Computational Photochemistry Lab
Recent Publications
Computational Photochemistry Labs
109. The first BOAHY-based probe for ClO-: Synthesis, spectral investigations and selective recognition behaviour
Jianjun Huang, Xuan Zhao, Daniel Escudero, Luc Van Meervelt, Dongbin Zheng, Yuyu Fang, Wim Dehaen
Dyes and Pigments, 2024, Volume 221,2024,111826,ISSN 0143-7208
108. Modelling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates
Koen Veys, Manon H.E. Bousquet, Denis Jacquemin, Daniel Escudero,
Journal of Chemical Theory and Computation Article ASAP, 2023
107. First-Principles Calculations of Escited-State Decay Rate Constants in Organic Fluorophores
Mariana T. do Casal, Koen Veys, Manon H. E. Bousquet, Daniel Escudero, and Denis Jacquemin
The Journal of Physical Chemistry A, 2023, 127 (48), 10033-10053
106. Photophysics and Photochemistry of Transition Metal Complexes: Complex Emissive and Photoreactivity Scenarios
Pauline M. Vérité, Daniel Escudero,
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier,2023, ISBN 9780124095472
105. BOPAM: Efficient Synthesis of a Bright Asymmetric Bis-Boron Complex and its Dark Side
Jianjun Huang, Flip de Jong, Davita Martina Elisa van Raamsdonk, Jonathan Vandenwijngaerden, Akane Inoue, Daniel Escudero, Luc Van Meervelt, Mark Van der Auweraer, Wim Dehaen,
Advanced Optical Materials, 2023, 2301328
104. Photophysical Properties of Silver Clusters in Faujasite Zeolites: Does the Crystal Size Matter?
Johannes Vandaele, Flip de Jong, Giacomo Romolini, Hung Tan Pham, Daniel Escudero, and Eduard Fron,
The Journal of Physical Chemistry Letters, 2023; 14, 34, 7626–7631
103. Phosphorescent Properties of Heteroleptic Ir(III) Complexes: Uncovering Their Emissive Species
Prashant Kumar, Manuel Pérez-Escribano, Davita M. E. van Raamsdonk, and Daniel Escudero,
Journal of Physical Chemistry, 2023; 127, 34, 7241–7255
102. Extensive Analysis of the Parameters Influencing Radiative Rates Obtained through Vibronic Calculations
Manon H. E. Bousquet, Thomas V. Papineau, Koen Veys, Daniel Escudero, and Denis Jacquemin,
Journal of Chemical Theory and Computation, 2023; 1549-9618
101. A scientific framework for establishing ultrafast molecular dynamic research in imec’s AttoLab
Laura Galleni, Faegheh S. Sajjadian, Thierry Conard, Ivan Pollentier, Kevin M. Dorney, Fabian Holzmeier, Esben Witting Larsen, Daniel Escudero, Geoffrey Pourtois, Michiel J. van Setten, Paul van der Heide, John S. Petersen,
Proc. SPIE 12498, Advances in Patterning Materials and Processes XL, 124980W, 2023
100. The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework
Manuel Pérez-Escribano, Joanna Jankowska, Giovanni Granucci, Daniel Escudero,
Journal of Chemical Physics, 2023; 158 (12): 124104
99. Tunable and Thermally Stable Luminescence from Polycyclic Aromatic Hydrocarbons Confined in a Zeolitic Imidazolate Framework
Min Tu, Flip de Jong, Cristina Martín, Helge Reinsch, Sabina Rodríguez-Hermida, Arne Meulemans, Eduard Fron, Daniel Escudero, Mark Van der Auweraer, Johan Hofkens, Rob Ameloot,
Advanced Optical Materials, 2023, 11, 2201856
98. Design and Synthesis of Asymmetric Au(III) Complexes Exhibiting Bright Anisotropic Emission for High-Performance Organic Light-Emitting Diodes
Hsin-Hung Kuo, Sudhir Kumar, Rashen Lou Omongos, Mariana T. do Casal, Marc Eduard Usteri, Michael Wörle, Daniel Escudero, Chih-Jen Shih,
Advanced Optical Materials, 2023, 11, 2202519
97. Revisiting the Fluorescence of Benzothiadiazole Derivatives: Anti-Kasha Emission or Not?
Koen Veys, Flip de Jong, Annelies Adriaens, Gitte Coenen, Kylie Coenen, Yvonne De Ligt, Quinten Meysman, Trijntje Paredis, Jesse Stalmans, Prof. Dr. Wim Dehaen, Prof. Dr. Mark Van der Auweraer, Prof. Dr. Daniel Escudero
ChemPhotoChem, 2023, 7, e202200262
96. Confinement of the Triplet States in π-Conjugated BODIPY Dimers Linked with Ethynylene or Butadiynylene Bridges: A Different View on the Effect of Symmetry
Xue Zhang, Mikhail Ivanov, Dr. Zhijia Wang, Manon H. E. Bousquet, Xi Liu, Prof. Yan Wan, Prof. Jianzhang Zhao, Prof. Antonio Barbon, Prof. Daniel Escudero, Prof. Denis Jacquemin, Prof. Matvey Fedin,
Angewandte Chemie International Edition, 2022, 61, e202210419; Angewandte Chemie, 2022, 134, e202210419
95. Anti-Kasha Fluorescence in Molecular Entities: Central Role of Electron–Vibrational Coupling
Koen Veys, Daniel Escudero,
Accounts of Chemical Research, 2022, 55, 18, 2698–2707
94. Unusually high energy barriers for internal conversion in a {Ru(bpy)} chromophore
Agustina Cotic, Koen Veys, Daniel Escudero, Alejandro Cadranel,
Physical Chemistry Chemical Physics, 2022, 24, 26428-26437
93. Modeling X-ray Photoelectron Spectroscopy of Macromolecules Using GW
Laura Galleni, Faegheh S Sajjadian, Thierry Conard, Daniel Escudero, Geoffrey Pourtois, Michiel J van Setten,
The Journal of Physical Chemistry Letters, 2022, 13, 37, 8666–8672
92. In-depth analysis of the photophysics of BOPAHY dyes in solution, glass and film
Flip de Jong, Davy Verhaeghe, Koen Veys, Jianjun Huang, Shandev Pookkandam Parambil, Wim Dehaen, Daniel Escudero, Eduard Fron, Mark Van der Auweraer
Dyes and Pigments, Volume 206, June 2022, 110662
91. High-Valent Pyrazolate-Bridged Platinum Complexes: A Joint Experimental and Theoretical Study
Lorenzo Arnal, Daniel Escudero, Sara Fuertes, Antonio Martin, Violeta Sicilia
Inorganic Chemistry 2022, 61, 32, 12559–12569
90. Naphthalimide-phenothiazine dyads: effect of conformational flexibility and matching of the energy of the charge-transfer state and the localized triplet excited state on the thermally activated delayed fluorescence
Kaiyue Ye, Liyuan Cao, Davita ME van Raamsdonk, Zhijia Wang, Jianzhang Zhao, Daniel Escudero, Denis Jacquemin
Beilstein Archives 2022, 202224. doi:10.3762/bxiv.2022.24.v1
89. Heteropolymetallic Architectures as Snapshots of Transmetallation Processes at Different Degrees of Transfer
David Campillo, Daniel Escudero, Miguel Baya, Antonio Martin
Chemistry–A European Journal 28.7 (2022): e202104538.
88. Computational Protocol to Calculate the Phosphorescence Energy of Pt(II) Complexes: Is the Lowest Triplet Excited State Always Involved in Emission? A Comprehensive Benchmark Study
Prashant Kumar, Daniel Escudero
Inorg. Chem. 2021, 60, 22, 17230–17240
87. Chameleonic Photo-and Mechanoluminescence in Pyrazolate-Bridged NHC Cyclometalated Platinum Complexes
Violeta Sicilia, Lorenzo Arnal, Daniel Escudero, Sara Fuertes, Antonio Martin
Inorg. Chem. 2021, 60, 16, 12274–12284
86. Does Twisted π-Conjugation Framework Always Induce Efficient Intersystem Crossing? A Case Study with Benzo[b]- and [a]Phenanthrene-Fused BODIPY Derivatives and Identification of a Dark State
Yuxin Yan, Andrei A Sukhanov, Manon HE Bousquet, Qinglin Guan, Jianzhang Zhao, Violeta K Voronkova, Daniel Escudero, Antonio Barbon, Yongheng Xing, Gagik G Gurzadyan, Denis Jacquemin
J. Phys. Chem. B 2021, 125, 23, 6280–6295
85. Ligand-Controlled Selectivity in the Pd-Catalyzed C–H/C–H Cross-Coupling of Indoles with Molecular Oxygen
Igor Beckers, Besir Krasniqi, Prashant Kumar, Daniel Escudero, Dirk De Vos
ACS Catal. 2021, 11, 4, 2435–2444
84. Twisted BODIPY derivative: intersystem crossing, electron spin polarization and application as a novel photodynamic therapy reagent
Yu Dong, Prashant Kumar, Partha Maity, Ivan Kurganskii, Shujing Li, Ayhan Elmali, Jianzhang Zhao, Daniel Escudero, Huijian Wu, Ahmet Karatay, Omar F Mohammed, Matvey Fedin
Phys. Chem. Chem. Phys., 2021,23, 8641-8652
83. Thienyl/phenyl bay-substituted perylenebisimides: Intersystem crossing and application as heavy atom-free triplet photosensitizers
FarhanSadiq ZhijiaWang Yuqi Hou Jianzhang Zhao AyhanElmali DanielEscudero AhmetKaratay
Dyes and Pigments
Volume 184, January 2021, 108708
82. Formation of Excimers in Isoquinolinyl Pyrazolate Pt(II) Complexes: Role of Cooperativity Effects
Chattarika Sukpattanacharoen, Prashant Kumar, Yun Chi, Nawee Kungwan, and Daniel Escudero
Inorg. Chem. 2020, 59, 24, 18253–18263
81. Computational Protocol To Predict Anti-Kasha Emissions: The Case of Azulene Derivatives
Koen Veys, Daniel Escudero
The Journal of Physical Chemistry A 2020 124 (36)
80. Unusual spectroscopic and photophysical properties of solvatochromic BODIPY analogues of Prodan
Juan A. González-Vera, Fan Lv, Daniel Escudero, Angel Orte, Xing Guo, Erhong Hao, Eva M. Talavera-Rodriguez, Lijuan Jiao, Noёl Boens, Maria Jose Ruedas-Rama
Dyes and Pigments, Volume 182, 2020
79. Modulation of Solid‐State Aggregation of Square‐Planar Pt(II) Based Emitters: Enabling Highly Efficient Deep‐Red/Near Infrared Electroluminescence
Chen, W.C., Sukpattanacharoen, C., Chan, W.H., Huang, C.C., Hsu, H.F., Shen, D., Hung, W.Y., Kungwan, N., Escudero, D., Lee, C.S. and Chi, Y.
Advanced Functional Materials, p.2002494
78. BOPAHY: a doubly chelated highly fluorescent pyrrole–acyl hydrazone –BF2 chromophore
Parambil, S.P., de Jong, F., Veys, K., Huang, J., Veettil, S.P., Verhaeghe, D., Van Meervelt, L., Escudero, D., Van der Auweraer, M. and Dehaen, W.
Chemical Communications
77. A Solid-State Luminescent Cd(II) Supramolecular Coordination Framework Based on Mixed Luminophores as a Sensor for Discriminatively Selective Detection of Amine Vapors
Tunsrichon, S., Sukpattanacharoen, C., Escudero, D., Kungwan, N., Youngme, S. and Boonmak, J.
Inorganic Chemistry, 59(9), pp.6176-6186
76. Theoretical Study of a Class of Organic D-π-A Dyes for Polymer Solar Cells: Influence of Various π-Spacers
Trang, N.V., Dung, T.N., Cuong, N.T., Hai, L.T.H., Escudero, D., Nguyen, M.T. and Nguyen, H.M.T.
Crystals, 10(3), p.163
75. “Iridium effect” in cyclometalated iridium complexes for p-type dye sensitized solar cells
Légalité, F., Escudero, D., Pellegrin, Y., Blart, E., Jacquemin, D. and Fabrice, O.
Dyes and Pigments, 171, p.107693
74. Red Thermally Activated Delayed Fluorescence and the Intersystem Crossing Mechanisms in Compact Naphthalimide–Phenothiazine Electron Donor/Acceptor Dyads
Tang, G., Sukhanov, A.A., Zhao, J., Yang, W., Wang, Z., Liu, Q., Voronkova, V.K., Di Donato, M., Escudero, D. and Jacquemin, D.
The Journal of Physical Chemistry C, 123(50), pp.30171-30186
73. Heteroatom substitution effect on electronic structures, photophysical properties, and excited-state intramolecular proton transfer processes of 3-hydroxyflavone and its analogues: A TD-DFT study
Sukpattanacharoen, C., Salaeh, R., Promarak, V., Escudero, D. and Kungwan, N.
Journal of Molecular Structure, 1195, pp.280-292
72. Multiple Anti-Kasha Emissions in Transition-Metal Complexes
Röhrs, M. and Escudero, D.
The journal of physical chemistry letters, 10(19), pp.5798-5804
71. Mer‐Ir(ppy)3 to Fac‐Ir(ppy)3 Photoisomerization
Escudero, D.
ChemPhotoChem, 3(9), pp.697-701
70. A macrocyclic tetranuclear Zn II complex as a receptor for selective dual fluorescence sensing of F− and AcO−: effect of a macrocyclic ligand
Chakraborty, T., Dasgupta, S., Bhattacharyya, A., Zangrando, E., Escudero, D. and Das, D.
New Journal of Chemistry, 43(33), pp.13152-13161
69. Photodeactivation Channels of Transition Metal Complexes: A Computational Chemistry Perspective
Escudero, D.
Transition Metals in Coordination Environments (pp. 259-287). Springer, Cham
68. Phenyl- and Pyrazolyl-Functionalized Pyrimidine: Versatile Chromophore of Bis-Tridentate Ir(III) Phosphors for Organic Light-Emitting Diodes
Chen, Y.K., Kuo, H.H., Luo, D., Lai, Y.N., Li, W.C., Chang, C.H., Escudero, D., Jen, A.K.Y., Hsu, L.Y. and Chi, Y.
Chemistry of Materials, 31(17), pp.6453-6464
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Further list