Ramon Crehuet
Ramon Crehuet
Científic Titular, CSIC
Verified email at iqac.csic.es - Homepage
TitleCited byYear
The Ozonolysis of Ethylene: A Theoretical Study of the Gas‐Phase Reaction Mechanism
JM Anglada, R Crehuet, JM Bofill
Chemistry–A European Journal 5 (6), 1809-1822, 1999
Tropospheric Formation of Hydroxymethyl Hydroperoxide, Formic Acid, H2O2, and OH from Carbonyl Oxide in the Presence of Water Vapor: A Theoretical Study of …
R Crehuet, JM Anglada, JM Bofill
Chemistry–A European Journal 7 (10), 2227-2235, 2001
Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si← N Dative Bond. A Theoretical Study
JM Anglada, C Bo, JM Bofill, R Crehuet, JM Poblet
Organometallics 18 (26), 5584-5593, 1999
Reaction modes of carbonyl oxide, dioxirane, and methylenebis (oxy) with ethylene: A new reaction mechanism
R Crehuet, JM Anglada, D Cremer, JM Bofill
The Journal of Physical Chemistry A 106 (15), 3917-3929, 2002
A new look at the reduced-gradient-following path
R Crehuet, JM Bofill, JM Anglada
Theoretical Chemistry Accounts 107 (3), 130-139, 2002
A temperature-dependent nudged-elastic-band algorithm
R Crehuet, MJ Field
The Journal of chemical physics 118 (21), 9563-9571, 2003
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states
JM Anglada, E Besalú, JM Bofill, R Crehuet
Journal of Computational Chemistry 22 (4), 387-406, 2001
The ozonolysis of acetylene a quantum chemical investigation
D Cremer, R Crehuet, J Anglada
Journal of the American Chemical Society 123 (25), 6127-6141, 2001
Correlation between photophysical parameters and gold–gold distances in gold (I)(4-Pyridyl) ethynyl complexes
L Rodríguez, M Ferrer, R Crehuet, J Anglada, JC Lima
Inorganic chemistry 51 (14), 7636-7641, 2012
The reaction path intrinsic reaction coordinate method and the Hamilton–Jacobi theory
R Crehuet, JM Bofill
The Journal of chemical physics 122 (23), 234105, 2005
Redesign of the phosphate binding site of l‐rhamnulose‐1‐phosphate aldolase towards a dihydroxyacetone dependent aldolase
X Garrabou, J Joglar, T Parella, R Crehuet, J Bujons, P Clapés
Advanced Synthesis & Catalysis 353 (1), 89-99, 2011
Changes in dynamics upon oligomerization regulate substrate binding and allostery in amino acid kinase family members
E Marcos, R Crehuet, I Bahar
PLoS computational biology 7 (9), e1002201, 2011
The reaction between HO and (H2O) n (n = 1, 3) clusters: reaction mechanisms and tunneling effects
J Gonzalez, M Caballero, A Aguilar-Mogas, M Torrent-Sucarrat, ...
Theoretical Chemistry Accounts 128 (4-6), 579-592, 2011
A transition path sampling study of the reaction catalyzed by the enzyme chorismate mutase
R Crehuet, MJ Field
The Journal of Physical Chemistry B 111 (20), 5708-5718, 2007
The ozone–acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation
D Cremer, E Kraka, R Crehuet, J Anglada, J Gräfenstein
Chemical physics letters 347 (1-3), 268-276, 2001
On the conservation of the slow conformational dynamics within the amino acid kinase family: NAGK the paradigm
E Marcos, R Crehuet, I Bahar
PLoS computational biology 6 (4), e1000738, 2010
Influence of N-amino protecting group on aldolase-catalyzed aldol additions of dihydroxyacetone phosphate to amino aldehydes
J Calveras, J Bujons, T Parella, R Crehuet, L Espelt, J Joglar, P Clapés
Tetrahedron 62 (11), 2648-2656, 2006
A new tripodal poly-imine indole-containing ligand: Synthesis, complexation, spectroscopic and theoretical studies
B Pedras, E Oliveira, H Santos, L Rodríguez, R Crehuet, T Avilés, ...
Inorganica Chimica Acta 362 (8), 2627-2635, 2009
Prediction of approximate transition states by Bell–Evans–Polanyi principle: I
JM Anglada, E Besalú, JM Bofill, R Crehuet
Journal of computational chemistry 20 (11), 1112-1129, 1999
Neutral gold (I) metallosupramolecular compounds: Synthesis and characterization, photophysical properties, and density functional theory studies
L Rodríguez, C Lodeiro, JC Lima, R Crehuet
Inorganic chemistry 47 (11), 4952-4962, 2008
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Articles 1–20