Mar Reguero

Dr. Mar Reguero

orcid

Research Focus & Metrics

Academic Career Length

39Years (1988-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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1 December 2006 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
MMManuela Merchán
Manuela Merchán
RGRemedios González-Luque
Remedios González-Luque
TCTeresa Climent
Teresa Climent
LSLuis Serrano-Andrés
Luis Serrano-Andrés
ERElena Rodríguez
Elena Rodríguez
DPDaniel Peláez
Daniel Peláez

18 September 2020 in Green Chemistry
Verified
Journal Article
Closed access
PDF file
Carmen ClaverCarmen Claver
Carmen Claver
BYBin Yeamin
Bin Yeamin
MRMar Reguero
Mar Reguero
AMAnna M. Masdeu-Bultó
Anna M. Masdeu-Bultó
In this review we present a structured overview of the chemical catalytic systems containing any component derived from a natural product for the cycloaddition of carbon dioxide to epoxides to form cyclic carbonates.

26 April 2005 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
IGIsabel Gómez
Isabel Gómez
MRMar Reguero
Mar Reguero
MBMartial Boggio-Pasqua
Martial Boggio-Pasqua
MRMichael A. Robb
Michael A. Robb

1 March 1994 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
MRMar Reguero
Mar Reguero
MOMassimo Olivucci
Massimo Olivucci
FBFernando Bernardi
Fernando Bernardi
MRMichael A. Robb
Michael A. Robb

11 July 2016 in Chemphyschem
Verified
Journal Article
Open access
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JCJosep Casellas
Josep Casellas
MBMichael J. Bearpark
Michael J. Bearpark
MRMar Reguero
Mar Reguero
The mechanism of the photoisomerisation of azobenzene has been studied by means of multiconfigurational ab initio calculations. Our results show that it is necessary to account for the dynamic electron correlation in the location of the critical points (CASPT2 optimizations) to obtain a correct description of the topography of the potential energy surfaces of the low energy singlet excited states. By using this methodology, we have found that the state populated by the initial excitation is the S2 (ππ*) state, which decays very efficiently to the S1 (nπ*) state at a pedal‐like non‐rotated geometry. In the S1 state, relaxation leads to a rotated geometry where the system decays to the ground state, in which further relaxation can lead to either the trans or cis geometries. However, the S1/S0 conical intersection seam also extends to planar geometries, so this reaction path is also accessible for rotation‐constrained systems. Our results explain the experimental observations satisfactorily.

14 August 2008 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
YMYannick Mercier
Yannick Mercier
Fabrizzio SantoroFabrizzio Santoro
Fabrizzio Santoro
MRMar Reguero
Mar Reguero
RIRoberto Improta
Roberto Improta