Silvia Osuna
Silvia Osuna
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The reactivity of endohedral fullerenes. What can be learnt from computational studies?
S Osuna, M Swart, M Sola
Physical Chemistry Chemical Physics 13 (9), 3585-3603, 2011
The role of distant mutations and allosteric regulation on LovD active site dynamics
G Jiménez-Osés, S Osuna, X Gao, MR Sawaya, L Gilson, SJ Collier, ...
Nature chemical biology 10 (6), 431-436, 2014
Dispersion corrections essential for the study of chemical reactivity in fullerenes
S Osuna, M Swart, M Sola
The Journal of Physical Chemistry A 115 (15), 3491-3496, 2011
Covalently patterned graphene surfaces by a force-accelerated diels–alder reaction
S Bian, AM Scott, Y Cao, Y Liang, S Osuna, KN Houk, AB Braunschweig
Journal of the American Chemical Society 135 (25), 9240-9243, 2013
Cycloaddition Reactions of Butadiene and 1, 3‐Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers
S Osuna, KN Houk
Chemistry–A European Journal 15 (47), 13219-13231, 2009
Scalable and selective dispersion of semiconducting arc-discharged carbon nanotubes by dithiafulvalene/thiophene copolymers for thin film transistors
H Wang, J Mei, P Liu, K Schmidt, G Jiménez-Osés, S Osuna, L Fang, ...
ACS nano 7 (3), 2659-2668, 2013
Sponge-like molecular cage for purification of fullerenes
C García-Simón, M Garcia-Borràs, L Gómez, T Parella, S Osuna, ...
Nature communications 5 (1), 1-9, 2014
The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo) fullerenes
M Garcia-Borras, S Osuna, JM Luis, M Swart, M Solà
Chemical Society Reviews 43 (14), 5089-5105, 2014
Diels–Alder reactions of graphene: computational predictions of products and sites of reaction
Y Cao, S Osuna, Y Liang, RC Haddon, KN Houk
Journal of the American Chemical Society 135 (46), 17643-17649, 2013
Reaction mechanisms for graphene and carbon nanotube fluorination
S Osuna, M Torrent-Sucarrat, M Sola, P Geerlings, CP Ewels, GV Lier
The Journal of Physical Chemistry C 114 (8), 3340-3345, 2010
On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro‐Prato Reaction)
S Filippone, MI Barroso, Á Martín‐Domenech, S Osuna, M Solà, N Martin
Chemistry–A European Journal 14 (17), 5198-5206, 2008
Computational tools for the evaluation of laboratory-engineered biocatalysts
A Romero-Rivera, M Garcia-Borràs, S Osuna
Chemical Communications 53 (2), 284-297, 2017
The Diels−Alder Reaction on Endohedral Y3N@C78: The Importance of the Fullerene Strain Energy
S Osuna, M Swart, M Sola
Journal of the American Chemical Society 131 (1), 129-139, 2009
Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation
S Osuna, M Swart, JM Campanera, JM Poblet, M Solà
Journal of the American Chemical Society 130 (19), 6206-6214, 2008
Origins of stereoselectivity in evolved ketoreductases
EL Noey, N Tibrewal, G Jiménez-Osés, S Osuna, J Park, CM Bond, ...
Proceedings of the National Academy of Sciences 112 (51), E7065-E7072, 2015
Molecular dynamics explorations of active site structure in designed and evolved enzymes
S Osuna, G Jiménez-Osés, EL Noey, KN Houk
Accounts of Chemical Research 48 (4), 1080-1089, 2015
Enantiospecific cistrans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60
EE Maroto, J Mateos, M Garcia-Borràs, S Osuna, S Filippone, MÁ Herranz, ...
Journal of the American Chemical Society 137 (3), 1190-1197, 2015
Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes
M Garcia‐Borràs, S Osuna, M Swart, JM Luis, M Solà
Angewandte Chemie 125 (35), 9445-9448, 2013
Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson’s Catalyst, RhCl(PPh3)3
A Dachs, S Osuna, A Roglans, M Sola
Organometallics 29 (3), 562-569, 2010
Why bistetracenes are much less reactive than pentacenes in Diels–Alder reactions with fullerenes
Y Cao, Y Liang, L Zhang, S Osuna, ALM Hoyt, AL Briseno, KN Houk
Journal of the American Chemical Society 136 (30), 10743-10751, 2014
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