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51

Virtual Design in Organic Electronics: Screening of a Large Set of 1,4-Bis(phenylethynyl)benzene Derivatives as Molecular Semiconductors

Moral, Mónica, Garzón-Ruiz, Andrés, Castro, Miguel, Canales-Vazquez, Jesus, Sancho-García, Juan Carlos

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.25 MB

english, 2017

52

Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

Pershin, Anton, Hall, David, Lemaur, Vincent, Sancho-Garcia, Juan-Carlos, Muccioli, Luca, Zysman-Colman, Eli, Beljonne, David, Olivier, Yoann

Journal:

Nature Communications

Year:

2019

File:

PDF, 814 KB

2019

53

Theoretical Characterization and Design of End-Substituted Distyrylbenzenes as Excitation Shuttles in One-Dimensional Channels

J. C. Sancho-García, L. Poulsen, J. Gierschner, R. Martínez-Alvárez, E. Hennebicq, M. Hanack, H.-J. Egelhaaf, D. Oelkrug, D. Beljonne, J.-L. Brédas, J. Cornil

Journal:

Advanced Materials

Year:

2004

Language:

english

File:

PDF, 144 KB

english, 2004

54

Theoretical approach to the conformational analysis of heteroaromatic dimers: 2-(2-Thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole

J.C. Sancho-García, A. Karpfen

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 413 KB

english, 2009

55

Storm-induced damages along the Catalan coast (NW Mediterranean) during the period 1958–2008

José A. Jiménez, Amanda Sancho-García, Eva Bosom, Herminia I. Valdemoro, Jorge Guillén

Journal:

Year:

2012

Language:

english

File:

PDF, 2.29 MB

english, 2012

56

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: A path to ambipolar organic-based materials?

Sancho-García, J. C., Pérez-Jiménez, A. J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 709 KB

english, 2014

57

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

Moral, M., Son, W.-J., Sancho-García, J. C., Olivier, Y., Muccioli, L.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

58

π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods

Bayach, I., Sancho-García, J.C., Di Meo, F., Weber, J.-F.F., Trouillas, P.

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 595 KB

english, 2013

59

Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

Wykes, Michael, Su, Neil Qiang, Xu, Xin, Adamo, Carlo, Sancho-García, Juan-Carlos

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

60

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

Sancho-García, J. C., Pérez-Jiménez, A. J., Olivier, Y.

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.92 MB

english, 2015

61

Intra- and Intermolecular Dispersion Interactions in [ n ]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

Climent-Medina, José-Vicente, Pérez-Jiménez, Ángel-José, Moral, Mónica, San-Fabián, Emilio, Sancho-García, Juan-Carlos

Journal:

Year:

2015

Language:

english

File:

PDF, 851 KB

english, 2015

62

Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules

Sancho-García, J. C., Adamo, C., Pérez-Jiménez, A. J.

Journal:

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

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

63

Theoretical Determination of Interaction and Cohesive Energies of Weakly Bound Cycloparaphenylene Molecules

Reche-Tamayo, M., Moral, M., Pérez-Jiménez, A. J., Sancho-García, J. C.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 5.32 MB

english, 2016

64

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals

Sancho-García, Juan Carlos, Pérez-Jiménez, Ángel José, Savarese, Marika, Brémond, Éric, Adamo, Juan Carlo

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 436 KB

english, 2017

65

N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

Graham, Christina, Moral, Mónica, Muccioli, Luca, Olivier, Yoann, Pérez-Jiménez, Ángel J., Sancho-García, Juan-Carlos

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 1.86 MB

english, 2017

66

Singletâtriplet excitedâstate inversion in heptazine and related molecules: assessment of TDâDFT and ab initio methods

Ricci, Gaetano, San-FabiÃ¡n Maroto, Emilio, Olivier, Yoann, Sancho-Garcia, Juan-Carlos

Journal:

Year:

2020

File:

PDF, 1.55 MB

2020

67

EP-1204: Limited margin radiotherapy and temozolomide for glioblastoma multiforme: pattern of failure

Sastre-Gallego, S., Fernández-Lizarbe, E., Martín-Sánchez, M., Carrasco-Esteban, E., Hernanz-De Lucas, R., Barrionuevo-Castillo, P., Sancho-García, S.

Journal:

Radiotherapy and Oncology

Year:

2018

Language:

english

File:

PDF, 574 KB

english, 2018

68

Assessment of Recently Developed Multicoefficient Strategies for the Treatment of π-Conjugated Molecules

Sancho-García, J. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

69

Performance of multi-configurational calculations for a 1,4-bis(phenylethynyl)benzene derivative conjugated molecule

Sancho-García, J. C., Pérez-Jiménez, A. J.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 688 KB

english, 2008

70

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

Brémond, Éric, Sancho-García, Juan Carlos, Pérez-Jiménez, Ángel José, Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 390 KB

english, 2014

71

Benchmarking Density-Functionals on Structural Parameters of Small/Medium-Sized Organic Molecules

Bremond, Eric, Savarese, Marika, Su, Neil Qiang, Pérez-Jiménez, Ángel José, Xu, Xin, Sancho-García, Juan-Carlos, Adamo, Carlo

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 221 KB

english, 2016

72

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

Sancho-García, J. C., Pérez-Jiménez, A. J.

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 673 KB

english, 2007

73

Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships

Olivier, Yoann, Moral, Mónica, Muccioli, Luca, Sancho-García, Juan-Carlos

Journal:

Journal of Materials Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.88 MB

english, 2017

74

Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

Trouillas, Patrick, Sancho-García, Juan C., De Freitas, Victor, Gierschner, Johannes, Otyepka, Michal, Dangles, Olivier

Journal:

Chemical Reviews

Year:

2016

Language:

english

File:

PDF, 6.72 MB

english, 2016

75

The Effect of Cyclic Topology on Charge-Transfer Properties of Organic Molecular Semiconductors: The Case of Cycloparaphenylene Molecules

Sancho-García, Juan Carlos, Moral, Mónica, Pérez-Jiménez, Ángel José

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016

76

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C 60 ) Dimer and Isomers as Test Cases

Bremond, Eric, Ciofini, Ilaria, Sancho-García, Juan Carlos, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 520 KB

english, 2019

77

Optical properties of wine pigments: theoretical guidelines with new methodological perspectives

Trouillas, Patrick, Di Meo, Florent, Gierschner, Johannes, Linares, Mathieu, Sancho-García, Juan Carlos, Otyepka, Michal

Journal:

Year:

2015

Language:

english

File:

PDF, 2.51 MB

english, 2015

78

Oligostilbenoids from the Heartwood of N. Heimii : Role of Non-Covalent Association in their Biogenesis

Bayach, Imene, Manshoor, Nurhuda, Sancho-García, Juan Carlo, Choudhary, Muhammad Iqbal, Trouillas, Patrick, Weber, Jean-Frédéric Faizal

Journal:

Chemistry – An Asian Journal

Year:

2015

Language:

english

File:

PDF, 2.06 MB

english, 2015

79

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

Calbo, Joaquín, Ortí, Enrique, Sancho-García, Juan C., Aragó, Juan

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 432 KB

english, 2015

80

Reactivity of cycloparaphenylenes: Studying the possible growth of single-walled carbon nanotubes with DFT methods

Reche-Tamayo, M., Pérez-Guardiola, A., Pérez-Jiménez, A.J., Sancho-García, J.C.

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 824 KB

english, 2018

81

Forest productivity in southwestern Europe is controlled by coupled North Atlantic and Atlantic Multidecadal Oscillations

Madrigal-González, Jaime, Ballesteros-Cánovas, Juan A., Herrero, Asier, Ruiz-Benito, Paloma, Stoffel, Markus, Lucas-Borja, Manuel E., Andivia, Enrique, Sancho-García, Cesar, Zavala, Miguel A.

Journal:

Nature Communications

Year:

2017

Language:

english

File:

PDF, 741 KB

english, 2017

82

Correlation factor approach to the correlation energy functional

L. Pastor-Abia, A. Pérez-Jiménez, J. M. Pérez-Jordá, J. C. Sancho-García, E. San-Fabián, F. Moscardó

Journal:

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

Year:

2004

Language:

english

File:

PDF, 390 KB

english, 2004

83

Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride

Mario J. F. Calvete, Danilo Dini, Michael Hanack, Juan Carlos Sancho-García, Weizhe Chen, Wei Ji

Journal:

Journal of Molecular Modeling

Year:

2006

Language:

english

File:

PDF, 467 KB

english, 2006

84

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

Aragó, Juan, Ortí, Enrique, Sancho-García, Juan C.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 973 KB

english, 2013

85

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

Sancho-García, Juan Carlos, Pérez-Jiménez, Ángel José, Savarese, Marika, Bremond, Eric, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 340 KB

english, 2016

86

Extending the applicability of the PBE0-DH double-hybrid model to weak interactions

J.C. Sancho-García

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 318 KB

english, 2012

87

Three-Dimensional Energy Transport in Highly Luminescent Host−Guest Crystals: A Quantitative Experimental and Theoretical Study

Poulsen, Lars, Jazdzyk, Mikael, Communal, Jean-Edouard, Sancho-García, Juan Carlos, Mura, Andrea, Bongiovanni, Giovanni, Beljonne, David, Cornil, Jérôme, Hanack, Michael, Egelhaaf, Hans-Joachim, Giers

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 1.10 MB

english, 2007

88

EP-1704: How efficacious is Ziverel® for symptomatic relief of acute radiation-induced esophagitis?

Carrasco-Esteban, E., López-Campos, F., Sastre-Gallego, S., Barrionuevo Castillo, P., Martín-Martín, M., Hernanz-de Lucas, R., Vallejo-Ocaña, C., Sancho-García, S.

Journal:

Radiotherapy and Oncology

Year:

2018

Language:

english

File:

PDF, 689 KB

english, 2018

89

Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors

J. C. Sancho-García

Journal:

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

Year:

2010

Language:

english

File:

PDF, 451 KB

english, 2010

90

The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use

Elisa Hernández-Verdugo,Juan Carlos Sancho-García…

Journal:

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

Year:

2017

Language:

english

File:

PDF, 1.40 MB

english, 2017

91

Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives

Canola, Sofia, Graham, Christina, Pérez-Jiménez, Ángel José, Sancho-García, Juan-Carlos, Negri, Fabrizia

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 6.64 MB

english, 2019

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