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Xabier Lopez
Xabier Lopez
UPV/EHU
Verified email at ehu.eus
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Time-Dependent Density-Functional Approach for Biological Chromophores:<? format?> The Case of the Green Fluorescent Protein
MAL Marques, X López, D Varsano, A Castro, A Rubio
Physical review letters 90 (25), 258101, 2003
2502003
A semiempirical theoretical study on the formation of. beta.-lactams from ketenes and imines
FP Cossio, JM Ugalde, X Lopez, B Lecea, C Palomo
Journal of the American Chemical Society 115 (3), 995-1004, 1993
2041993
Theoretical Evaluation of pKa in Phosphoranes:  Implications for Phosphate Ester Hydrolysis
X Lopez, M Schaefer, A Dejaegere, M Karplus
Journal of the American Chemical Society 124 (18), 5010-5018, 2002
1722002
Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond
JI Mujika, JM Mercero, X Lopez
Journal of the American Chemical Society 127 (12), 4445-4453, 2005
1492005
A natural orbital functional for multiconfigurational states
M Piris, X Lopez, F Ruipérez, JM Matxain, JM Ugalde
The Journal of chemical physics 134 (16), 2011
1482011
Pro-oxidant activity of aluminum: promoting the Fenton reaction by reducing Fe (III) to Fe (II)
F Ruipérez, JI Mujika, JM Ugalde, C Exley, X Lopez
Journal of inorganic biochemistry 117, 118-123, 2012
1442012
Theoretical methods that help understanding the structure and reactivity of gas phase ions
JM Mercero, JM Matxain, X Lopez, DM York, A Largo, LA Eriksson, ...
International Journal of Mass Spectrometry 240 (1), 37-99, 2005
1322005
The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution
K Range, MJ McGrath, X Lopez, DM York
Journal of the American Chemical Society 126 (6), 1654-1665, 2004
1102004
Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion
JI Mujika, F Ruipérez, I Infante, JM Ugalde, C Exley, X Lopez
The Journal of Physical Chemistry A 115 (24), 6717-6723, 2011
912011
Nucleophilic attack on phosphate diesters: a density functional study of in− line reactivity in dianionic, monoanionic, and neutral systems
X Lopez, A Dejaegere, F Leclerc, DM York, M Karplus
The Journal of Physical Chemistry B 110 (23), 11525-11539, 2006
892006
Alkaline hydrolysis of amide bonds: effect of bond twist and nitrogen pyramidalization
X Lopez, JI Mujika, GM Blackburn, M Karplus
The Journal of Physical Chemistry A 107 (13), 2304-2315, 2003
882003
Communications: Accurate description of atoms and molecules by natural orbital functional theory
M Piris, JM Matxain, X Lopez, JM Ugalde
The Journal of chemical physics 132 (3), 2010
872010
Resonance structures of the amide bond: The advantages of planarity
JI Mujika, JM Matxain, LA Eriksson, X Lopez
Chemistry–A European Journal 12 (27), 7215-7224, 2006
872006
New Solids Based on B12N12 Fullerenes
JM Matxain, LA Eriksson, JM Mercero, X Lopez, M Piris, JM Ugalde, ...
The Journal of Physical Chemistry C 111 (36), 13354-13360, 2007
852007
Optical absorption of the blue fluorescent protein: A first-principles study
X Lopez, MAL Marques, A Castro, A Rubio
Journal of the American Chemical Society 127 (35), 12329-12337, 2005
812005
Communication: The role of the positivity N-representability conditions in natural orbital functional theory
M Piris, JM Matxain, X Lopez, JM Ugalde
The Journal of chemical physics 133 (11), 2010
802010
On the stereochemical outcome of the catalyzed and uncatalyzed cycloaddition reaction between activated ketenes and aldehydes to form cis-and trans-2-oxetanones. an ab initio study
B Lecea, A Arrieta, X Lopez, JM Ugalde, FP Cossio
Journal of the American Chemical Society 117 (49), 12314-12321, 1995
781995
Hybrid QM/MM study of thio effects in transphosphorylation reactions
BA Gregersen, X Lopez, DM York
Journal of the American Chemical Society 125 (24), 7178-7179, 2003
772003
The intrapair electron correlation in natural orbital functional theory
M Piris, JM Matxain, X Lopez
The Journal of Chemical Physics 139 (23), 2013
712013
Riboflavin as a Bioorthogonal Photocatalyst for the Activation of a Pt IV Prodrug
S Alonso-de Castro, E Ruggiero, A Ruiz-de-Angulo, E Rezabal, ...
Chemical Science 8 (6), 4619-4625, 2017
692017
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