Publications: Dr Rachel Crespo Otero
Sidat A, Hernández FJ, Stojanović L, Misquitta AJ, Crespo-Otero R
(
2022
)
.
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole
.
Physical Chemistry Chemical Physics
vol.
24
,
(
48
)
29437
-
29450
.
Belmonte-Vázquez JL, Hernández-Morales EA, Hernández F, García-González MC, Miranda LD, Crespo-Otero R, Rodríguez-Molina B
(
2022
)
.
Asymmetric Dual-State Emitters Featuring Thiazole Acceptors
.
European Journal of Organic Chemistry
vol.
2022
,
(
35
)
Zhao Q, Yamamoto M, Yamazaki K, Nishihara H, Crespo-Otero R, Di Tommaso D
(
2022
)
.
The carbon chain growth during the onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 ends
.
Physical Chemistry Chemical Physics
vol.
24
,
(
38
)
23357
-
23366
.
Belmonte‐Vázquez JL, Hernández‐Morales EA, Hernández F, García‐González MC, Miranda LD, Crespo‐Otero R, Rodríguez‐Molina B
(
2022
)
.
Cover Feature: Asymmetric Dual‐State Emitters Featuring Thiazole Acceptors (Eur. J. Org. Chem. 35/2022)
.
European Journal of Organic Chemistry
vol.
2022
,
(
35
)
Richard F, Aubert S, Katsina T, Reinalda L, Palomas D, Crespo-Otero R, Huang J, Leitch DC et al.
(
2022
)
.
Enantioselective synthesis of γ-butenolides through Pd-catalysed C5-selective allylation of siloxyfurans
.
Nature Synthesis
vol.
1
,
(
8
)
641
-
648
.
Crespo‐Otero R, Blancafort L
(
2022
)
.
A Global Potential Energy Surface Approach to the Photophysics of AIEgens
.
Handbook of Aggregation‐Induced Emission
,
Crespo-Otero R, Blancafort L
(
2022
)
.
A global potential energy surface approach to the photophysics of AIEgens: The role of conical intersections
.
Handbook of Aggregation-Induced Emission: Tutorial Lectures and Mechanism Studies
,
vol.
1
,
Yamamoto M, Zhao Q, Goto S, Gu Y, Toriyama T, Yamamoto T, Nishihara H, Aziz A et al.
(
2022
)
.
Porous Nanographene Formation on γ-Alumina Nanoparticles via Transition-Metal-Free Methane Activation
.
Chemical Science
Hernández FJ, Crespo-Otero R
(
2022
)
.
Modeling Excited States of Molecular Organic Aggregates for Optoelectronics
.
Annu Rev Phys Chem
Stojanovic L, Crespo-Otero R
(
2022
)
.
Emission quenching in tetraphenylfuran crystal: Why this propeller-shaped molecule does not emit in the condensed phase
.
Molecules
vol.
27
,
(
2
)
Aziz A, Sidat A, Talati P, Crespo-Otero R
(
2022
)
.
Understanding the solid state luminescence and piezochromic properties in polymorphs of an anthracene derivative
.
Physical Chemistry Chemical Physics
vol.
24
,
(
5
)
2832
-
2842
.
Hernández FJ, Crespo-Otero R
(
2021
)
.
Excited state mechanisms in crystalline carbazole: The role of aggregation and isomeric defects
.
Journal of Materials Chemistry C
vol.
9
,
(
35
)
11882
-
11892
.
Cirulli M, Salvadori E, Zhang ZH, Dommett M, Tuna F, Bamberger H, Lewis JEM, Kaur A et al.
(
2021
)
.
Rotaxane Co<sup>II</sup> Complexes as Field-Induced Single-Ion Magnets
.
Angewandte Chemie - International Edition
vol.
60
,
(
29
)
16051
-
16058
.
Posligua V, Pandya D, Aziz A, Rivera M, Otero RC, Hamad S, Crespo RG
(
2021
)
.
Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks
.
JPhys Energy
vol.
3
,
(
3
)
Cirulli M, Salvadori E, Zhang Z, Dommett M, Tuna F, Bamberger H, Lewis JEM, Kaur A et al.
(
2021
)
.
Rotaxane CoII Complexes as Field‐Induced Single‐Ion Magnets
.
Angewandte Chemie
vol.
133
,
(
29
)
16187
-
16194
.
Sunahiro S, Nomura K, Goto S, Kanamaru K, Tang R, Yamamoto M, Yoshii T, N. Kondo J et al.
(
2021
)
.
Synthesis of graphene mesosponge via catalytic methane decomposition on magnesium oxide
.
Journal of Materials Chemistry A
Fang L, Crespo-Otero R, Jones CR, Watkinson M
(
2021
)
.
Protect to detect: A Golgi apparatus targeted probe to image mobile zinc through the use of a lipophilic cell-labile protecting group strategy
.
Sensors and Actuators B: Chemical: international journal devoted to research and development of physical and chemical transducers
vol.
338
,
Rivera M, Stojanović L, Crespo-Otero R
(
2021
)
.
Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals
.
The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
vol.
125
,
(
4
)
1012
-
1024
.
Hernández FJ, Fei Z, Osborne C, Crespo-Otero R, Heeney M, Dimitrov SD
(
2021
)
.
Triplet Generation Dynamics in Si- and Ge-Bridged Conjugated Copolymers
.
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter
Posligua V, Pandya D, Aziz A, Rivera M, Crespo-Otero R, Hamad S, Grau-Crespo R
(
2020
)
.
Engineering the electronic and optical properties of 2D porphyrin paddlewheel metal-organic frameworks
.
Zhou J, Stojanovic L, Berezin AA, Battisti T, Gill A, Kariuki B, Bonifazi D, Crespo-Otero R et al.
(
2020
)
.
Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores
.
Chemical Science
Stojanović L, Crespo-Otero R
(
2020
)
.
Aggregation-Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States
.
Journal of Physical Chemistry C
vol.
124
,
(
32
)
17752
-
17761
.
Dommett M, Rivera M, Smith MTH, Crespo-Otero R
(
2020
)
.
Molecular and crystalline requirements for solid state fluorescence exploiting excited state intramolecular proton transfer
.
Journal of Materials Chemistry C
Rivera M, Dommett M, Sidat A, Rahim W, Crespo-Otero R
(
2020
)
.
fromage: A library for the study of molecular crystal excited states at the aggregate scale
.
Journal of Computational Chemistry
Fang L, Trigiante G, Crespo-Otero R, Philpott MP, Jones CR, Watkinson M
(
2019
)
.
An alternative modular 'click-SNAr-click' approach to develop subcellular localised fluorescent probes to image mobile Zn2+
.
Organic and Biomolecular Chemistry
Fang L, Trigiante G, Crespo-Otero R, Hawes CS, Philpott M, Jones CR, Watkinson M
(
2019
)
.
Endoplasmic reticulum targeting fluorescent probes to image mobile Zn2+
.
Chemical Science
Polyak I, Hutton L, Crespo-Otero R, Barbatti M, Knowles PJ
(
2019
)
.
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping
.
J Chem Theory Comput
vol.
15
,
(
7
)
3929
-
3940
.
Stojanović L, Crespo‐Otero R
(
2019
)
.
Understanding Aggregation Induced Emission in a Propeller‐Shaped Blue Emitter
.
ChemPhotoChem
Article
cptc.201900075
,
Rivera M, Dommett M, Crespo-Otero R
(
2019
)
.
ONIOM(QM:QM') Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals
.
J Chem Theory Comput
vol.
15
,
(
4
)
2504
-
2516
.
Crespo-Otero R, Li Q, Blancafort L
(
2019
)
.
Exploring Potential Energy Surfaces for Aggregation-Induced Emission-From Solution to Crystal
.
Chem Asian J
vol.
14
,
(
6
)
700
-
714
.
del Olmo L, DOMMETT M, Haga Oevreeide I, Walsh A, DI TOMMASO D, CRESPO OTERO R
(
2018
)
.
Water oxidation catalysed by quantum-sized BiVO4
.
Journal of Materials Chemistry A
(
48
)
Mieres-Perez J, Costa P, Mendez-Vega E, CRESPO OTERO R, Sander W
(
2018
)
.
Switching the Spin State of Pentafluorophenylnitrene:
Isolation of a Singlet Arylnitrene Complex
.
Journal of the American Chemical Society
JONES CR, TRINCHERA P, SUN W, kurdi N, Crespo-Otero R, Palomas D, Javid F, Saeed A
(
2018
)
.
Aryne-Mediated Arylation of Hantzsch Esters: Access to Highly Substituted Aryl-dihydropyridines, Aryl-tetrahydropyridines and Spiro[benzocyclobutene-1,1′-(3′,4′-dihydropyridines)]
.
SYNTHESIS
vol.
50
,
(
23
)
Fang L, Trigiante G, Kousseff CJ, Crespo-Otero R, Philpott MP, Watkinson M
(
2018
)
.
Biotin-tagged fluorescent sensor to visualize 'mobile' Zn2+ in cancer cells
.
Chem Commun (Camb)
CRESPO OTERO R, Barbatti M
(
2018
)
.
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
.
Chemical Reviews
DOMMETT M, RIVERA M, CRESPO OTERO R
(
2017
)
.
How Inter- and Intramolecular Processes Dictate Aggregation Induced Emission in Crystals Undergoing Excited State Proton Transfer
.
Journal of Physical Chemistry Letters
Whalley LD, CRESPO OTERO R, Walsh A
(
2017
)
.
H-Center and V-Center Defects in Hybrid Halide Perovskites
.
ACS Energy Letters
vol.
2
,
2713
-
2714
.
JONES CR, Trinchera P, Sun W, Smith JE, Palomas D, Crespo-Otero R
(
2017
)
.
Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Co-valent Ene Adducts from a 1,4-Dihydropyridine Reaction
.
Organic Letters
Grau‐Crespo R, Aziz A, Collins AW, Crespo‐Otero R, Hernández NC, Rodriguez‐Albelo LM, Ruiz‐Salvador AR, Calero S et al.
(
2016
)
.
Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
.
Angewandte Chemie
vol.
128
,
(
52
)
16246
-
16250
.
Dommett M, CRESPO OTERO R
(
2016
)
.
Excited state proton transfer in 2′-hydroxychalcone derivatives
.
Physical Chemistry Chemical Physics
vol.
19
,
2409
-
2406
.
Grau‐Crespo R, Aziz A, Collins AW, Crespo‐Otero R, Hernández NC, Rodriguez‐Albelo LM, Ruiz‐Salvador AR, Calero S et al.
(
2016
)
.
Frontispiz: Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
.
Angewandte Chemie
vol.
128
,
(
52
)
Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M
(
2016
)
.
New Insights into the State Trapping of UV-Excited Thymine
.
Molecules (Basel, Switzerland)
vol.
21
,
(
11
)
Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S et al.
(
2016
)
.
Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
.
Angewandte Chemie - International Edition
vol.
55
,
(
52
)
16012
-
16012
.
Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S et al.
(
2016
)
.
Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
.
Angewandte Chemie International Edition
Antol I, Glasovac Z, Margetić D, Crespo-Otero R, Barbatti M
(
2016
)
.
Insights on the Auxochromic Properties of the Guanidinium Group
.
Journal of Physical Chemistry A
vol.
120
,
(
36
)
7088
-
7100
.
Arbelo-González W, CRESPO OTERO R, Barbatti M
(
2016
)
.
Steady and time-resolved photoelectron spectra based on nuclear ensembles
.
Journal of Chemical Theory and Computation
Geethalakshmi KR, Ng TY, Crespo-Otero R
(
2016
)
.
Tunable optical properties of OH-functionalised graphene quantum dots
.
Journal of Materials Chemistry C
vol.
4
,
(
36
)
8429
-
8438
.
Zhu J, McMorrow J, Crespo-Otero R, Ao G, Zheng M, Gillin WP, Palma M
(
2016
)
.
Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations
.
J Am Chem Soc
vol.
138
,
(
9
)
2905
-
2908
.
Geethalakshmi KR, Ng TY, Crespo-Otero R
(
2016
)
.
Tunable optical properties of OH-functionalised graphene quantum dots
.
Journal of Materials Chemistry C
vol.
4
,
(
36
)
8429
-
8438
.
Butler K, Crespo-Otero R, Buckeridge J, Scanlon D, Bovill E, Lidzey D
(
2015
)
.
Band energy control of molybdenum oxide by surface hydration
.
Applied Physics Letters
vol.
107
,
231605
-
231605
.
Barbatti M, Crespo-Otero R
(
2015
)
.
Surface hopping dynamics with DFT excited states
.
415
-
444
.
Crespo-Otero R, Kungwan N, Barbatti M
(
2015
)
.
Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer
.
Chemical Science
Martinez Gonzalez M, Bravo-Rodriguez K, Suardiaz R, Garcia de la Vega JM, Montero LA, Crespo-Otero R
(
2015
)
.
Complexes of nitric oxide with water and imidazole
.
Crespo-Otero R, Walsh A
(
2015
)
.
Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO4
.
Journal of Physical Chemistry Letters
vol.
6
,
2379
-
2383
.
Skelton J, da Silva EL, CRESPO OTERO R, Hatcher LE, Raithby P, Parker S, Walsh A
(
2015
)
.
Electronic Excitations in Molecular Solids: Bridging Theory and Experiment
.
Faraday Discussions
Skelton JM, Crespo-Otero R, Hatcher LE, Parker SC, Raithby PR, Walsh A
(
2015
)
.
Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et<inf>4</inf>dien)(η<sup>2</sup>-O,ON)(η<sup>1</sup>-NO<inf>2</inf>)]
.
CrystEngComm
vol.
17
,
(
2
)
383
-
394
.
Antol I, Glasovac Z, Crespo-Otero R, Barbatti M
(
2014
)
.
Guanidine and guanidinium cation in the excited state - Theoretical investigation
.
Journal of Chemical Physics
vol.
141
,
(
7
)
Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W, Barbatti M
(
2014
)
.
Photo-stability of peptide-bond aggregates: N-methylformamide dimers
.
Physical Chemistry Chemical Physics
vol.
16
,
(
35
)
18877
-
18887
.
Sen K, Crespo-Otero R, Thiel W, Barbatti M
(
2014
)
.
Electronic structure of fullerene-squaraine complexes for photovoltaic devices
.
Computational and Theoretical Chemistry
vol.
1040-1041
,
237
-
242
.
Plasser F, Crespo-Otero R, Pederzoli M, Pittner J, Lischka H, Barbatti M
(
2014
)
.
Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study
.
Journal of Chemical Theory and Computation
vol.
10
,
(
4
)
1395
-
1405
.
San Fabián J, García De La Vega JM, Suardíaz R, Fernández-Oliva M, Pérez C, Crespo-Otero R, Contreras RH
(
2013
)
.
Computational NMR coupling constants: Shifting and scaling factors for evaluating <inf>1</inf>J<inf>CH</inf>
.
Magnetic Resonance in Chemistry
vol.
51
,
(
12
)
775
-
787
.
Santos-Carballal D, Suardíaz R, Crespo-Otero R, González L, Pérez CS
(
2013
)
.
Conformational and NMR study of some furan derivatives by DFT methods
.
Journal of Molecular Modeling
vol.
19
,
(
10
)
4591
-
4601
.
Crespo-Otero R, Bravo-Rodriguez K, Roy S, Benighaus T, Thiel W, Sander W, Sánchez-García E
(
2013
)
.
Interactions of aromatic radicals with water
.
ChemPhysChem
vol.
14
,
(
4
)
805
-
811
.
Crespo-Otero R, Mardyukov A, Sanchez-Garcia E, Barbatti M, Sander W
(
2013
)
.
Photochemistry of N-methylformamide: Matrix isolation and nonadiabatic dynamics
.
ChemPhysChem
vol.
14
,
(
4
)
827
-
836
.
García De La Vega JM, San Fabián J, Crespo-Otero R, Suardíaz R, Pérez C
(
2013
)
.
Theoretical DFT karplus equations: Amino acid side-chain torsion angle χ<inf>1</inf>
.
International Journal of Quantum Chemistry
vol.
113
,
(
5
)
656
-
660
.
Sen K, Crespo-Otero R, Weingart O, Thiel W, Barbatti M
(
2013
)
.
Interfacial states in donor-acceptor organic heterojunctions: Computational insights into thiophene-oligomer/fullerene junctions
.
Journal of Chemical Theory and Computation
vol.
9
,
(
1
)
533
-
542
.
Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W
(
2012
)
.
Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine
.
Journal of Chemical Physics
vol.
137
,
(
22
)
Crespo-Otero R, Barbatti M
(
2012
)
.
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
.
Marco Antonio Chaer Nascimento
,
vol.
4
,
Crespo-Otero R, Barbatti M
(
2012
)
.
Spectrum simulation and decomposition with nuclear ensemble: Formal derivation and application to benzene, furan and 2-phenylfuran
.
Theoretical Chemistry Accounts
vol.
131
,
(
6
)
1
-
14
.
Hernández-Rodríguez EW, Sánchez-García E, Crespo-Otero R, Montero-Alejo AL, Montero LA, Thiel W
(
2012
)
.
Understanding rhodopsin mutations linked to the Retinitis pigmentosa disease: A QM/MM and DFT/MRCI study
.
Journal of Physical Chemistry B
vol.
116
,
(
3
)
1060
-
1076
.
Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S
(
2011
)
.
Ultrafast dynamics of UV-excited imidazole
.
ChemPhysChem
vol.
12
,
(
17
)
3365
-
3375
.
Crespo-Otero R, Barbatti M
(
2011
)
.
Cr(CO)<inf>6</inf> photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation
.
Journal of Chemical Physics
vol.
134
,
(
16
)
Suardíaz R, Crespo-Otero R, Pérez C, Fabián JS, De La Vega JMG
(
2011
)
.
Communication: Accurate determination of side-chain torsion angle <inf>1</inf> in proteins: Phenylalanine residues
.
Journal of Chemical Physics
vol.
134
,
(
6
)
Odio OF, Martínez A, Martínez R, Crespo-Otero R, Montero-Cabrera LA
(
2011
)
.
Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach
.
Journal of Molecular Structure
vol.
985
,
(
1
)
34
-
47
.
Mardyukov A, Crespo-Otero R, Sanchez-Garcia E, Sander W
(
2010
)
.
Photochemistry and reactivity of the phenyl radical-water system: A matrix isolation and computational study
.
Chemistry - A European Journal
vol.
16
,
(
29
)
8679
-
8689
.
Mardyukov A, Crespo‐Otero R, Sanchez‐Garcia E, Sander W
(
2010
)
.
Inside Cover: Photochemistry and Reactivity of the Phenyl Radical–Water System: A Matrix Isolation and Computational Study (Chem. Eur. J. 29/2010)
.
Chemistry - A European Journal
vol.
16
,
(
29
)
8566
-
8566
.
Pérez-Badell Y, Crespo-Otero R, Méndez-Vega E, Montero LA
(
2010
)
.
Molecular orbital model of the influence of interaction between O<inf>2</inf> and aluminosilicate sites on the triplet-singlet energy gap and reactivity
.
Journal of Molecular Graphics and Modelling
vol.
28
,
(
8
)
746
-
754
.
Contreras RH, Suardíaz R, Pérez C, Crespo-Otero R, San Fabián J, De La García Vega JM
(
2010
)
.
NMR spin-spin coupling constants and hyperconjugative interactions
.
International Journal of Quantum Chemistry
vol.
110
,
(
3
)
532
-
539
.
Crespo-Otero R, Bravo-Rodríguez K, Suardíaz R, Montero LA, De La Vega JMG
(
2009
)
.
Theoretical study of imidazole⋯no complexes
.
Journal of Physical Chemistry A
vol.
113
,
(
52
)
14595
-
14605
.
Mardyukov A, Sanchez-Garcia E, Crespo-Otero R, Sander W
(
2009
)
.
Interaction and reaction of the phenyl radical with water: A source of OH radicals
.
Angewandte Chemie - International Edition
vol.
48
,
(
26
)
4804
-
4807
.
Mardyukov A, Sanchez‐Garcia E, Crespo‐Otero R, Sander W
(
2009
)
.
Interaction and Reaction of the Phenyl Radical with Water: A Source of OH Radicals
.
Angewandte Chemie
vol.
121
,
(
26
)
4898
-
4901
.
Crespo-Otero R, Sánchez-García E, Suardíaz R, Montero LA, Sander W
(
2008
)
.
Interactions between simple radicals and water
.
Chemical Physics
vol.
353
,
(
1-3
)
193
-
201
.
Contreras RH, Suardíaz R, Pérez C, Crespo-Otero R, San Fabián J, De La García Vega JM
(
2008
)
.
Karplus equation for<sup>3</sup>J<inf>HH</inf> spin-spin couplings with unusual<sup>3</sup>J(180°) < <sup>3</sup>J(0°) relationship
.
Journal of Chemical Theory and Computation
vol.
4
,
(
9
)
1494
-
1500
.
Pérez C, Suardíaz R, Ortiz PJ, Crespo-Otero R, Bonetto GM, Gavín JA, De La Vega García JM, San Fabián J et al.
(
2008
)
.
On the unusual <sup>2</sup>J<inf>C2-Hf</inf> coupling dependence on syn/anti CHO conformation in 5-X-furan-2-carboxaldehydes
.
Magnetic Resonance in Chemistry
vol.
46
,
(
9
)
846
-
850
.
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Noheda-Marin P, Garcia de la Vega JM, Montero-Cabrera LA, Ruiz García JA, Caldera-Luzardo JA et al.
(
2008
)
.
Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
.
Bioorganic and Medicinal Chemistry
vol.
16
,
(
12
)
6448
-
6459
.
Crespo-Otero R, Suardiaz R, Pina-Luis G, Valdés MG, Díaz-García ME, Montero LA
(
2008
)
.
Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor
.
Journal of Molecular Structure: THEOCHEM
vol.
852
,
(
1-3
)
71
-
77
.
Suardíaz R, Pérez C, Crespo-Otero R, De La Vega JMG, Fabián JS
(
2008
)
.
Influence of density functionals and basis sets on one-bond carbon-carbon NMR spin-spin coupling constants
.
Journal of Chemical Theory and Computation
vol.
4
,
(
3
)
448
-
456
.
Alvarez-Ginarte YM, Marrero-Ponce Y, Ruiz-GarcíA JA, Montero-Cabrera LA, De La Vega JMG, Marin PN, Crespo-Otero R, Zaragoza FT et al.
(
2008
)
.
Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids
.
Journal of Computational Chemistry
vol.
29
,
(
3
)
317
-
333
.
Sánchez-García E, Mardyukov A, Tekin A, Crespo-Otero R, Montero LA, Sander W, Jansen G
(
2008
)
.
Ab initio and matrix isolation study of the acetylene-furan dimer
.
Chemical Physics
vol.
343
,
(
2-3
)
168
-
185
.
Montero-Cabrera LA, Röhrig U, Padrón-Garcia JA, Crespo-Otero R, Montero-Alejo AL, Garcia De La Vega JM, Chergui M, Rothlisberger U
(
2007
)
.
CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine
.
Journal of Chemical Physics
vol.
127
,
(
14
)
Crespo-Otero R, Suardiaz R, Montero LA, García De La Vega JM
(
2007
)
.
Potential energy surfaces and Jahn-Teller effect on C H4 ...NO complexes
.
Journal of Chemical Physics
vol.
127
,
(
10
)
Crespo-Otero R, Pérez-Badell Y, Padrón-García JA, Montero-Cabrera LA
(
2007
)
.
Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: The role of entropy of association
.
Theoretical Chemistry Accounts
vol.
118
,
(
3
)
649
-
663
.
Alvarez-Ginarte YM, Crespo-Otero R, Marrero-Ponce Y, Montero LA, Ruiz-García JA, Padrón-García A, Torrens Zaragoza F
(
2006
)
.
Quantitative structure - Activity relationship of the 4,5α- dihydrotestosterone steroid family
.
QSAR and Combinatorial Science
vol.
25
,
(
10
)
881
-
894
.
Crespo-Otero R, Montero LA, Stohrer WD, García De La Vega JM
(
2005
)
.
Basis set superposition error in MP2 and density-functional theory: A case of methane-nitric oxide association
.
Journal of Chemical Physics
vol.
123
,
(
13
)
Yoanna María Alvarez‐Ginarte, Rachel Crespo, Luis Alberto Montero‐Cabrera, Ruiz-Garcia JA, Ponce YM, Santana R, Pardillo-Fontdevila E, Alonso-Becerra E
(
2005
)
.
A novel in‐silico approach for QSAR Studies of Anabolic and Androgenic Activities in the 17β‐hydroxy‐5α‐androstane Steroid Family
.
Molecular Informatics
vol.
24
,
(
2
)
218
-
226
.
Padrón-García JA, Crespo-Otero R, Hernández-Rodríguez EW, Garriga P, Montero LA, García-Piñeiro JC
(
2004
)
.
Patterns of retinal light absorption related to retinitis pigmentosa mutants from in silico model structures of rhodopsin
.
Proteins: Structure, Function and Genetics
vol.
57
,
(
2
)
392
-
399
.
Crespo-Otero R, Montero LA, Rosquete G, Padrón-García JA, González-Jonte RH
(
2004
)
.
Theoretical Model of Internal Rotation in Monosubstituted Derivatives of Furfural
.
Journal of Computational Chemistry
vol.
25
,
(
3
)
429
-
438
.