P, Bernasconi L, Baerends EJ
Journal of Physical Chemistry A, 113(43), 11926, 2009 |
| 9 |
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 Mg and Zn dications
Bernasconi L, Baerends EJ, Sprik M
Journal of Physical Chemistry B, 110(23), 11444, 2006 |
| 10 |
Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution
Bernasconi L, Sprik M
Journal of Physical Chemistry B, 109(24), 12222, 2005 |
