Mariona Sodupe
Mariona Sodupe
Verified email at uab.cat
Title
Cited by
Cited by
Year
Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
A Rimola, D Costa, M Sodupe, JF Lambert, P Ugliengo
Chemical reviews 113 (6), 4216-4313, 2013
4112013
Ground State of the (H2O)2+ Radical Cation:  DFT versus Post-Hartree−Fock Methods
M Sodupe, J Bertran, L Rodríguez-Santiago, EJ Baerends
The Journal of Physical Chemistry A 103 (1), 166-170, 1999
2501999
A theoretical study of the positive and dipositive ions of M(NH3)n and M(H2O)n for M=Mg, Ca, or Sr
CW Bauschlicher Jr, M Sodupe, H Partridge
The Journal of chemical physics 96 (6), 4453-4463, 1992
2441992
Single versus double proton-transfer reactions in Watson− Crick base pair radical cations. A theoretical study
J Bertran, A Oliva, L Rodríguez-Santiago, M Sodupe
Journal of the American Chemical Society 120 (32), 8159-8167, 1998
2241998
The different nature of bonding in Cu+-glycine and Cu2+-glycine
J Bertran, L Rodriguez-Santiago, M Sodupe
The Journal of Physical Chemistry B 103 (12), 2310-2317, 1999
2201999
Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer’s disease
C Rodríguez-Rodríguez, N Sanchez de Groot, A Rimola, ...
Journal of the American Chemical Society 131 (4), 1436-1451, 2009
1962009
Atomic reference energies for density functional calculations
EJ Baerends, V Branchadell, M Sodupe
Chemical Physics Letters 265 (3-5), 481-489, 1997
1811997
Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene
M Sodupe, CW Bauschlicher Jr, SR Langhoff, H Partridge
The Journal of Physical Chemistry 96 (5), 2118-2122, 1992
1471992
Realistic models of hydroxylated amorphous silica surfaces and MCM‐41 mesoporous material simulated by large‐scale periodic B3LYP calculations
P Ugliengo, M Sodupe, F Musso, IJ Bush, R Orlando, R Dovesi
Advanced Materials 20 (23), 4579-4583, 2008
1402008
Theoretical Study of M+−CO2 and OM+CO Systems for First Transition Row Metal Atoms
M Sodupe, V Branchadell, M Rosi, CW Bauschlicher
The Journal of Physical Chemistry A 101 (42), 7854-7859, 1997
1311997
Theoretical study of the bonding of the first-and second-row transition-metal positive ions to acetylene
M Sodupe, CW Bauschlicher Jr
The Journal of Physical Chemistry 95 (22), 8640-8645, 1991
1231991
Adsorption of NH3 and H2O in acidic chabazite. Comparison of ONIOM approach with periodic calculations
X Solans-Monfort, M Sodupe, V Branchadell, J Sauer, R Orlando, ...
The Journal of Physical Chemistry B 109 (8), 3539-3545, 2005
1092005
A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes
M Noguera, J Bertran, M Sodupe
The Journal of Physical Chemistry A 108 (2), 333-341, 2004
1092004
Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions
SR Langhoff, CW Bauschlicher Jr, H Partridge, M Sodupe
The Journal of Physical Chemistry 95 (26), 10677-10681, 1991
1081991
Coordination of Cu+ Ions to Zeolite Frameworks Strongly Enhances Their Ability To Bind NO2. An ab Initio Density Functional Study
L Rodriguez-Santiago, M Sierka, V Branchadell, M Sodupe, J Sauer
Journal of the American Chemical Society 120 (7), 1545-1551, 1998
1041998
Interaction of glycine with isolated hydroxyl groups at the silica surface: First principles B3LYP periodic simulation
A Rimola, M Sodupe, S Tosoni, B Civalleri, P Ugliengo
Langmuir 22 (15), 6593-6604, 2006
1022006
Affinity scale for the interaction of amino acids with silica surfaces
A Rimola, M Sodupe, P Ugliengo
The Journal of Physical Chemistry C 113 (14), 5741-5750, 2009
1012009
Can Cu+-Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR
X Solans-Monfort, V Branchadell, M Sodupe, CM Zicovich-Wilson, ...
The Journal of Physical Chemistry B 108 (24), 8278-8286, 2004
942004
Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods
J Poater, M Sola, A Rimola, L Rodriguez-Santiago, M Sodupe
The Journal of Physical Chemistry A 108 (28), 6072-6078, 2004
902004
Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution
P Mignon, P Ugliengo, M Sodupe, ER Hernandez
Physical Chemistry Chemical Physics 12 (3), 688-697, 2010
862010
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Articles 1–20