Publications

2024

127. A. Diaz-Andres, C. Tonnelé and D. Casanova
Electronic Couplings for Triplet–Triplet Annihilation Upconversion in Crystal Rubrene
J. Chem. Theory Comput. 20, 4288-4297 (2024)

126. P. Preethalayam, J. C. Roldao, F. Castet, D. Casanova, S. Radenković and H. Ottosson
3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States
Chem. Eur. J. 30, e202303549 (2024)

125. S. Agrawal, B. Wang, Y. Wu, D. Casanova, and O. Prezhdo
Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics
Nanoscale 16, 8986-8995 (2024)

124. A. E. Izu, J. M. Matxain, and D. Casanova
Reverse intersystem crossing mechanisms in doped triangulenes
Phys. Chem. Chem. Phys. 26, 11459-11468 (2024)

123. S. Agrawal, D. Casanova, D. J. Trivedi, and O. V. Prezhdo
Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis
J. Phys. Chem. Lett. 15, 2202-2208 (2024)

122. J. A. Rodríguez-Jiménez, A. Carreras, D. Casanova
Small-occupation density functional correlation energy correction to wave function approximations
J. Chem. Theory Comput. 20, 1118-1129 (2024)

121. V. Postils, Z. Burešová, D. Casanova, B. Champagne, F. Bureš, V. Rodriguez, F. Castet
Second-order nonlinear optical properties of X-shaped pyrazine derivatives
Phys. Chem. Chem. Phys. 26, 1709-1721 (2024)

2023

120. S. Medina Rivero, M. J. Alonso-Navarro, C. Tonnelé, J. M. Marín-Beloqui, F. Suárez-Blas, T. M. Clarke, S. Kang, J. Oh, M. Mar Ramos, D. Kim, D. Casanova, J. L. Segura, J. Casado
V-Shaped Tröger Oligothiophenes Boost Triplet Formation by CT Mediation and Symmetry Breaking
J. Am. Chem. Soc. 145, 27295-27306 (2023)

119. J. P. Calupitan, A. Berdonces-Layunta, A. Aguilar-Galindo, M. Vilas-Varela, D. Peña, D. Casanova, M. Corso, D. G. de Oteyza, T. Wang
Emergence of π-Magnetism in Fused Aza-Triangulenes: Symmetry and Charge Transfer Effects
Nano Lett. 23, 9832-9840 (2023)

118. K. Sven, A. Cebreiro-Gallardo, P. Pokhilko, D. Casanova, A. Krylov
State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks
J. Phys. Chem. A 127, 8459-8472 (2023)

117. M. E. Sandoval-Salinas, G. Ricci, A. J. Pérez-Jiménez, D. Casanova, Y. Olivier, J. C. Sancho-García
Correlation vs. exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons
Phys. Chem. Chem. Phys. 25, 26417-26428 (2023)

116. M. Vilas-Varela, F. Romero-Lara, A. Vegliante, J. P. Calupitan, A. Martínez, L. Meyer, U. Uriarte-Amiano, N. Friedrich, D. Wang, F. Schulz, N. E. Koval, M. E. Sandoval-Salinas, D. Casanova, M. Corso, E. Artacho, D. Peña, J. I. Pascual
On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene
Angew. Chem. Int. Ed. 62, e202307884 (2023)

115. L. Long, S. Medina Rivero, F. Sun, D. Wang, D. Chekulaev, C. Tonnelé, D. Casanova, J. Casado, Y. Zheng
A Single-Crystal Monomer to Single-Crystal Polymer Reaction Activated by a Triplet Excimer in a Zipper Mechanism
Angew. Chem. Int. Ed. 62, e202308780 (2023)

114. B. Wang, Y. Wu, D. Liu, A. S. Vasenko, D. Casanova, O. V. Prezhdo
Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics
J. Phys. Chem. Lett. 14, 8289 (2023)

113. Gorgon, S., Lv, K., Grüne, J. et al.
Reversible spin-optical interface in luminescent organic radicals
Nature 620, 538 (2023)

112. A. Diaz-Andres, J. Marín-Beloqui, J. Wang, J. Liu, J. Casado, D. Casanova
Rational design of anti-Kasha photoemission from a biazulene core embedded in an antiaromatic/aromatic hybrid
Chem. Sci. 14, 6420 (2023)

111. C. Naim, R. Vangheluwe, I. Ledoux-Rak, B. Champagne, C. Tonnelé, M. Blanchard-Desce, E. Matito, F. Castet
Electric-field induced second harmonic generation responses of push–pull polyenic dyes: experimental and theoretical characterizations
Phys. Chem. Chem. Phys. 25, 13978 (2023)

110. T. Wang, P. Angulo-Portugal, A. Berdonces-Layunta, A. Jancarik, A. Gourdon, J. Holec, M. Kumar, D. Soler, P. Jelinek, D. Casanova, M. Corso, D. G. de Oteyza, J. P. Calupitan
Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs
J. Am. Chem. Soc. 145, 10333 (2023)

109. T. J. Gately, R. A. Boto, M. J. Tauber, D. Casanova, C. J. Bardeen
Stable Room Temperature Nitrenes Created by Photolysis of Crystalline 4-Azido-2,3,5,6-tetrafluorobenzoic Acid
J. Phys. Chem. C 127, 4816 (2023)

108. J. Wang, F. G. Gámez, J. Marín-Beloqui, A. Diaz-Andres, X. Miao, D. Casanova, J. Casado, J. Liu
Synthesis of a Dicyclohepta[a,g]heptalene-Containing Polycyclic Conjugated Hydrocarbon and the Impact of Non-Alternant Topologies
Angew. Chem. Int. Ed 62, e202217124 (2023)

107. J. A. Rodríguez-Jiménez, A. Carreras, D. Casanova
Spin–Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction
J. Phys. Chem. A 127, 1206 (2023)

106. Y. Dai, A. Calzolari, M. Zubiria-Ulacia, D. Casanova, F. Negri
Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates
Molecules 28, 119 (2023)

105. R. Prieto-Montero, A. Diaz-Andres, A. Prieto-Castañeda, A. Tabero, A. Longarte, A. R. Agarrabeitia, A. Villanueva, M. J. Ortiz, R. Montero, D. Casanova, V. Martínez-Martínez
Halogen-free photosensitizers based on meso-enamine-BODIPYs for bioimaging and photodynamic therapy
J. Mater. Chem. B 311, 169 (2023)

104. A. Krishnan, A. Diaz-Andres, K. P. Sudhakaran, A. T. John, M. Hariharan, D. Casanova
Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes
J. Phys. Org. Chem. 36, e4438 (2023)

2022

103. F. Castet, C. Tonnelé, L. Muccioli, B. Champagne
Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics
Acc. Chem. Res. 55, 3716 (2022)

102. C. Tonnelé, D. Casanova
Rationalization and tuning of doublet emission in organic radicals
J. Mater. Chem. C 10, 13826 (2022)

101. C. Tonnelé, M. Catherin, M. Giorgi, G. Canard, D. Casanova, F. Castet, E. Zabarova, F. Fages
Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore
Dyes and Pigments 207, 110677 (2022)

100. A. Carreras, D. Casanova
Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence
ChemPhotoChem 6, e202200066 (2022)

99. B. Wang, W. Chu, Y. Wu, D. Casanova, W. A. Saidi, and O. V. Prezhdo
Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale
J. Phys. Chem. Lett. 13, 5946 (2022)

98. C. Climent, D. Casanova, J. Feist, F. J. Garcia-Vidal
Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics
Cell Rep. Phys. Sci. 3, 100841 (2022)

97. T. Wang, A. Berdonces-Layunta, N. Friedrich, M. Vilas-Varela, J. P. Calupitan, J. I. Ignacio Pascual, D. Peña, D. Casanova, M. Corso, D. G. de Oteyza
Aza-triangulene: on-surface synthesis and electronic and magnetic properties
J. Am. Chem. Soc. 144, 4522 (2022)

96. I. García-Moreno, V. Postils, E. Rebollar, M. J. Ortiz, A. R. Agarrabeitia, D. Casanova
Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach
Phys. Chem. Chem. Phys. 24, 5929 (2022)

95. A. Carreras, D. Casanova
Simple evaluation of dynamic disorder effects on exciton transport
J. Chem. Phys 156, 044112 (2022)

94. Y. Dai, M. Zubiria-Ulacia, D. Casanova, F. Negri
Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation
Computation 10, 18 (2022)

93. M. Lv, X. Lu, Y. Jiang, M. E. Sandoval-Salinas, D. Casanova, H. Sun, Z. Sun, J. Xu, Prof. Y. Yang, J. Chen
Near-Unity Triplet Generation Promoted via Spiro-Conjugation
Ang. Chem. Int. Ed. 61, e202113190 (2022)

92. R. R. Cranston, B. King, C. Dindault, T. M. Grant, N. A. Rice, C. Tonnelé, L. Muccioli, F. Castet, S. Swaraj, B. H. Lessard
Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors
J. Mater. Chem. C 10, 485 (2022)

91. D. Casanova
Restricted active space configuration interaction methods for strong correlation: Recent developments
WIREs Comput. Mol. Sci. 12, e1561 (2022)

2021

90. A. J. Gillett, C. Tonnelé, G. Londi, G. Ricci, M. Catherin, D. M. L. Unson, D. Casanova, F. Castet, Y. Olivier, W. M. Chen, E. Zaborova, E. W. Evans, B. H. Drummond, P. J. Conaghan, L.-S. Cui, N. C. Greenham, Y. Puttisong, F. Fages, D. Beljonne, R. H. Friend Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors
Nat. Commun. 12, 6640 (2021)

89. T. N. Lewis, C. Tonnelé, W. G. Shuler, Z. A. Kasun, H. Sato, A. J. Berges, J. R. Rodriguez, M. J. Krische, D. Casanova, C. J. Bardeen
Chemical Tuning of Exciton versus Charge-Transfer Excited States in Conformationally Restricted Arylene Cages
J. Am. Chem. Soc. 143, 18548 (2021)

88. L. Lescos, P. Beaujean, C. Tonnelé, P. Aurel, M. Blanchard-Desce, V. Rodriguez, M. de Wergifosse, B. Champagne, L. Muccioli, F. Castet
Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water
Phys. Chem. Chem. Phys. 23, 23643 (2021)

87. M. Mansouri, D. Casanova, P. Koval, D. Sánchez-Portal
GW approximation for open-shell molecules: a first-principles study
New J. Phys. 23, 093027 (2021)

86. V. Postils, F. Ruipérez, D. Casanova
Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
J. Chem. Theory Comput. 17, 5825 (2021)

85. Z. Xu, D. Hean, C. Climent, D. Casanova, M. O. Wolf
Switching between TADF and RTP: anion-regulated photoluminescence in organic salts and co-crystals
Mater. Adv. 2, 5777 (2021)

84. E. Epifanovsky, …, A. Carreras, E. Ramos-Cordoba, D. Casanova,…, A. I. Krylov
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
J. Chem. Phys. 155, 084801 (2021)

83. A. Diaz-Andres, D. Casanova
Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity
J. Phys. Chem. Lett. 12, 7400 (2021)

82. S. Medina Rivero, J. Urieta-Mora, A. Molina-Ontoria, C. Martín-Fuentes, J. I. Urgel, M. Zubiria-Ulacia, V. Lloveras, D. Casanova, J. I. Martínez, J. Veciana, D. Écija, N. Martín, J. Casado
A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch
Angew. Chem. Int. Ed. 60, 17887 (2021)

81. V. Kachwal, A. Srivastava, S. Thakar, M. Zubiria-Ulacia, D. Gautam, S. Majumder, K. P. Venkatesh, D. Casanova, R. Chowdhury, N. Rath, S. Mukherjee, P. Alemany and I. R. Laskar
Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium
Mater. Adv. 2, 4804 (2021)

80. R. Cranston, M. C. Vebber, N. A. Rice, C. Tonnelé, F. Castet, L. Muccioli, J. L. Brusso, B. H. Lessard
N-Type Solution-Processed Tin versus Silicon Phthalocyanines: A Comparison of Performance in Organic Thin-Film Transistors and in Organic Photovoltaics
ACS Appl. Electron. Mater. 3, 1873 (2021)

79. S. Escayola, C. Tonnelé, E. Matito, A. Poater, H. Ottosson, M. Solà, D. Casanova
Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds
Angew. Chem. Int. Ed. 60, 10255 (2021)

78. J. A. Rodríguez, A. Carreras, D. Casanova
Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
J. Chem. Phys. 154, 124116 (2021)

77. M. E. Sandoval-Salinas, D. Casanova
The Doubly Excited State in Singlet Fission
ChemPhotoChem 5, 282 (2021)

76. Y. Huang, I. A. Buyanova, C. Phansa, M. E. Sandoval-Salinas, D. Casanova, W. K. Myers, N. C. Greenham, A. Rao, W. M. Chen, Y. Puttisong
Competition between triplet pair formation and excimer-like recombination controls singlet fission yield
Cell Rep. Phys. Sci. 2, 100339 (2021)

75. R. R. Cranston, M. C. Vebber, J. F. Berbigier, N. A. Rice, C. Tonnelé, Z. J. Comeau, N. T. Boileau, J. L. Brusso, A. J. Shuhendler, F. Castet, L. Muccioli, T. L. Kelly, B. H. Lessard
Thin-Film Engineering of Solution-Processable n-Type Silicon Phthalocyanines for Organic Thin-Film Transistors
ACS Appl. Mater. Interfaces 13, 1008 (2021)

74. B. King, O. A. Melville, N. A. Rice, S. Kashani, C. Tonnelé, H. Raboui, S. Swaraj, T. M. Grant, T. McAfee, T. P. Bender, H. Ade, F. Castet, L. Muccioli, B. H. Lessard
Silicon Phthalocyanines for n-Type Organic Thin-Film Transistors: Development of Structure–Property Relationships
ACS Appl. Electron. Mater. 3, 325 (2021)

73. Z. Xu, C. Climent, C. M. Brown, D. Hean, C. J. Bardeen, D. Casanova, M. O. Wolf
Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state
Chem. Sci. 12, 188 (2021)

2020

72 A. Carreras, H. Jiang, P. Pokhilko, A. I. Krylov, P. M. Zimmerman, D. Casanova
Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
J. Chem. Phys. 153, 214107 (2020)

71 M. Lv, M. Yu, M. E. Sandoval‐Salinas, J. Xu, Z. Lei, D. Casanova, Y. Yang, J. Chen
Engineering the Charge‐Transfer State to Facilitate Spin–Orbit Charge Transfer Intersystem Crossing in Spirobis[anthracene]diones
Angew. Chem. Int. Ed. 59, 22179-22184 (2020)

70 O. Uranga-Barandiaran, D. Casanova, F. Castet
Flavylium Fluorophores as Near-Infrared Emitters
ChemPhysChem 21, 2243-2248 (2020)

69 M. Zubiria-Ulacia, J. M. Matxain, D. Casanova
The role of CT excitations in PDI aggregates
Phys. Chem. Chem. Phys. 22, 15908-15918 (2020)

68 I. Rivilla, B. Aparicio, J. M. Bueno, D. Casanova, C. Tonnelé, Z. Freixa, P. Herrero, C. Rogero, J. I. Miranda, R. M. Martínez-Ojeda, F. Monrabal, B. Olave, T. Shäfer, P. Artal, D. Nygren, F. P. Cossío, J. J. Gómez-Cadenas
Fluorescent bicolour sensor for low-background neutrinoless double β decay experiments
Nature 583, 48-54 (2020)

67 J. He, D. Casanova, W-H. Fang, R. Long, O. V. Prezhdo
MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at the MAPbI3/CuSCN Heterojunction
J. Phys. Chem. Lett. 11, 4481-4489 (2020)

66 G. Salvitti, F. Negri, A. J. J. Pérez-Jiménez, E. San-Fabián, D. Casanova, J. C. Sancho-García
Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods
J. Phys. Chem. A 124, 3590-3600 (2020)

65 M. Catherin, O. Uranga-Barandiaran, A. Brosseau, R. Métivier, D. Canard, A. D’Aléo, D. Casanova, F. Castet, F. Fages
Exciton interactions, excimer formation, and [2π+2π] photodimerization in nonconjugated curcuminoid-BF2 dimers
Chem. Eur. J. 26, 3818-3828 (2020)

64 D. Casanova, A. Krylov
Spin-Flip Methods in Quantum Chemistry
Phys. Chem. Chem. Phys. 22, 4326-4342 (2020)

2019

63. A. S. Hacker, M. Pavano, J. E. Wood, H. Hashimoto, K. M. D’Ambrosio, C. K. Frederickson, J. L. Zafra, C. J. Gómez-García, V. Postils, A. Ringer McDonald, D. Casanova, D. K. Frantz, J. Casado
Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character
Chem. Commun. 55, 14186 (2019)

62. J. Kim, J. Oh, S. Park, J. L. Zafra, J. R. DeFrancisco, D. Casanova, M. Lim, J. D. Tovar, J. Casado, D. Kim
Two-electron transfer stabilized by excited-state aromatization
Nat. Commun. 10, 4983 (2019)

61. Z. Li, T. Y. Gopalakrishna, Y. Han, Y. Gu, L. Yuan, W. Zeng, D. Casanova, J. Wu
[6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character
J. Am. Chem. Soc. 141, 16266 (2019)

60. S. J. Grabowski, D. Casanova, E. Formoso, J. M. Ugalde
Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis
ChemPhysChem 20, 2443 (2019)

59. J. M. Matxain, J. M. Ugalde, V. Mujica, S. I. Allec, B. M. Wong, D. Casanova
Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes
ChemPhotoChem 3, 770 (2019)

58. C. D. Cruz, J. Yuan, C. Climent, N. T. Tierce, P. R. Christensen, E. L. Chronister, D. Casanova, M. O. Wolf, C. J. Bardeen
Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers
Chem. Sci. 10, 7561 (2019)

57. C. Zhang, S. Medina-Rivero, W. Liu, D. Casanova, X. Zhu, J. Casado
Stable Cross-Conjugated Tetrathiophene Diradical
Angew. Chem. Int. Ed. 58, 11291 (2019)

56. A. Carreras, S. Conejeros, A. Camón, A. García, N. Casañ-Pastor, P. Alemany, E. Canadell
Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver–Copper Oxide AgCuO2
Inorg. Chem. 58, 7026 (2019)

55. A. Carreras, L. Fuligni, P. Alemany, M. Llunell, J. Maria Bofill, W. Quapp
Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes
Phys. Chem. Chem. Phys. 21, 11395 (2019)

54. M. E. Sandoval-Salinas, A. Carreras, J. Casado, D. Casanova
Singlet fission in spiroconjugated dimers
J. Chem. Phys. 150, 204306 (2019)

53. M. E. Sandoval-Salinas, A. Carreras, D. Casanova
Triangular graphene nanofragments: open-shell character and doping
Phys. Chem. Chem. Phys. 21, 9069 (2019)

52. D. Yuan, D. Huang, S. Medina Rivero, A. Carreras, C. Zhang, Y. Zou, X. Jiao, C. R. McNeill, X. Zhu, C. Di, D. Zhu, D. Casanova, J. Casado
Cholesteric Aggregation at the Quinoidal-to-Diradical Border Enabled Stable n-Doped Conductor
Chem 5, 964 (2019)

51. D. López-Carballeira, M. Zubiria, D. Casanova, F. Ruipérez
Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character
Phys. Chem. Chem. Phys. 21, 7941 (2019)

50. A. Carreras, O. Uranga-Barandiaran, F. Castet, D. Casanova
Photophysics of Molecular Aggregates from Excited State Diabatization
J. Chem. Theory Comput. 15, 2320 (2019)

49. M. M. Siddiqui, S. K. Sarkar, S. Sinhababu, P. N. Ruth, R. Herbst-Irmer, D. Stalke, M. Ghosh, M. Fu, L. Zhao, D. Casanova, G. Frenking, B. Schwederski, W. Kaim, and H. W. Roesky
Isolation of Transient Acyclic Germanium(I) Radicals Stabilized by Cyclic Alkyl(amino) Carbenes
J. Am. Chem. Soc. 141, 1908 (2019)

48. A. Pérez-Guardiola, R. Ortiz-Cano, M. E. Sandoval-Salinas, J. Fernández-Rossier, D. Casanova, A. J. Pérez-Jiménez and J. C. Sancho-García
From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods
Phys. Chem. Chem. Phys. 21, 2547 (2019)

47. Y. Ni, M. E. Sandoval-Salinas, T. Tanaka, H. Phan, T. S. Herng, T. Y. Gopalakrishna, J. Ding, A. Osuka, D. Casanova, J. Wu
[n]Cyclo-para-biphenylmethine Polyradicaloids: [n]Annulene Analogs and Unusual Valence Tautomerization
Chem 5, 108 (2019)

46. A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany
Effects of Temperature on the Shape and Symmetry of Molecules and Solids
Chem. Eur. J. 25, 673 (2019)

2018

45. W. Li, J. Tang, D. Casanova, O. V. Prezhdo
Time-Domain ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite
ACS Energy Lett. 3, 2713 (2018)

44. O. Uranga-Barandiaran, M. Catherin, E. Zaboroba, A. D’Aléo, F. Fages, F. Castet, D. Casanova
Optical properties of quadrupolar and bi-quadrupolar dyes: intra and inter chromophoric interactions
Phys. Chem. Chem. Phys. 20, 24623 (2018)

43. D. Yuan, S. Medina-Rivero, P. Mayorga-Burrezo, L. Ren, M. E. Sandoval-Salinas, S. J. Grabowski, D. Casanova, X. Zhu, J. Casado
Thieno[3,4-c]pyrrole-4,6-dione Oligothiophenes Have Two Crossed Paths for Electron Delocalization
Chem. Eur. J. 24, 13523 (2018)

42. D. López-Caballeira, D. Casanova, F. Ruipérez
Potential Use of Squarates and Croconates as Singlet Fission Sensitizers
ChemPhysChem 19, 2224 (2018)

41. D. Casanova
Theoretical Modeling of Singlet Fission
Chem. Rev. 118, 7164 (2018)

40. S. Medina-Rivero, P. Mayorga-Burrezo, M. E. Sandoval-Salinas, T. Li, F. J. Ramírez, D. Casanova, X. Wang, J. Casado
Isomerism, Diradical Signature, and Raman Spectroscopy: Underlying Connections in Diamino Oligophenyl Dications
ChemPhysChem 19, 1465 (2018)

39. C. Liu, M. E. Sandoval-Salinas, Y. Hong, T. Y. Gopalakrishna, H. Phan, N. Aratani, T. S. Herng, J. Ding, H. Yamada, D. Kim, D. Casanova, J. Wu
Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity
Chem 4, 1586 (2018)

38. T. Neuman, R. Esteban, D. Casanova, F. J. García-Vidal, J. Aizpurua
Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation
Nano Lett. 18, 2358 (2018)

37. D. Casanova
Short-range density functional correlation within the restricted active space CI method
J. Chem. Phys. 148, 124118 (2018)

36. J. Wang, G. Kim, M. E. Sandoval-Salinas, H. Phan, T. Y. Gopalakrishna, X. Lu, D. Casanova, D. Kim, J. Wu
Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons
Chem. Sci. 9, 3395 (2018)

35. A. Pérez-Guardiola, M. E. Sandoval-Salinas, D. Casanova, E. San Fabián, A. J. José Pérez-Jiménez, J. C. Sancho-García
The Role of Topology in Organic Molecules: Origin and Comparison of the Radical Character in Linear and Cyclic Oligoacenes and Related Oligomers
Phys. Chem. Chem. Phys. 20, 7112 (2018)

34. H. Ye, G. Liu, S. Liu, D. Casanova, X. Ye, X. Tao, Q. Zhang, Q. Xiong
Molecular barrier enhanced aromatic fluorophores in co-crystals with unity quantum efficiency
Angew. Chem. Int. Ed. 57, 1928 (2018)

33. S. Pal, D. Casanova, O. V. Prezhdo
Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation
Nano Lett. 18, 58 (2018)

2017

32. D. López-Carballeria, D. Casanova, F. Ruipérez
Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives
Phys. Chem. Chem. Phys. 19, 30227 (2017)

31. M. Desroches, P. Mayorga Burrezo, J. Boismenu-lavoie, M. Peña Alvarez, C. Gómez Garcia, J. M. Matxain, D. Casanova, J. F. Morin, J. Casado
Breaking Bonds and Forming Nanographene Diradicals with Pressure
Angew. Chem. Int. Ed. 56, 16212 (2017)

30. X. Lu, S. Lee, Y. Hong, H. Phan, T. Y. Gopalakrishna, T. Seng Herng, T. Tanaka, M. E. Sandoval-Salinas, W. Zeng, J. Ding, D. Casanova, A. Osuka, D. Kim, J. Wu
Fluorenyl Based Macrocyclic Polyradicaloids
J. Am. Chem. Soc. 139, 13173 (2017)

29. C. Climent, P. Alam, S. Pasha, G. Kaur, A. Roychoudhury, I. Rahaman Laskar, P. Alemany, D. Casanova
Dual emission and Multi-Stimuli-Response in Iridium(III) complexes with Aggregation-Induced Enhanced Emission: Application to Quantitative CO2 Detection
J. Mater. Chem. C 5, 7784 (2017)

28. J. Uranga, J. M. Matxain, X. Lopez, J. M. Ugalde, D. Casanova
Photosensitization mechanism of Cu(II) porphyrins
Phys. Chem. Chem. Phys. 19, 20533 (2017)

27. C. Climent, M. Barbatti, M. Wolf, C. J. Bardeen, D. Casanova
The photophysics of naphthalene dimers controlled by the sulfur bridge oxidation
Chem. Sci. 8, 4941 (2017)

26. R. Long, D. Casanova, W. H. Fang, O. V. Prezhdo
Donor-Acceptor Interaction Determines the Mechanism of Photo-Induced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding
J. Am. Chem. Soc. 139, 2619 (2017)

25. P. Alam, S. Dash, C. Climent, G. Kaur, A. R. Choudhury, D. Casanova, P. Alemany, R. Choudhury, I. R. Laskar
Aggregation Induced Emission’ Active Iridium(III) Complexes with Applications in Mitochondrial Staining
RSC Adv. 7, 5642 (2017)

2016

24. C. Climent, A. Carreras, P. Alemany, D. Casanova
A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects
Chem. Phys. Lett. 663, 45 (2016)

23. E. Matito, D. Casanova, X. Lopez, J. M. Ugalde
Exact exchange–correlation functional for the infinitely stretched hydrogen molecule
Theor. Chem. Acc. 135, 226 (2016)

22. X. Feng, D. Casanova, A. I. Krylov
Intra- and Inter-Molecular Singlet Fission in Covalently Linked Dimers
J. Phys. Chem. C 120, 19070 (2016)

21. P. Alam, C. Climent, G. Kaur, D. Casanova, A. R. Choudhury, A. Gupta, P. Alemany, I. R. Laska
Exploring the origin of ‘Aggregation-Induced Emission’ activity and mechanofluorochromism in organometallic iridium(III) cationic complexes: influence of counter ions
Cryst. Growth Des. 16, 5738 (2016)

20. R. Huang, H. Phan, T. S. Herng, P. Hu, W. Zeng, S. Q. Dong, S. Das, Y. Shen, J. Ding, D. Casanova, J. Wu
Higher order pi-conjugated polycyclic hydrocarbons with open-shell singlet ground state: nonazethrene versus nonacene
J. Am. Chem. Soc. 138, 10323 (2016)

19. S. Das, T. S. Herng, J. L. Zafra, P. Mayorga Burrezo, M. Kitano, M. Ishida, T. Y. Gopalakrishna, P. Hu, A. Osuka, J. Casado, J. Ding, D. Casanova, J. Wu
Fully-fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters
J. Am. Chem. Soc. 138, 7782 (2016)

18. D. Casanova, A. J. M. Matxain, J. M. Ugalde
Plasmonic Resonances in the Al13 Cluster: Quantification and Origin of Exciton Collectivity
J. Phys. Chem. C 120, 12742 (2016)

17. A. Prlj, M. E. Sandoval-Salinas, D. Casanova, D. Jacquemin, C. Corminboeuf
Low Lying ππ* State of Heteroaromatic Molecules: A Challenge for Excited State Methods
J. Chem. Theory Comput. 12, 2652 (2016)

16. D. Casanova, A. I. Krylov
Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems
J. Chem. Phys. 144, 014102 (2016)

2015

15. C. D. Cruz, P. R. Christensen, E. L. Chronister, D. Casanova, M. O. Wolf, C. J. Bardeen
Sulfur-bridged terthiophene dimers: how sulfur oxidation state controls inter-chromophore electronic coupling
J. Am. Chem. Soc. 137, 12552 (2015)

14. A. V. Luzanov, D. Casanova, X. Feng, A. I. Krylov
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
J. Chem. Phys. 142, 224104 (2015)

13. D. Casanova
Bright Fission: Singlet Fission into a Pair of Emitting States
J. Chem. Theory Comput. 11, 2642 (2015)

12. O. Varnavski, N. Abeyasinghe, J. Aragó, J.J. Serrano-Pérez, E. Ortí, J.T. López, K. Takimiya, D. Casanova, J. Casado, T. Goodson III
High yield of triplet generation via intramolecular singlet exciton fission in a quinoidal bithiophene
J. Phys. Chem. Lett. 6, 1375 (2015)

11. D. Casanova
Theoretical investigations of the perylene electronic structure: monomer, dimers and excimers
Int. J. Quantum Chem. 115, 442 (2015)

10. Y. Shao, …, D. Casanova, et al.
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Mol. Phys. 113, 184 (2015)

2014

9. D. Casanova
Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach
J. Chem. Phys. 140, 144111 (2014)

8. D. Casanova
How much tetraradical character is present in the Si6Ge9 cluster?
J. Comput. Chem. 35, 944 (2014)

7. D. Casanova
Electronic Structure Study of Singlet Fission in Tetracene Derivatives
J. Chem. Theory Comput. 10, 324 (2014)

6. S. Alvarez, B. Menjón, A. Falceto, D. Casanova, P. Alemany
Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measures Analysis
Inorg. Chem. 53, 12151 (2014)

5. P. Alam, G. Kaur, C. Climent, S. Pasha, D. Casanova, P. Alemany, A.R. Choudhury, I.R. Laskar
New ‘Aggregation Induced Emission (AIE)’ Active Cyclometalated Iridium(III) Based Fluorescent Sensors: High Sensitivity for Mercury(II) Ions
Dalton Trans. 43, 16431 (2014)

4. C. Climent, L. Cabau, D. Casanova, P. Wang, E. Palomares
Molecular Dipole, Dye Structure and Electron Lifetime Relationship in Efficient Dye Sensitized Solar Cells Based on Donor-π-Acceptor Organic Sensitizers
Organic Electronics 15, 3162 (2014)

3. A. Falceto, D. Casanova, P. Alemany, S. Alvarez
Distortions of π-Coordinated Arenes with Anionic Character
Chem. Eur. J. 20, 14674 (2014)

2. C. Climent, P. Alemany, D. Lee, J. Kim, D. Casanova
Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution
J. Phys. Chem. A 118, 6914 (2014)

2013

1. C. Climent, D. Casanova
Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers
Chemical Physics 423, 157 (2013)