검색결과 : 9건
| No. | Article |
|---|---|
| 1 |
Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents Miron GD, Lebrero MCG Journal of Physical Chemistry A, 124(46), 9503, 2020 |
| 2 |
Spectroscopy in Complex Environments from QM-MM Simulations Morzan UN, de Armino DJA, Foglia NO, Ramirez F, Lebrero MCG, Scherlis DA, Estrin DA Chemical Reviews, 118(7), 4071, 2018 |
| 3 |
Theoretical Insights into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis Capurro JIB, Hopkins CW, Sottile GP, Lebrero MCG, Roitberg AE, Marti MA Journal of Physical Chemistry B, 121(3), 471, 2017 |
| 4 |
QM-MM investigation of the reaction products between nitroxyl and O-2 in aqueous solution Guardia CMA, Lebrero MCG, Bari SE, Estrin DA Chemical Physics Letters, 463(1-3), 112, 2008 |
| 5 |
Bond or cage effect: How nitrophorins transport and release nitric oxide Mart MA, Lebrero MCG, Roitberg AE, Estrin DA Journal of the American Chemical Society, 130(5), 1611, 2008 |
| 6 |
Solvation and structure of LiAlH4 in ethereal solvents Bikiel DE, Di Salvo F, Lebrero MCG, Doctorovich F, Estrin DA Inorganic Chemistry, 44(15), 5286, 2005 |
| 7 |
Solvent effects on peroxynitrite structure and properties from QM/MM simulations Lebrero MCG, Perissinotti LL, Estrin DA Journal of Physical Chemistry A, 109(42), 9598, 2005 |
| 8 |
Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study Lebrero MCG, Bikiel DE, Elola MD, Estrin DA, Roitberg AE Journal of Chemical Physics, 117(6), 2718, 2002 |
| 9 |
Theoretical investigation on the electronic structure of pentacyano(L)ferrate(II) complexes with NO+, NO, and NO-ligands. Redox interconversion, protonation, and cyanide-releasing reactions Lebrero MCG, Scherlis DA, Estiu GL, Olabe JA, Estrin DA Inorganic Chemistry, 40(17), 4127, 2001 |