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1

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Crespo-Otero, Rachel, Barbatti, Mario

Journal:

Chemical Reviews

Year:

2018

Language:

english

File:

PDF, 3.28 MB

english, 2018

2

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

Crespo-Otero, Rachel, Barbatti, Mario

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 555 KB

english, 2012

3

Aggregation Induced Emission in the Tetraphenylthiophene Crystal: The Role of Triplet States

StojanoviÄ, Ljiljana, Crespo-Otero, Rachel

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 14.16 MB

2020

4

Theoretical model of internal rotation in monosubstituted derivatives of furfural

Rachel Crespo-Otero, Luis A. Montero, Giselle Rosquete, J. Alexander Padrón-García, Raúl H. González-Jonte

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 219 KB

english, 2004

5

Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions

Sen, Kakali, Crespo-Otero, Rachel, Weingart, Oliver, Thiel, Walter, Barbatti, Mario

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 2.40 MB

english, 2013

6

Photochemistry of N -Methylformamide: Matrix Isolation and Nonadiabatic Dynamics

Crespo-Otero, Rachel, Mardyukov, Artur, Sanchez-Garcia, Elsa, Barbatti, Mario, Sander, Wolfram

Journal:

Year:

2013

Language:

english

File:

PDF, 1.63 MB

english, 2013

7

Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer

Crespo-Otero, Rachel, Kungwan, Nawee, Barbatti, Mario

Journal:

Chemical Science

Year:

2015

Language:

english

File:

PDF, 448 KB

english, 2015

8

Excited state proton transfer in 2′-hydroxychalcone derivatives

Dommett, Michael, Crespo-Otero, Rachel

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 860 KB

english, 2017

9

Quantitative Structure–Activity Relationship of the 4,5α-Dihydrotestosterone Steroid Family

Yoanna María Alvarez-Ginarte, Rachel Crespo-Otero, Yovani Marrero-Ponce, Luis Alberto Montero, José Alberto Ruiz-García, Alexander Padrón-García, Francisco Torrens Zaragoza

Journal:

Molecular Informatics

Year:

2006

Language:

english

File:

PDF, 271 KB

english, 2006

10

Interactions of Aromatic Radicals with Water

Crespo-Otero, Rachel, Bravo-Rodriguez, Kenny, Roy, Saonli, Benighaus, Tobias, Thiel, Walter, Sander, Wolfram, Sánchez-García, Elsa

Journal:

Year:

2013

Language:

english

File:

PDF, 1.21 MB

english, 2013

11

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Grau-Crespo, Ricardo, Aziz, Alex, Collins, Angus W., Crespo-Otero, Rachel, Hernández, Norge C., Rodriguez-Albelo, L. Marleny, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Hamad, Said

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

12

Interaction and Reaction of the Phenyl Radical with Water: A Source of OH Radicals

Artur Mardyukov, Elsa Sanchez-Garcia, Rachel Crespo-Otero, Wolfram Sander

Journal:

Angewandte Chemie International Edition

Year:

2009

Language:

english

File:

PDF, 334 KB

english, 2009

13

Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues

Yoanna María Alvarez-Ginarte, Rachel Crespo-Otero, Yovani Marrero-Ponce, Pedro Noheda-Marin, Jose Manuel Garcia de la Vega, Luis Alberto Montero-Cabrera, José Alberto Ruiz García, José A. Caldera-Luza

Journal:

Bioorganic & Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 455 KB

english, 2008

14

Tunable optical properties of OH-functionalised graphene quantum dots

Geethalakshmi, K. R., Ng, Teng Yong, Crespo-Otero, Rachel

Journal:

Journal of Materials Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.66 MB

english, 2016

15

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Grau-Crespo, Ricardo, Aziz, Alex, Collins, Angus W., Crespo-Otero, Rachel, Hernández, Norge C., Rodriguez-Albelo, L. Marleny, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Hamad, Said

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 1.40 MB

english, 2016

16

Intermolecular Aryne Ene Reaction of Hantzsch Esters: Stable Covalent Ene Adducts from a 1,4-Dihydropyridine Reaction

Trinchera, Piera, Sun, Weitao, Smith, Jane E., Palomas, David, Crespo-Otero, Rachel, Jones, Christopher R.

Journal:

Organic Letters

Year:

2017

Language:

english

File:

PDF, 1.11 MB

english, 2017

17

Endoplasmic reticulum targeting fluorescent probes to image mobile Zn 2+

Fang, Le, Trigiante, Giuseppe, Crespo-Otero, Rachel, Hawes, Chris S., Philpott, Michael P., Jones, Christopher R., Watkinson, Michael

Journal:

Chemical Science

Year:

2019

File:

PDF, 808 KB

2019

18

Electronic structure of fullerene-squaraine complexes for photovoltaic devices

Sen, Kakali, Crespo-Otero, Rachel, Thiel, Walter, Barbatti, Mario

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

19

Molecular and Crystalline Requirements for Solid State Fluorescence Exploiting Excited State Intramolecular Proton Transfer

Dommett, Michael, Rivera, Miguel, Smith, Matthew T. H., Crespo-Otero, Rachel

Journal:

Journal of Materials Chemistry C

Year:

2020

File:

PDF, 6.70 MB

2020

20

Ultrafast Dynamics of UV-Excited Imidazole

Dr. Rachel Crespo-Otero, Dr. Mario Barbatti, Hui Yu, Nicholas L. Evans, Dr. Susanne Ullrich

Journal:

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

21

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

Montero-Cabrera, Luis Alberto, Röhrig, Ute, Padrón-Garcia, Juan A., Crespo-Otero, Rachel, Montero-Alejo, Ana L., Garcia de la Vega, José M., Chergui, Majed, Rothlisberger, Ursula

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 513 KB

english, 2007

22

Frontispiz: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Grau-Crespo, Ricardo, Aziz, Alex, Collins, Angus W., Crespo-Otero, Rachel, Hernández, Norge C., Rodriguez-Albelo, L. Marleny, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Hamad, Said

Journal:

Angewandte Chemie

Year:

2016

File:

PDF, 4.73 MB

2016

23

Influence of Density Functionals and Basis Sets on One-Bond Carbon−Carbon NMR Spin−Spin Coupling Constants

Suardíaz, R., Pérez, C., Crespo-Otero, R., García de la Vega, José M., Fabián, Jesús San

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 187 KB

english, 2008

24

Guanidine and guanidinium cation in the excited state—theoretical investigation

Antol, Ivana, Glasovac, Zoran, Crespo-Otero, Rachel, Barbatti, Mario

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.11 MB

english, 2014

25

Understanding aggregation induced emission in a propeller‐shaped blue emitter

Stojanović, Ljiljana, Crespo-Otero, Rachel

Journal:

Year:

2019

Language:

english

File:

PDF, 4.17 MB

english, 2019

26

Theoretical study of m-dansylaminophenylboronic acid and their species: A sugar chemosensor

Rachel Crespo-Otero, Reynier Suardiaz, Georgina Pina-Luis, Mayra Granda Valdés, Marta Elena Díaz-García, Luis A. Montero

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 859 KB

english, 2008

27

NMR spin–spin coupling constants and hyperconjugative interactions

R. H. Contreras, R. Suardíaz, C. Pérez, R. Crespo-Otero, J. San Fabián, J. M. García de la Vega

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 576 KB

english, 2010

28

Solution-Processable Carbon Nanoelectrodes for Single-Molecule Investigations

Zhu, Jingyuan, McMorrow, Joseph, Crespo-Otero, Rachel, Ao, Geyou, Zheng, Ming, Gillin, William P., Palma, Matteo

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 2.77 MB

english, 2016

29

Band energy control of molybdenum oxide by surface hydration

Butler, Keith T., Crespo-Otero, Rachel, Buckeridge, John, Scanlon, David O., Bovill, Edward, Lidzey, David, Walsh, Aron

Journal:

Applied Physics Letters

Year:

2015

Language:

english

File:

PDF, 811 KB

english, 2015

30

Molecular orbital model of the influence of interaction between O2 and aluminosilicate sites on the triplet–singlet energy gap and reactivity

Yoana Pérez-Badell, Rachel Crespo-Otero, Enrique Méndez-Vega, Luis. A. Montero

Journal:

Journal of Molecular Graphics and Modelling

Year:

2010

Language:

english

File:

PDF, 511 KB

english, 2010

31

Theoretical DFT karplus equations: aminoacid side-chain torsion angle χ1

J. M. García De La Vega, J. San Fabián, R. Crespo-Otero, R. Suardíaz, C. Pérez

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 488 KB

english, 2012

32

Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation

Crespo-Otero, Rachel, Barbatti, Mario

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

33

New Insights into the State Trapping of UV-Excited Thymine

Stojanović, Ljiljana, Bai, Shuming, Nagesh, Jayashree, Izmaylov, Artur, Crespo-Otero, Rachel, Lischka, Hans, Barbatti, Mario

Journal:

Year:

2016

Language:

english

File:

PDF, 3.22 MB

english, 2016

34

Biotin-tagged fluorescent sensor to visualize ‘mobile’ Zn2+ in cancer cells

Fang, Le, Trigiante, Giuseppe, Kousseff, Christina J, Crespo-Otero, Rachel, Philpott, Mike, Watkinson, Michael

Journal:

Chemical Communications

Year:

2018

Language:

english

File:

PDF, 1.04 MB

english, 2018

35

Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

Yoanna María Alvarez-Ginarte, Yovani Marrero-Ponce, José Alberto Ruiz-García, Luis Alberto Montero-Cabrera, Jose Manuel García De La Vega, Pedro Noheda Marin, Rachel Crespo-Otero, Francisco Torrens Za

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 516 KB

english, 2008

36

Interactions between simple radicals and water

Rachel Crespo-Otero, Elsa Sánchez-García, Reynier Suardíaz, Luis A. Montero, Wolfram Sander

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 336 KB

english, 2008

37

Conformational and NMR study of some furan derivatives by DFT methods

Santos-Carballal, David, Suardíaz, Reynier, Crespo-Otero, Rachel, González, Leandro, Pérez, Carlos S.

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 671 KB

english, 2013

38

Inside Cover: Photochemistry and Reactivity of the Phenyl Radical–Water System: A Matrix Isolation and Computational Study (Chem. Eur. J. 29/2010)

Artur Mardyukov, Rachel Crespo-Otero, Elsa Sanchez-Garcia, Wolfram Sander

Journal:

Chemistry - A European Journal

Year:

2010

File:

PDF, 310 KB

2010

39

Karplus Equation for 3J HH Spin−Spin Couplings with Unusual 3J (180°) < 3J (0°) Relationship

Contreras, R. H., Suardíaz, R., Pérez, C., Crespo-Otero, R., San Fabián, J., García de la Vega, J. M.

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 1.40 MB

english, 2008

40

Exploring Potential Energy Surfaces for Aggregation‐Induced Emission ‐ from Solution to Crystal

Blancafort, Lluís, Crespo-Otero, Rachel, Li, Quansong

Journal:

Chemistry – An Asian Journal

Year:

2018

Language:

english

File:

PDF, 4.04 MB

english, 2018

41

Organic room-temperature phosphorescence from halogen-bonded organic frameworks: hidden electronic effects in rigidified chromophores

Zhou, Jiawang, StojanoviÄ, Ljiljana, Berezin, Andrey A., Battisti, Tommaso, Gill, Abigail, Kariuki, Benson M., Bonifazi, Davide, Crespo-Otero, Rachel, Wasielewski, Michael R., Wu, Yi-Lin

Journal:

Chemical Science

Year:

2021

File:

PDF, 1.05 MB

2021

42

Influence of diosgenin structure on the polymerization kinetics of acrylamide: An experimental and theoretical approach

Oscar F. Odio, Ariel Martínez, Ricardo Martínez, Rachel Crespo-Otero, Luis A. Montero-Cabrera

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 1.88 MB

english, 2011

43

Variation in Surface Ionization Potentials of Pristine and Hydrated BiVO 4

Crespo-Otero, Rachel, Walsh, Aron

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.43 MB

english, 2015

44

Ultrafast photo-induced dynamics of 1,3-cyclohexadiene using XMS-CASPT2 surface hopping

Polyak, Iakov, Hutton, Lewis, Crespo-Otero, Rachel, Barbatti, Mario, Knowles, Peter J.

Journal:

Journal of Chemical Theory and Computation

Year:

2019

Language:

english

File:

PDF, 8.61 MB

english, 2019

45

An alternative modular ‘click-S N Ar-click’ approach to develop subcellular localised fluorescent probes to image mobile Zn 2+

Fang, Le, Trigiante, Giuseppe, Crespo-Otero, Rachel, Philpott, Michael P., Jones, Christopher R., Watkinson, Michael

Journal:

Organic & Biomolecular Chemistry

Year:

2019

File:

PDF, 3.06 MB

2019

46

Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Grau-Crespo, Ricardo, Aziz, Alex, Collins, Angus W., Crespo-Otero, Rachel, Hernández, Norge C., Rodriguez-Albelo, L. Marleny, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Hamad, Said

Journal:

Angewandte Chemie International Edition

Year:

2016

File:

PDF, 4.75 MB

2016

47

Ab initio and matrix isolation study of the acetylene–furan dimer

Elsa Sánchez-García, Artur Mardyukov, Adem Tekin, Rachel Crespo-Otero, Luis A. Montero, Wolfram Sander, Georg Jansen

Journal:

Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.24 MB

english, 2008

48

Photo-stability of peptide-bond aggregates: N-methylformamide dimers

Crespo-Otero, Rachel, Mardykov, Artur, Sanchez-Garcia, Elsa, Sander, Wolfram, Barbatti, Mario

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.49 MB

english, 2014

49

Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et 4 dien)(η 2 -O,ON)(η 1 -NO 2 )]

Skelton, Jonathan M., Crespo-Otero, Rachel, Hatcher, Lauren E., Parker, Stephen C., Raithby, Paul R., Walsh, Aron

Journal:

Year:

2015

Language:

english

File:

PDF, 2.25 MB

english, 2015

50

Photochemistry and Reactivity of the Phenyl Radical–Water System: A Matrix Isolation and Computational Study

Artur Mardyukov, Rachel Crespo-Otero, Elsa Sanchez-Garcia, Wolfram Sander

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 595 KB

english, 2010

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