Research Prof. David Casanova

@article{10-1021-acs-jctc-5c01904,
  title = {Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling},
  author = {Alicia Omist and David Casanova},
  journal = {J. Chem. Theory Comput.},
  year = {2026},
  volume = {22},
  number = {2},
  pages = {963--971},
  doi = {10.1021/acs.jctc.5c01904},
  url = {https://doi.org/10.1021/acs.jctc.5c01904},
}

@article{sun-2026-spin-dependent-fluorescence-mediated,
  title = {Spin-Dependent Fluorescence Mediated by Antisymmetric Exchange in Triplet Exciton Pairs},
  author = {Yan Sun and G. Ricci and M. Monteverde and V. Derkach and T. Chanelière and E. Aldridge and D. Casanova and D. Beljonne and J. E. Anthony and A. D. Chepelianskii},
  journal = {Physical Review Letters},
  year = {2026},
  volume = {136},
  number = {21},
  pages = {216903},
  doi = {10.1103/7mt2-968k},
  url = {https://doi.org/10.1103/7mt2-968k},
}

@article{10-1039-d6sc00251j,
  title = {Photochemical reduction of aryl chlorides, bromides, and iodides via ternary EDA complexes with guanidine bases},
  author = {Robert J. Hannan and Alexandria M. Vondran and Sunghwan Cho and Kerry M. Hanson and Claire Tonnelé and David Casanova and Christopher J. Bardeen and Ana Bahamonde},
  journal = {Chem. Sci.},
  year = {2026},
  doi = {10.1039/d6sc00251j},
  url = {https://doi.org/10.1039/d6sc00251j},
}

@article{richards-2026-open-and-closed-shell,
  title = {Open- and Closed-Shell
Roles of Sensitizer and Annihilator
in Pseudo-Single Component Mixtures for Upconversion},
  author = {Kieran D. Richards and Wenzhao Wang and Philipp Thielert and James D. Green and John M. Hudson and Claire Tonnelé and David Casanova and Yoann Olivier and Timothy J. H. Hele and Sabine Richert and Feng Li and Emrys W. Evans},
  journal = {Journal of the American
Chemical Society},
  year = {2026},
  volume = {148},
  number = {33},
  pages = {35375-35385},
  doi = {10.1021/jacs.6c04090},
  url = {https://doi.org/10.1021/jacs.6c04090},
}

@article{10-1002-jcc-70293,
  title = {Localized Molecular Orbitals for Single Excitation Theories},
  author = {Aaditya Manjanath and David Casanova and Ryoji Sahara and Chao‐Ping Hsu},
  journal = {J Comput Chem},
  year = {2026},
  volume = {47},
  number = {1},
  doi = {10.1002/jcc.70293},
  url = {https://doi.org/10.1002/jcc.70293},
}

@article{10-1039-d5cp03907j,
  title = {Limitations of quantum hardware for molecular energy estimation using VQE},
  author = {Abel Carreras and Román Orús and David Casanova},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2026},
  volume = {28},
  number = {4},
  pages = {2834--2846},
  doi = {10.1039/d5cp03907j},
  url = {https://doi.org/10.1039/d5cp03907j},
}

@article{noguchi-2026-elucidating-the-mechanism-of,
  title = {Elucidating
the Mechanism of Photoinduced Sulfur Monoxide
Extrusion from Dianthryl Sulfoxide},
  author = {Hikaru Noguchi and Clàudia Climent and Ka-Ming Tong and Jennifer Yuan and Charles J. Walsby and David Casanova and Michael O. Wolf},
  journal = {Journal of the American
Chemical Society},
  year = {2026},
  volume = {148},
  number = {32},
  pages = {34678-34686},
  doi = {10.1021/jacs.6c09333},
  url = {https://doi.org/10.1021/jacs.6c09333},
}

@article{10-1039-d5qo01343g,
  title = {Electronic structure origins of radical character in triangular fused acenes: sextet stabilization vs. antiaromaticity release},
  author = {Jose Aaron Rodriguez-Jimenez and Jan Patrick Calupitan and David Casanova},
  journal = {ORGANIC CHEMISTRY FRONTIERS},
  year = {2026},
  volume = {13},
  number = {3},
  pages = {794-802},
  doi = {10.1039/d5qo01343g},
  url = {https://doi.org/10.1039/d5qo01343g},
}

@article{chithra-2026-electron-transfer-from-singlet,
  title = {Electron transfer from singlet fission dimers: possibilities and limitations},
  author = {Sree Chithra and Corentin Pigot and Claire Tonnelé and Ashley J. Redman and Sabine Richert and David Casanova and Victor Gray},
  journal = {Chemical Science},
  year = {2026},
  volume = {17},
  number = {26},
  pages = {12970-12980},
  doi = {10.1039/d6sc00259e},
  url = {https://doi.org/10.1039/d6sc00259e},
}

@article{wu-2026-efficient-nonadiabatic-molecular-dynamics,
  title = {Efficient Nonadiabatic Molecular Dynamics with Machine Learning Hamiltonian Interpolation},
  author = {Yifan Wu and Bipeng Wang and Mohit Chaudhary and David Casanova and Oleg V. Prezhdo},
  journal = {The Journal of Physical Chemistry Letters},
  year = {2026},
  volume = {17},
  number = {26},
  pages = {7328-7335},
  doi = {10.1021/acs.jpclett.6c01666},
  url = {https://doi.org/10.1021/acs.jpclett.6c01666},
}

@article{santamar-a-2026-anharmonic-effects-revealed-by,
  title = {Anharmonic Effects Revealed by Temperature-Dependent Phonon Lifetimes and Thermal Conductivities in a π-Conjugated Molecular Crystal},
  author = {Guillermo Santamaría and Francesco Siddi and Abel Carreras and Riccardo Dettori and Michele Simoncelli and Claudio Melis and David Casanova and David Beljonne},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  number = {11},
  pages = {5742-5751},
  doi = {10.1021/acs.jctc.6c00412},
  url = {https://doi.org/10.1021/acs.jctc.6c00412},
}

@article{10-1039-d4cp04022h,
  title = {Using an aromatic linker to optimize charge-resonance states, photodimerization and reversibility in covalent anthracene dimers},
  author = {Kevin Lam and Robert J. Dillon and Abel Carreras and Tomohiko Nishiuchi and Takashi Kubo and Rabih O. Al-Kaysi and David Casanova and Christopher J. Bardeen},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2025},
  volume = {27},
  number = {10},
  pages = {5305-5316},
  doi = {10.1039/d4cp04022h},
  url = {https://doi.org/10.1039/d4cp04022h},
}

@article{10-1021-acs-jctc-5c00514,
  title = {State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin-Orbit Effects},
  author = {Antonio Cebreiro-Gallardo and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2025},
  volume = {21},
  number = {13},
  pages = {6528-6544},
  doi = {10.1021/acs.jctc.5c00514},
  url = {https://doi.org/10.1021/acs.jctc.5c00514},
}

@article{10-1021-acs-jctc-5c00535,
  title = {Pruned-ADAPT-VQE: Compacting Molecular Ansatze by Removing Irrelevant Operators},
  author = {Nonia Vaquero-Sabater and Abel Carreras and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2025},
  volume = {21},
  number = {18},
  pages = {8720-8728},
  doi = {10.1021/acs.jctc.5c00535},
  url = {https://doi.org/10.1021/acs.jctc.5c00535},
}

@article{10-1021-jacs-5c06175,
  title = {Piercing Molecular Graphenes: Precision Synthesis and Photophysics of NBN-Edged Porous Molecular Carbons},
  author = {Yang Yu and Asier Izu and José M. Marín Beloqui and Shammi Rana and Kunal S. Mali and Steven De Feyter and David Casanova and Juan Casado and Junzhi Liu},
  journal = {J. Am. Chem. Soc.},
  year = {2025},
  volume = {147},
  number = {23},
  pages = {20098--20108},
  doi = {10.1021/jacs.5c06175},
  url = {https://doi.org/10.1021/jacs.5c06175},
}

@article{10-1021-acs-jpclett-5c01024,
  title = {Optical Addressability of the Arylnitrene Spin Triplet},
  author = {Gaetano Ricci and Claire Tonnele and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2025},
  volume = {16},
  number = {23},
  pages = {5659-5665},
  doi = {10.1021/acs.jpclett.5c01024},
  url = {https://doi.org/10.1021/acs.jpclett.5c01024},
}

@article{10-1021-acs-jctc-4c01255,
  title = {Magnetic Properties, Spin-Vibration Couplings, and Temperature Effects in Phenalenyl and Triangulene},
  author = {Alicia Omist and Antonio Cebreiro-Gallardo and Matt Hugget and Roberto A. Boto and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2025},
  volume = {21},
  number = {3},
  pages = {1153-1162},
  doi = {10.1021/acs.jctc.4c01255},
  url = {https://doi.org/10.1021/acs.jctc.4c01255},
}

@article{10-1039-d4sc06442a,
  title = {Folded-twisted mechanisms control dynamic redox properties, photophysics and electron transfer of anthanthrene-quinodimethanes},
  author = {Abel Cardenas Valdivia and Frederic Lirette and Jose M. Marin-Beloqui and Abel Carreras and David Casanova and Joel Boismenu-Lavoie and Jean-Francois Morin and Juan Casado},
  journal = {CHEMICAL SCIENCE},
  year = {2025},
  volume = {16},
  number = {4},
  pages = {1925-1931},
  doi = {10.1039/d4sc06442a},
  url = {https://doi.org/10.1039/d4sc06442a},
}

@article{10-1039-d4cp04511d,
  title = {Efficient state-interaction approach for the g-matrix analysis in high-spin molecules},
  author = {Antonio Cebreiro-Gallardo and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2025},
  volume = {27},
  number = {14},
  pages = {7093-7103},
  doi = {10.1039/d4cp04511d},
  url = {https://doi.org/10.1039/d4cp04511d},
}

@article{10-1002-anie-202413988,
  title = {Dibenzoquinone Cyclopentadithiophene Diradicaloids Show Optical Transitions of Different Spin States and Anomalous Near-Infrared Emission},
  author = {Maria Privado and Sergio Moles Quintero and Myriam Barrejon and Pilar La Cruz and P. M. Janaarthana Babu and David Casanova and Fernando Langa and Juan Casado},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2025},
  volume = {64},
  number = {2},
  doi = {10.1002/anie.202413988},
  url = {https://doi.org/10.1002/anie.202413988},
}

@article{10-1021-acs-chemmater-5c01353,
  title = {Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses},
  author = {Yifan Wu and Bipeng Wang and David Casanova and Oleg V. Prezhdo},
  journal = {CHEMISTRY OF MATERIALS},
  year = {2025},
  volume = {37},
  number = {14},
  pages = {5387-5395},
  doi = {10.1021/acs.chemmater.5c01353},
  url = {https://doi.org/10.1021/acs.chemmater.5c01353},
}

@article{10-1021-acs-jpca-5c06818,
  title = {Assessing Second-Order Perturbative Corrections to Restricted Active Space CI for Valence Excitations in Organic Molecules},
  author = {Janaarthana Babu Perumal Marisami and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2025},
  volume = {129},
  number = {50},
  pages = {11736-11748},
  doi = {10.1021/acs.jpca.5c06818},
  url = {https://doi.org/10.1021/acs.jpca.5c06818},
}

@article{10-1002-adom-202500422,
  title = {A New Class of Diarylethene Compounds that Exhibit Turn-On Emission: From Aggregation-Induced Emission to Anti-Kasha Emission},
  author = {Zhen Xu and Josianne Owona and Qian T. Liu and Sarrah Putwa and Lanting Jiang and Ka-Ming Tong and Duane Hean and Brian O. Patrick and Keng C. Chou and Claire Tonnele and Frederic Castet and David Casanova and Michael O. Wolf},
  journal = {ADVANCED OPTICAL MATERIALS},
  year = {2025},
  volume = {13},
  number = {24},
  doi = {10.1002/adom.202500422},
  url = {https://doi.org/10.1002/adom.202500422},
}

@article{10-1039-d4tb02782e,
  title = {A carnitine-based BODIPY photosensitizer},
  author = {Larissa Maierhofer and Ruth Prieto-Montero and Tamara Cubiella and Aitor Diaz-Andres and Noelia Morales-Benitez and David Casanova and Virginia Martinez-Martinez and Maria-Dolores Chiara and Enrique Mann and Jose Luis Chiara},
  journal = {JOURNAL OF MATERIALS CHEMISTRY B},
  year = {2025},
  volume = {13},
  number = {14},
  doi = {10.1039/d4tb02782e},
  url = {https://doi.org/10.1039/d4tb02782e},
}

@article{10-1021-acs-jctc-3c01067,
  title = {Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations},
  author = {Jose Aaron Rodriguez-Jimenez and Abel Carreras and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {3},
  pages = {1118-1129},
  doi = {10.1021/acs.jctc.3c01067},
  url = {https://doi.org/10.1021/acs.jctc.3c01067},
}

@article{10-1039-d3cp04516a,
  title = {Second-order nonlinear optical properties of X-shaped pyrazine derivatives},
  author = {Veronica Postils and Zuzana Buresova and David Casanova and Benoit Champagne and Filip Bures and Vincent Rodriguez and Frederic Castet},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2024},
  volume = {26},
  number = {3},
  pages = {1709-1721},
  doi = {10.1039/d3cp04516a},
  url = {https://doi.org/10.1039/d3cp04516a},
}

@article{10-1039-d4cp00304g,
  title = {Reverse intersystem crossing mechanisms in doped triangulenes},
  author = {Asier E. Izu and Jon M. Matxain and David Casanova},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {15},
  pages = {11459--11468},
  doi = {10.1039/d4cp00304g},
  url = {https://doi.org/10.1039/d4cp00304g},
}

@article{10-1016-j-future-2024-04-060,
  title = {Quantum-centric supercomputing for materials science: A perspective on challenges and future directions},
  author = {Yuri Alexeev and Maximilian Amsler and Marco Antonio Barroca and Sanzio Bassini and Torey Battelle and Daan Camps and David Casanova and Young Jay Choi and Frederic T. Chong and Charles Chung and Christopher Codella and Antonio D. Corcoles and James Cruise and Alberto Di Meglio and Ivan Duran and Thomas Eckl and Sophia Economou and Stephan Eidenbenz and Bruce Elmegreen and Clyde Fare and Ismael Faro and Cristina Sanz Fernandez and Rodrigo Neumann Barros Ferreira and Keisuke Fuji and Bryce Fuller and Laura Gagliardi and Giulia Galli and Jennifer R. Glick and Isacco Gobbi and Pranav Gokhale and Salvador de la Puente Gonzalez and Johannes Greiner and Bill Gropp and Michele Grossi and Emanuel Gull and Burns Healy and Matthew R. Hermes and Benchen Huang and Travis S. Humble and Nobuyasu Ito and Artur F. Izmaylov and Ali Javadi-Abhari and Douglas Jennewein and Shantenu Jha and Liang Jiang and Barbara Jones and Wibe Albert Jong and Petar Jurcevic and William Kirby and Stefan Kister and Masahiro Kitagawa and Joel Klassen and Katherine Klymko and Kwangwon Koh and Masaaki Kondo and Doga Murat Kurkcuoglu and Krzysztof Kurowski and Teodoro Laino and Ryan Landfield and Matt Leininger and Vicente Leyton-Ortega and Ang Li and Meifeng Lin and Junyu Liu and Nicolas Lorente and Andre Luckow and Simon Martiel and Francisco Martin-Fernandez and Margaret Martonosi and Claire Marvinney and Arcesio Castaneda Medina and Dirk Merten and Antonio Mezzacapo and Kristel Michielsen and Abhishek Mitra and Tushar Mittal and Kyungsun Moon and Joel Moore and Sarah Mostame and Mario Motta and Young-Hye Na and Yunseong Nam and Prineha Narang and Yu-ya Ohnishi and Daniele Ottaviani and Matthew Otten and Scott Pakin and Vincent R. Pascuzzi and Edwin Pednault and Tomasz Piontek and Jed Pitera and Patrick Rall and Gokul Subramanian Ravi and Niall Robertson and Matteo A. C. Rossi and Piotr Rydlichowski and Hoon Ryu and Georgy Samsonidze and Mitsuhisa Sato and Nishant Saurabh and Vidushi Sharma and Kunal Sharma and Soyoung Shin and George Slessman and Mathias Steiner and Iskandar Sitdikov and In-Saeng Suh and Eric D. Switzer and Wei Tang and Joel Thompson and Synge Todo and Minh C. Tran and Dimitar Trenev and Christian Trott and Huan-Hsin Tseng and Norm M. Tubman and Esin Tureci and David Garcia Valinas and Sofia Vallecorsa and Christopher Wever and Konrad Wojciechowski and Xiaodi Wu and Shinjae Yoo and Nobuyuki Yoshioka and Victor Wen-zhe Yu and Seiji Yunoki and Sergiy Zhuk and Dmitry Zubarev},
  journal = {FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE},
  year = {2024},
  volume = {160},
  pages = {666-710},
  doi = {10.1016/j.future.2024.04.060},
  url = {https://doi.org/10.1016/j.future.2024.04.060},
}

@article{10-1021-acs-jpclett-4c01616,
  title = {Predictive Guidelines for Electrocyclization of Dithienylethenes},
  author = {Claudia Climent and Zhen Xu and Michael O. Wolf and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2024},
  volume = {15},
  number = {31},
  pages = {8042-8048},
  doi = {10.1021/acs.jpclett.4c01616},
  url = {https://doi.org/10.1021/acs.jpclett.4c01616},
}

@article{10-1021-acs-jctc-4c00329,
  title = {Physically Motivated Improvements of Variational Quantum Eigensolvers},
  author = {Nonia Vaquero-Sabater and Abel Carreras and Roman Orus and Nicholas J. Mayhall and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {12},
  pages = {5133-5144},
  doi = {10.1021/acs.jctc.4c00329},
  url = {https://doi.org/10.1021/acs.jctc.4c00329},
}

@article{10-1039-d4nr00606b,
  title = {Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics},
  author = {Sraddha Agrawal and Bipeng Wang and Yifan Wu and David Casanova and Oleg V. Prezhdo},
  journal = {NANOSCALE},
  year = {2024},
  volume = {16},
  number = {18},
  pages = {8986-8995},
  doi = {10.1039/d4nr00606b},
  url = {https://doi.org/10.1039/d4nr00606b},
}

@article{10-1039-d4sc90232g,
  title = {Perylene-derivative singlet exciton fission in water solution (vol 15, pg 17831, 2024)},
  author = {Chloe Magne and Simona Streckaite and Roberto A. Boto and Eduardo Dominguez-Ojeda and Marina Gromova and Andrea Echeverri and Flavio Siro Brigiano and Minh-Huong Ha-Thi and Marius Franckevicius and Vidmantas Jasinskas and Annamaria Quaranta and Andrew A. Pascal and Matthieu Koepf and David Casanova and Thomas Pino and Bruno Robert and Julia Contreras-Garcia and Daniel Finkelstein-Shapiro and Vidmantas Gulbinas and Manuel J. Llansola-Portoles},
  journal = {CHEMICAL SCIENCE},
  year = {2024},
  volume = {16},
  number = {1},
  pages = {448},
  doi = {10.1039/d4sc90232g},
  url = {https://doi.org/10.1039/d4sc90232g},
}

@article{10-1039-d4sc04732j,
  title = {Perylene-derivative singlet exciton fission in water solution},
  author = {Chloe Magne and Simona Streckaite and Roberto A. Boto and Eduardo Dominguez-Ojeda and Marina Gromova and Andrea Echeverri and Flavio Siro Brigiano and Minh-Huong Ha-Thi and Marius Fanckevicius and Vidmantas Jasinskas and Annamaria Quaranta and Andrew A. Pascal and Matthieu Koepf and David Casanova and Thomas Pino and Bruno Robert and Julia Contreras-Garcia and Daniel Finkelstein-Shapiro and Vidmantas Gulbinas and Manuel J. Llansola-Portoles},
  journal = {CHEMICAL SCIENCE},
  year = {2024},
  volume = {15},
  number = {43},
  doi = {10.1039/d4sc04732j},
  url = {https://doi.org/10.1039/d4sc04732j},
}

@article{10-1039-d4tc02550d,
  title = {Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals},
  author = {Josianne Owona and David Casanova and Lionel Truflandier and Frederic Castet and Claire Tonnele},
  journal = {JOURNAL OF MATERIALS CHEMISTRY C},
  year = {2024},
  volume = {12},
  number = {34},
  pages = {13495-13507},
  doi = {10.1039/d4tc02550d},
  url = {https://doi.org/10.1039/d4tc02550d},
}

@article{10-1021-acs-jpclett-3c03621,
  title = {Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis},
  author = {Sraddha Agrawal and David Casanova and Dhara J. Trivedi and Oleg V. Prezhdo},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2024},
  volume = {15},
  number = {8},
  pages = {2202-2208},
  doi = {10.1021/acs.jpclett.3c03621},
  url = {https://doi.org/10.1021/acs.jpclett.3c03621},
}

@article{10-1021-acs-jctc-4c00185,
  title = {Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene},
  author = {Aitor Diaz-Andres and Claire Tonnele and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {10},
  pages = {4288-4297},
  doi = {10.1021/acs.jctc.4c00185},
  url = {https://doi.org/10.1021/acs.jctc.4c00185},
}

@article{10-1021-acs-jctc-4c00933,
  title = {Electron-Spin Relaxation in Boron-Doped Graphene Nanoribbons},
  author = {Roberto A. Boto and Antonio Cebreiro-Gallardo and Rodrigo E. Menchon and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {22},
  pages = {9906-9916},
  doi = {10.1021/acs.jctc.4c00933},
  url = {https://doi.org/10.1021/acs.jctc.4c00933},
}

@article{10-1038-s41566-024-01458-3,
  title = {Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons},
  author = {Hwan-Hee Cho and Sebastian Gorgon and Giacomo Londi and Samuele Giannini and Changsoon Cho and Pratyush Ghosh and Claire Tonnele and David Casanova and Yoann Olivier and Tomi K. Baikie and Feng Li and David Beljonne and Neil C. Greenham and Richard H. Friend and Emrys W. Evans},
  journal = {NATURE PHOTONICS},
  year = {2024},
  volume = {18},
  number = {9},
  doi = {10.1038/s41566-024-01458-3},
  url = {https://doi.org/10.1038/s41566-024-01458-3},
}

@article{10-1002-chem-202303549,
  title = {3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States},
  author = {Preethanuj Preethalayam and Juan Carlos Roldao and Frederic Castet and David Casanova and Slavko Radenkovic and Henrik Ottosson},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2024},
  volume = {30},
  number = {27},
  doi = {10.1002/chem.202303549},
  url = {https://doi.org/10.1002/chem.202303549},
}

@article{10-1021-jacs-3c06916,
  title = {V-Shaped Troger Oligothiophenes Boost Triplet Formation by CT Mediation and Symmetry Breaking},
  author = {Samara Medina Rivero and Matias J. Alonso-Navarro and Claire Tonnele and Jose M. Marin-Beloqui and Fatima Suarez-Blas and Tracey M. Clarke and Seongsoo Kang and Juwon Oh and M. Mar Ramos and Dongho Kim and David Casanova and Jose L. Segura and Juan Casado},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2023},
  volume = {145},
  number = {50},
  pages = {27295-27306},
  doi = {10.1021/jacs.3c06916},
  url = {https://doi.org/10.1021/jacs.3c06916},
}

@article{10-1021-jacs-3c02027,
  title = {Tuning the Diradical Character of Pentacene Derivatives via Non- Benzenoid Coupling Motifs},
  author = {Tao Wang and Paula Angulo-Portugal and Alejandro Berdonces-Layunta and Andrej Jancarik and Andre Gourdon and Jan Holec and Manish Kumar and Diego Soler and Pavel Jelinek and David Casanova and Martina Corso and Dimas G. de Oteyza and Jan Patrick Calupitan},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2023},
  volume = {145},
  number = {18},
  pages = {10333-10341},
  doi = {10.1021/jacs.3c02027},
  url = {https://doi.org/10.1021/jacs.3c02027},
}

@article{10-1002-anie-202217124,
  title = {Synthesis of a Dicyclohepta[a,g]heptalene-Containing Polycyclic Conjugated Hydrocarbon and the Impact of Non-Alternant Topologies},
  author = {Junting Wang and Fernando Gordillo Gamez and Jose Marin-Beloqui and Aitor Diaz-Andres and Xiaohe Miao and David Casanova and Juan Casado and Junzhi Liu},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2023},
  volume = {62},
  number = {10},
  doi = {10.1002/anie.202217124},
  url = {https://doi.org/10.1002/anie.202217124},
}

@article{10-1021-acs-jpca-3c04134,
  title = {State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks},
  author = {Sven Kahler and Antonio Cebreiro-Gallardo and Pavel Pokhilko and David Casanova and Anna I. Krylov},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2023},
  volume = {127},
  number = {40},
  pages = {8459-8472},
  doi = {10.1021/acs.jpca.3c04134},
  url = {https://doi.org/10.1021/acs.jpca.3c04134},
}

@article{10-1021-acs-jpcc-2c08231,
  title = {Stable Room Temperature Nitrenes Created by Photolysis of Crystalline 4-Azido-2,3,5,6-tetrafluorobenzoic Acid},
  author = {Thomas J. Gately and Roberto A. Boto and Michael J. Tauber and David Casanova and Christopher J. Bardeen},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2023},
  doi = {10.1021/acs.jpcc.2c08231},
  url = {https://doi.org/10.1021/acs.jpcc.2c08231},
}

@article{10-1021-acs-jpca-2c08056,
  title = {Spin-Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction},
  author = {Jose Aaron Rodriguez-Jimenez and Abel Carreras and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2023},
  volume = {127},
  number = {5},
  pages = {1206-1218},
  doi = {10.1021/acs.jpca.2c08056},
  url = {https://doi.org/10.1021/acs.jpca.2c08056},
}

@article{10-1038-s41586-023-06222-1,
  title = {Reversible spin-optical interface in luminescent organic radicals},
  author = {Sebastian Gorgon and Kuo Lv and Jeannine Grune and Bluebell H. Drummond and William K. Myers and Giacomo Londi and Gaetano Ricci and Danillo Valverde and Claire Tonnele and Petri Murto and Alexander S. Romanov and David Casanova and Vladimir Dyakonov and Andreas Sperlich and David Beljonne and Yoann Olivier and Feng Li and Richard H. Friend and Emrys W. Evans},
  journal = {NATURE},
  year = {2023},
  volume = {620},
  number = {7974},
  pages = {538+},
  doi = {10.1038/s41586-023-06222-1},
  url = {https://doi.org/10.1038/s41586-023-06222-1},
}

@article{10-1039-d3sc00405h,
  title = {Rational design of anti-Kasha photoemission from a biazulene core embedded in an antiaromatic/aromatic hybrid},
  author = {Aitor Diaz-Andres and Jose Marin-Beloqui and Junting Wang and Junzhi Liu and Juan Casado and David Casanova},
  journal = {CHEMICAL SCIENCE},
  year = {2023},
  volume = {14},
  number = {23},
  pages = {6420-6429},
  doi = {10.1039/d3sc00405h},
  url = {https://doi.org/10.1039/d3sc00405h},
}

@article{10-1002-anie-202307884,
  title = {On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene},
  author = {Manuel Vilas-Varela and Francisco Romero-Lara and Alessio Vegliante and Jan Patrick Calupitan and Adrian Martinez and Lorenz Meyer and Unai Uriarte-Amiano and Niklas Friedrich and Dongfei Wang and Fabian Schulz and Natalia E. Koval and Maria E. Sandoval-Salinas and David Casanova and Martina Corso and Emilio Artacho and Diego Pena and Jose Ignacio Pascual},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2023},
  volume = {62},
  number = {41},
  doi = {10.1002/anie.202307884},
  url = {https://doi.org/10.1002/anie.202307884},
}

@article{10-3390-molecules28010119,
  title = {Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates},
  author = {Yasi Dai and Alessandro Calzolari and Maria Zubiria-Ulacia and David Casanova and Fabrizia Negri},
  journal = {MOLECULES},
  year = {2023},
  volume = {28},
  number = {1},
  doi = {10.3390/molecules28010119},
  url = {https://doi.org/10.3390/molecules28010119},
}

@article{10-1021-acs-nanolett-3c02586,
  title = {Emergence of π-Magnetism in Fused Aza-Triangulenes: Symmetry and Charge Transfer Effects},
  author = {Jan Patrick Calupitan and Alejandro Berdonces-Layunta and Fernando Aguilar-Galindo and Manuel Vilas-Varela and Diego Pena and David Casanova and Martina Corso and Dimas G. Oteyza and Tao Wang},
  journal = {NANO LETTERS},
  year = {2023},
  volume = {23},
  number = {21},
  pages = {9832-9840},
  doi = {10.1021/acs.nanolett.3c02586},
  url = {https://doi.org/10.1021/acs.nanolett.3c02586},
}

@article{10-1021-acs-jpclett-3c02187,
  title = {Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics},
  author = {Bipeng Wang and Yifan Wu and Dongyu Liu and Andrey S. Vasenko and David Casanova and Oleg V. Prezhdo},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2023},
  volume = {14},
  number = {37},
  pages = {8289-8295},
  doi = {10.1021/acs.jpclett.3c02187},
  url = {https://doi.org/10.1021/acs.jpclett.3c02187},
}

@article{10-1002-poc-4438,
  title = {Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes},
  author = {Akhilesh Krishnan and Aitor Diaz-Andres and Keerthy P. Sudhakaran and Athira T. John and Mahesh Hariharan and David Casanova},
  journal = {JOURNAL OF PHYSICAL ORGANIC CHEMISTRY},
  year = {2023},
  volume = {36(1},
  number = {1, SI},
  pages = {SI)},
  doi = {10.1002/poc.4438},
  url = {https://doi.org/10.1002/poc.4438},
}

@article{10-1039-d3cp02465b,
  title = {Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons},
  author = {M. E. Sandoval-Salinas and G. Ricci and A. J. Perez-Jimenez and D. Casanova and Y. Olivier and J. C. Sancho-Garcia},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2023},
  volume = {25},
  number = {39},
  pages = {26417-26428},
  doi = {10.1039/d3cp02465b},
  url = {https://doi.org/10.1039/d3cp02465b},
}

@article{10-1002-anie-202308780,
  title = {A Single-Crystal Monomer to Single-Crystal Polymer Reaction Activated by a Triplet Excimer in a Zipper Mechanism},
  author = {Lanxin Long and Samara Medina Rivero and Fanxi Sun and Dongsheng Wang and Dimitri Chekulaev and Claire Tonnele and David Casanova and Juan Casado and Yonghao Zheng},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2023},
  volume = {62},
  number = {38},
  doi = {10.1002/anie.202308780},
  url = {https://doi.org/10.1002/anie.202308780},
}

@article{10-1002-cptc-202200066,
  title = {Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence},
  author = {Abel Carreras and David Casanova},
  journal = {CHEMPHOTOCHEM},
  year = {2022},
  volume = {6},
  number = {8},
  doi = {10.1002/cptc.202200066},
  url = {https://doi.org/10.1002/cptc.202200066},
}

@article{10-1063-5-0078406,
  title = {Simple evaluation of dynamic disorder effects on exciton transport},
  author = {Abel Carreras and David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2022},
  volume = {156},
  number = {4},
  doi = {10.1063/5.0078406},
  url = {https://doi.org/10.1063/5.0078406},
}

@article{10-1002-wcms-1561,
  title = {Restricted active space configuration interaction methods for strong correlation: Recent developments},
  author = {David Casanova},
  journal = {WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE},
  year = {2022},
  volume = {12},
  number = {1},
  doi = {10.1002/wcms.1561},
  url = {https://doi.org/10.1002/wcms.1561},
}

@article{10-1039-d2tc01632j,
  title = {Rationalization and tuning of doublet emission in organic radicals},
  author = {Claire Tonnele and David Casanova},
  journal = {JOURNAL OF MATERIALS CHEMISTRY C},
  year = {2022},
  volume = {10},
  number = {37},
  pages = {13826-13833},
  doi = {10.1039/d2tc01632j},
  url = {https://doi.org/10.1039/d2tc01632j},
}

@article{10-1016-j-dyepig-2022-110677,
  title = {Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore},
  author = {Claire Tonnele and Manon Catherin and Michel Giorgi and Gabriel Canard and David Casanova and Frederic Castet and Elena Zaborova and Frederic Fages},
  journal = {DYES AND PIGMENTS},
  year = {2022},
  volume = {207},
  doi = {10.1016/j.dyepig.2022.110677},
  url = {https://doi.org/10.1016/j.dyepig.2022.110677},
}

@article{10-1016-j-xcrp-2022-100841,
  title = {Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics},
  author = {Claudia Climent and David Casanova and Johannes Feist and Francisco J. Garcia-Vidal},
  journal = {CELL REPORTS PHYSICAL SCIENCE},
  year = {2022},
  volume = {3},
  number = {4},
  doi = {10.1016/j.xcrp.2022.100841},
  url = {https://doi.org/10.1016/j.xcrp.2022.100841},
}

@article{10-1002-anie-202113190,
  title = {Near-Unity Triplet Generation Promoted via Spiro-Conjugation},
  author = {Meng Lv and Xicun Lu and Yanrong Jiang and Maria E. Sandoval-Salinas and David Casanova and Haitao Sun and Zhenrong Sun and Jianhua Xu and Youjun Yang and Jinquan Chen},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2022},
  volume = {61},
  number = {4},
  doi = {10.1002/anie.202113190},
  url = {https://doi.org/10.1002/anie.202113190},
}

@article{10-3390-computation10020018,
  title = {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},
  author = {Yasi Dai and Maria Zubiria-Ulacia and David Casanova and Fabrizia Negri},
  journal = {COMPUTATION},
  year = {2022},
  volume = {10},
  number = {2},
  doi = {10.3390/computation10020018},
  url = {https://doi.org/10.3390/computation10020018},
}

@article{10-1039-d2tb01515c,
  title = {Halogen-free photosensitizers based on meso-enamine-BODIPYs for bioimaging and photodynamic therapy},
  author = {Ruth Prieto-Montero and Aitor Diaz Andres and Alejandro Prieto-Castaneda and Andrea Tabero and Asier Longarte and Antonia R. Agarrabeitia and Angeles Villanueva and Maria J. Ortiz and Raul Montero and David Casanova and Virginia Martinez-Martinez},
  journal = {JOURNAL OF MATERIALS CHEMISTRY B},
  year = {2022},
  volume = {11},
  number = {1},
  pages = {169-179},
  doi = {10.1039/d2tb01515c},
  url = {https://doi.org/10.1039/d2tb01515c},
}

@article{10-1039-d1cp05730h,
  title = {Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach},
  author = {Inmaculada Garcia-Moreno and Veronica Postils and Esther Rebollar and Maria J. Ortiz and Antonia R. Agarrabeitia and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2022},
  volume = {24},
  number = {10},
  pages = {5929-5938},
  doi = {10.1039/d1cp05730h},
  url = {https://doi.org/10.1039/d1cp05730h},
}

@article{10-1021-acs-jpclett-2c01452,
  title = {Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale},
  author = {Bipeng Wang and Weibin Chu and Yifan Wu and David Casanova and Wissam A. Saidi and Oleg V Prezhdo},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2022},
  volume = {13},
  number = {25},
  pages = {5946-5952},
  doi = {10.1021/acs.jpclett.2c01452},
  url = {https://doi.org/10.1021/acs.jpclett.2c01452},
}

@article{10-1021-jacs-1c12618,
  title = {Aza-Triangulene: On-Surface Synthesis and Electronic and Magnetic Properties},
  author = {Tao Wang and Alejandro Berdonces-Layunta and Niklas Friedrich and Manuel Vilas-Varela and Jan Patrick Calupitan and Jose Ignacio Pascual and Diego Pena and David Casanova and Martina Corso and Dimas G. Oteyza},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2022},
  volume = {144},
  number = {10},
  pages = {4522-4529},
  doi = {10.1021/jacs.1c12618},
  url = {https://doi.org/10.1021/jacs.1c12618},
}

@article{10-1002-cptc-202000211,
  title = {The Doubly Excited State in Singlet Fission},
  author = {Maria E. Sandoval-Salinas and David Casanova},
  journal = {CHEMPHOTOCHEM},
  year = {2021},
  volume = {5},
  number = {3},
  pages = {282-293},
  doi = {10.1002/cptc.202000211},
  url = {https://doi.org/10.1002/cptc.202000211},
}

@article{10-1039-d1ma00314c,
  title = {Switching between TADF and RTP: anion-regulated photoluminescence in organic salts and co-crystals},
  author = {Zhen Xu and Duane Hean and Claudia Climent and David Casanova and Michael O. Wolf},
  journal = {MATERIALS ADVANCES},
  year = {2021},
  volume = {2},
  number = {17},
  pages = {5777-5784},
  doi = {10.1039/d1ma00314c},
  url = {https://doi.org/10.1039/d1ma00314c},
}

@article{10-1038-s41467-021-26689-8,
  title = {Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors},
  author = {Alexander J. Gillett and Claire Tonnele and Giacomo Londi and Gaetano Ricci and Manon Catherin and Darcy M. L. Unson and David Casanova and Frederic Castet and Yoann Olivier and Weimin M. Chen and Elena Zaborova and Emrys W. Evans and Bluebell H. Drummond and Patrick J. Conaghan and Lin-Song Cui and Neil C. Greenham and Yuttapoom Puttisong and Frederic Fages and David Beljonne and Richard H. Friend},
  journal = {NATURE COMMUNICATIONS},
  year = {2021},
  volume = {12},
  number = {1},
  doi = {10.1038/s41467-021-26689-8},
  url = {https://doi.org/10.1038/s41467-021-26689-8},
}

@article{10-1063-5-0046404,
  title = {Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems},
  author = {Jose Aaron Rodriguez-Jimenez and Abel Carreras and David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2021},
  volume = {154},
  number = {12},
  doi = {10.1063/5.0046404},
  url = {https://doi.org/10.1063/5.0046404},
}

@article{10-1021-acs-jctc-1c00544,
  title = {Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies},
  author = {Veronica Postils and Fernando Ruiperez and David Casanova and V. Postils and F. Ruiperez and D. Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2021},
  volume = {17},
  number = {9},
  pages = {5825-5838},
  doi = {10.1021/acs.jctc.1c00544},
  url = {https://doi.org/10.1021/acs.jctc.1c00544},
}

@article{10-1088-1367-2630-ac1bf3,
  title = {GW approximation for open-shell molecules: a first-principles study},
  author = {Masoud Mansouri and David Casanova and Peter Koval and Daniel Sanchez-Portal},
  journal = {NEW JOURNAL OF PHYSICS},
  year = {2021},
  volume = {23},
  number = {9},
  doi = {10.1088/1367-2630/ac1bf3},
  url = {https://doi.org/10.1088/1367-2630/ac1bf3},
}

@article{10-1002-anie-202100261,
  title = {Guidelines for Tuning the Excited State Huckel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds**},
  author = {Silvia Escayola and Claire Tonnele and Eduard Matito and Albert Poater and Henrik Ottosson and Miquel Sola and David Casanova},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2021},
  volume = {60},
  number = {18},
  pages = {10255-10265},
  doi = {10.1002/anie.202100261},
  url = {https://doi.org/10.1002/anie.202100261},
}

@article{10-1039-d1ma00277e,
  title = {Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium},
  author = {Vishal Kachwal and Abhilasha Srivastava and Sumukh Thakar and Maria Zubiria-Ulacia and Diplesh Gautam and Syamantak Majumder and K. P. Venkatesh and David Casanova and Rajdeep Chowdhury and Nigam Rath and Sudeshna Mukherjee and Pere Alemany and Inamur Rahaman Laskar},
  journal = {MATERIALS ADVANCES},
  year = {2021},
  volume = {2},
  number = {14},
  pages = {4804-4813},
  doi = {10.1039/d1ma00277e},
  url = {https://doi.org/10.1039/d1ma00277e},
}

@article{10-1039-d0sc04715e,
  title = {Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state},
  author = {Zhen Xu and Claudia Climent and Christopher M. Brown and Duane Hean and Christopher J. Bardeen and David Casanova and Michael O. Wolf},
  journal = {CHEMICAL SCIENCE},
  year = {2021},
  volume = {12},
  number = {1},
  pages = {188-195},
  doi = {10.1039/d0sc04715e},
  url = {https://doi.org/10.1039/d0sc04715e},
}

@article{10-1016-j-xcrp-2021-100339,
  title = {Competition between triplet pair formation and excimer-like recombination controls singlet fission yield},
  author = {Yuqing Huang and Irina A. Buyanova and Chanakarn Phansa and Maria E. Sandoval-Salinas and David Casanova and William K. Myers and Neil C. Greenham and Akshay Rao and Weimin M. Chen and Yuttapoom Puttisong},
  journal = {CELL REPORTS PHYSICAL SCIENCE},
  year = {2021},
  volume = {2},
  number = {2},
  doi = {10.1016/j.xcrp.2021.100339},
  url = {https://doi.org/10.1016/j.xcrp.2021.100339},
}

@article{10-1021-jacs-1c08176,
  title = {Chemical Tuning of Exciton versus Charge-Transfer Excited States in Conformationally Restricted Arylene Cages},
  author = {Taylor N. Lewis and Claire Tonnele and William G. Shuler and Zachary A. Kasun and Hiroki Sato and Adam J. Berges and Jacob R. Rodriguez and Michael J. Krische and David Casanova and Christopher J. Bardeen},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2021},
  volume = {143},
  number = {44},
  pages = {18548-18558},
  doi = {10.1021/jacs.1c08176},
  url = {https://doi.org/10.1021/jacs.1c08176},
}

@article{10-1021-acs-jpclett-1c01908,
  title = {Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity},
  author = {Aitor Diaz-Andres and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2021},
  volume = {12},
  number = {31},
  pages = {7400-7408},
  doi = {10.1021/acs.jpclett.1c01908},
  url = {https://doi.org/10.1021/acs.jpclett.1c01908},
}

@article{10-1002-anie-202104294,
  title = {A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch},
  author = {Samara Medina Rivero and Javier Urieta-Mora and Agustin Molina-Ontoria and Cristina Martin-Fuentes and Jose I. Urgel and Maria Zubiria-Ulacia and Vega Lloveras and David Casanova and Jose I. Martinez and Jaume Veciana and David Ecija and Nazario Martin and Juan Casado},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2021},
  volume = {60},
  number = {33},
  pages = {17887-17892},
  doi = {10.1002/anie.202104294},
  url = {https://doi.org/10.1002/anie.202104294},
}

@article{10-1039-d0cp02344b,
  title = {The role of CT excitations in PDI aggregates},
  author = {Maria Zubiria-Ulacia and Jon M. Matxain and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2020},
  volume = {22},
  number = {28},
  pages = {15908-15918},
  doi = {10.1039/d0cp02344b},
  url = {https://doi.org/10.1039/d0cp02344b},
}

@article{10-1039-c9cp06507e,
  title = {Spin-flip methods in quantum chemistry},
  author = {David Casanova and Anna I Krylov},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2020},
  volume = {22},
  number = {8},
  pages = {4326-4342},
  doi = {10.1039/c9cp06507e},
  url = {https://doi.org/10.1039/c9cp06507e},
}

@article{10-1021-acs-jpclett-0c01467,
  title = {MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at the MAPbI3/CuSCN Heterojunction},
  author = {Jinlu He and David Casanova and Wei-Hai Fang and Run Long and Oleg V Prezhdo},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2020},
  volume = {11},
  number = {11},
  pages = {4481-4489},
  doi = {10.1021/acs.jpclett.0c01467},
  url = {https://doi.org/10.1021/acs.jpclett.0c01467},
}

@article{10-1021-acs-jpca-0c01239,
  title = {Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods},
  author = {Giovanna Salvitti and Fabrizia Negri and Angel J. Perez-Jimenez and Emilio San-Fabian and David Casanova and Juan Carlos Sancho-Garcia},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2020},
  volume = {124},
  number = {18},
  pages = {3590-3600},
  doi = {10.1021/acs.jpca.0c01239},
  url = {https://doi.org/10.1021/acs.jpca.0c01239},
}

@article{10-1038-s41586-020-2431-5,
  title = {Fluorescent bicolour sensor for low-background neutrinoless double β decay experiments},
  author = {Ivan Rivilla and Borja Aparicio and Juan M. Bueno and David Casanova and Claire Tonnele and Zoraida Freixa and Pablo Herrero and Celia Rogero and Jose I Miranda and Rosa M. Martinez-Ojeda and Francesc Monrabal and Benet Olave and Thomas Schafer and Pablo Artal and David Nygren and Fernando P. Cossio and Juan J. Gomez-Cadenas},
  journal = {NATURE},
  year = {2020},
  volume = {583},
  number = {7814},
  pages = {48+},
  doi = {10.1038/s41586-020-2431-5},
  url = {https://doi.org/10.1038/s41586-020-2431-5},
}

@article{10-1002-cphc-202000544,
  title = {Flavylium Fluorophores as Near-Infrared Emitters},
  author = {Olatz Uranga-Barandiaran and David Casanova and Frederic Castet},
  journal = {CHEMPHYSCHEM},
  year = {2020},
  volume = {21},
  number = {20},
  pages = {2243-2248},
  doi = {10.1002/cphc.202000544},
  url = {https://doi.org/10.1002/cphc.202000544},
}

@article{10-1002-chem-201905122,
  title = {Exciton Interactions, Excimer Formation, and [2π+2π] Photodimerization in Nonconjugated Curcuminoid-BF2 Dimers},
  author = {Manon Catherin and Olatz Uranga-Barandiaran and Arnaud Brosseau and Remi Metivier and Gabriel Canard and Anthony D'Aleo and David Casanova and Frederic Castet and Elena Zaborova and Frederic Fages},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2020},
  volume = {26},
  number = {17},
  pages = {3818-3828},
  doi = {10.1002/chem.201905122},
  url = {https://doi.org/10.1002/chem.201905122},
}

@article{10-1002-anie-202009439,
  title = {Engineering the Charge-Transfer State to Facilitate Spin-Orbit Charge Transfer Intersystem Crossing in Spirobis[anthracene]diones},
  author = {Meng Lv and Yang Yu and Maria E. Sandoval-Salinas and Jianhua Xu and Zuhai Lei and David Casanova and Youjun Yang and Jinquan Chen},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2020},
  volume = {59},
  number = {49},
  pages = {22179-22184},
  doi = {10.1002/anie.202009439},
  url = {https://doi.org/10.1002/anie.202009439},
}

@article{10-1063-5-0029146,
  title = {Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications},
  author = {Abel Carreras and Hanjie Jiang and Pavel Pokhilko and Anna I Krylov and Paul M. Zimmerman and David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2020},
  volume = {153},
  number = {21},
  doi = {10.1063/5.0029146},
  url = {https://doi.org/10.1063/5.0029146},
}

@article{10-1039-c8sc05598j,
  title = {Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers},
  author = {Chad D. Cruz and Jennifer Yuan and Claudia Climent and Nathan T. Tierce and Peter R. Christensen and Eric L. Chronister and David Casanova and Michael O. Wolf and Christopher J. Bardeen},
  journal = {CHEMICAL SCIENCE},
  year = {2019},
  volume = {10},
  number = {32},
  pages = {7561-7573},
  doi = {10.1039/c8sc05598j},
  url = {https://doi.org/10.1039/c8sc05598j},
}

@article{10-1038-s41467-019-12986-w,
  title = {Two-electron transfer stabilized by excited-state aromatization},
  author = {Jinseok Kim and Juwon Oh and Seongchul Park and Jose L. Zafra and Justin R. DeFrancisco and David Casanova and Manho Lim and John D. Tovar and Juan Casado and Dongho Kim},
  journal = {NATURE COMMUNICATIONS},
  year = {2019},
  volume = {10},
  doi = {10.1038/s41467-019-12986-w},
  url = {https://doi.org/10.1038/s41467-019-12986-w},
}

@article{10-1039-c9cp00641a,
  title = {Triangular graphene nanofragments: open-shell character and doping},
  author = {Maria E. Sandoval-Salinas and Abel Carreras and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2019},
  volume = {21},
  number = {18},
  pages = {9069-9076},
  doi = {10.1039/c9cp00641a},
  url = {https://doi.org/10.1039/c9cp00641a},
}

@article{10-1002-cphc-201900687,
  title = {Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis},
  author = {Slawomir J. Grabowski and David Casanova and Elena Formoso and Jesus M. Ugalde},
  journal = {CHEMPHYSCHEM},
  year = {2019},
  volume = {20},
  number = {19},
  pages = {2443-2450},
  doi = {10.1002/cphc.201900687},
  url = {https://doi.org/10.1002/cphc.201900687},
}

@article{10-1002-anie-201904153,
  title = {Stable Cross-Conjugated Tetrathiophene Diradical},
  author = {Cheng Zhang and Samara Medina Rivero and Wuyue Liu and David Casanova and Xiaozhang Zhu and Juan Casado},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2019},
  volume = {58},
  number = {33},
  pages = {11291-11295},
  doi = {10.1002/anie.201904153},
  url = {https://doi.org/10.1002/anie.201904153},
}

@article{10-1063-1-5097048,
  title = {Singlet fission in spiroconjugated dimers},
  author = {María E. Sandoval-Salinas and Abel Carreras and Juan Casado and David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2019},
  volume = {150},
  number = {20},
  doi = {10.1063/1.5097048},
  url = {https://doi.org/10.1063/1.5097048},
}

@article{10-1021-acs-jctc-9b00019,
  title = {Photophysics of Molecular Aggregates from Excited State Diabatization},
  author = {Abel Carreras and Olatz Uranga-Barandiaran and Frederic Castet and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2019},
  volume = {15},
  number = {4},
  pages = {2320-2330},
  doi = {10.1021/acs.jctc.9b00019},
  url = {https://doi.org/10.1021/acs.jctc.9b00019},
}

@article{10-1021-jacs-8b13434,
  title = {Isolation of Transient Acyclic Germanium(I) Radicals Stabilized by Cyclic Alkyl(amino) Carbenes},
  author = {Mujahuddin M. Siddiqui and Samir Kumar Sarkar and Soumen Sinhababu and Paul Niklas Ruth and Regine Herbst-Irmer and Dietmar Stalke and Munmun Ghosh and Mingxing Fu and Lili Zhao and David Casanova and Gernot Frenking and Brigitte Schwederski and Wolfgang Kaim and Herbert W. Roesky},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2019},
  volume = {141},
  number = {5},
  pages = {1908-1912},
  doi = {10.1021/jacs.8b13434},
  url = {https://doi.org/10.1021/jacs.8b13434},
}

@article{10-1039-c8cp07358a,
  title = {Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character},
  author = {Diego Lopez-Carballeira and Maria Zubiria and David Casanova and Fernando Ruiperez and D. Lopez-Carballeira and M. Zubiria and D. Casanova and F. Ruiperez},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2019},
  volume = {21},
  number = {15},
  pages = {7941-7952},
  doi = {10.1039/c8cp07358a},
  url = {https://doi.org/10.1039/c8cp07358a},
}

@article{10-1039-c8cp06615a,
  title = {From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods},
  author = {A. Perez-Guardiola and R. Ortiz-Cano and M. E. Sandoval-Salinas and J. Fernandez-Rossier and D. Casanova and A. J. Perez-Jimenez and J. C. Sancho-Garcia},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2019},
  volume = {21},
  number = {5},
  pages = {2547-2557},
  doi = {10.1039/c8cp06615a},
  url = {https://doi.org/10.1039/c8cp06615a},
}

@article{10-1039-c9cc07474k,
  title = {Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character},
  author = {Allison S. Hacker and Mauricio Pavano and James E. II Wood and Hannah Hashimoto and Kyle M. D'Ambrosio and Conerd K. Frederickson and Jose. L. Zafra and Carlos J. Gomez-Garcia and Veronica Postils and Ashley Ringer McDonald and David Casanova and Derik K. Frantz and Juan Casado},
  journal = {CHEMICAL COMMUNICATIONS},
  year = {2019},
  volume = {55},
  number = {94},
  pages = {14186-14189},
  doi = {10.1039/c9cc07474k},
  url = {https://doi.org/10.1039/c9cc07474k},
}

@article{10-1016-j-chempr-2019-02-010,
  title = {Cholesteric Aggregation at the Quinoidal-to-Diradical Border Enabled Stable n-Doped Conductor},
  author = {Dafei Yuan and Dazhen Huang and Samara Medina Rivero and Abel Carreras and Cheng Zhang and Ye Zou and Xuechen Jiao and Christopher R. McNeill and Xiaozhang Zhu and Chong-an Di and Daoben Zhu and David Casanova and Juan Casado},
  journal = {CHEM},
  year = {2019},
  volume = {5},
  number = {4},
  pages = {964-976},
  doi = {10.1016/j.chempr.2019.02.010},
  url = {https://doi.org/10.1016/j.chempr.2019.02.010},
}

@article{10-1002-cptc-201900128,
  title = {Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes},
  author = {Jon M. Matxain and Jesus M. Ugalde and Vladimiro Mujica and Sarah I Allec and Bryan M. Wong and David Casanova and J. M. Matxain and J. M. Ugalde and V. Mujica and S. I. Allec and B. M. Wong and D. Casanova},
  journal = {CHEMPHOTOCHEM},
  year = {2019},
  volume = {3(9},
  number = {9, SI},
  pages = {SI), 770-777},
  doi = {10.1002/cptc.201900128},
  url = {https://doi.org/10.1002/cptc.201900128},
}

@article{10-1016-j-chempr-2018-09-025,
  title = {[n]Cyclo-para-biphenylmethine Polyradicaloids: [n]Annulene Analogs and Unusual Valence Tautomerization},
  author = {Yong Ni and Maria Eugenia Sandoval-Salinas and Takayuki Tanaka and Hoa Phan and Tun Seng Herng and Tullimilli Y. Gopalakrishna and Jun Ding and Atsuhiro Osuka and David Casanova and Jishan Wu},
  journal = {CHEM},
  year = {2019},
  volume = {5},
  number = {1},
  pages = {108-121},
  doi = {10.1016/j.chempr.2018.09.025},
  url = {https://doi.org/10.1016/j.chempr.2018.09.025},
}

@article{10-1021-jacs-9b09780,
  title = {[6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character},
  author = {Zhengtao Li and Tullimilli Y. Gopalakrishna and Yi Han and Yanwei Gu and Liu Yuan and Wangdong Zeng and David Casanova and Jishan Wu},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2019},
  volume = {141},
  number = {41},
  pages = {16266-16270},
  doi = {10.1021/jacs.9b09780},
  url = {https://doi.org/10.1021/jacs.9b09780},
}

@article{10-1021-acsenergylett-8b01608,
  title = {Time-Domain ab lnitio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite},
  author = {Wei Li and Jianfeng Tang and David Casanova and Oleg V. Prezhdo},
  journal = {ACS ENERGY LETTERS},
  year = {2018},
  volume = {3},
  number = {11},
  pages = {2713-2720},
  doi = {10.1021/acsenergylett.8b01608},
  url = {https://doi.org/10.1021/acsenergylett.8b01608},
}

@article{10-1002-chem-201801880,
  title = {Thieno[3,4-c]pyrrole-4,6-dione Oligothiophenes Have Two Crossed Paths for Electron Delocalization},
  author = {Dafei Yuan and Samara Medina Rivero and Paula Mayorga Burrezo and Longbin Ren and Maria E. Sandoval-Salinas and Slawomir J. Grabowski and David Casanova and Xiaozhang Zhu and Juan Casado},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2018},
  volume = {24},
  number = {51},
  pages = {13523-13534},
  doi = {10.1002/chem.201801880},
  url = {https://doi.org/10.1002/chem.201801880},
}

@article{10-1021-acs-chemrev-7b00601,
  title = {Theoretical Modeling of Singlet Fission},
  author = {David Casanova},
  journal = {CHEMICAL REVIEWS},
  year = {2018},
  volume = {118(15},
  number = {15, SI},
  pages = {SI), 7164-7207},
  doi = {10.1021/acs.chemrev.7b00601},
  url = {https://doi.org/10.1021/acs.chemrev.7b00601},
}

@article{10-1039-c8cp00135a,
  title = {The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers},
  author = {A. Perez-Guardiola and M. E. Sandoval-Salinas and D. Casanova and E. San-Fabian and A. J. Perez-Jimenez and J. C. Sancho-Garcia},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {10},
  pages = {7112-7124},
  doi = {10.1039/c8cp00135a},
  url = {https://doi.org/10.1039/c8cp00135a},
}

@article{10-1039-c7sc05493a,
  title = {Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons},
  author = {Jian Wang and Gakhyun Kim and Maria Eugenia Sandoval-Salinas and Hoa Phan and Tullimilli Y. Gopalakrishna and Xuefeng Lu and David Casanova and Dongho Kim and Jishan Wu},
  journal = {CHEMICAL SCIENCE},
  year = {2018},
  volume = {9},
  number = {13},
  pages = {3395-3400},
  doi = {10.1039/c7sc05493a},
  url = {https://doi.org/10.1039/c7sc05493a},
}

@article{10-1063-1-5018895,
  title = {Short-range density functional correlation within the restricted active space CI method},
  author = {David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2018},
  volume = {148},
  number = {12},
  doi = {10.1063/1.5018895},
  url = {https://doi.org/10.1063/1.5018895},
}

@article{10-1002-cphc-201800329,
  title = {Potential Use of Squarates and Croconates as Singlet Fission Sensitizers},
  author = {D. Lopez-Carballeira and D. Casanova and F. Ruiperez},
  journal = {CHEMPHYSCHEM},
  year = {2018},
  volume = {19},
  number = {17},
  pages = {2224-2233},
  doi = {10.1002/cphc.201800329},
  url = {https://doi.org/10.1002/cphc.201800329},
}

@article{10-1039-c8cp05048a,
  title = {Optical properties of quadrupolar and bi-quadrupolar dyes: intra and inter chromophoric interactions},
  author = {Olatz Uranga-Barandiaran and Manon Catherin and Elena Zaborova and Anthony D'Aleo and Frederic Fages and Frederic Castet and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {38},
  pages = {24623-24632},
  doi = {10.1039/c8cp05048a},
  url = {https://doi.org/10.1039/c8cp05048a},
}

@article{10-1002-anie-201712104,
  title = {Molecular-Barrier-Enhanced Aromatic Fluorophores in Cocrystals with Unity Quantum Efficiency},
  author = {Huanqing Ye and Guangfeng Liu and Sheng Liu and David Casanova and Xin Ye and Xutang Tao and Qichun Zhang and Qihua Xiong},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2018},
  volume = {57},
  number = {7},
  pages = {1928-1932},
  doi = {10.1002/anie.201712104},
  url = {https://doi.org/10.1002/anie.201712104},
}

@article{10-1016-j-chempr-2018-03-020,
  title = {Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity},
  author = {Chunchen Liu and Maria Eugenia Sandoval-Salinas and Yongseok Hong and Tullimilli Y. Gopalakrishna and Hoa Phan and Naoki Aratani and Tun Seng Herng and Jun Ding and Hiroko Yamada and Dongho Kim and David Casanova and Jishan Wu},
  journal = {CHEM},
  year = {2018},
  volume = {4},
  number = {7},
  pages = {1586-1595},
  doi = {10.1016/j.chempr.2018.03.020},
  url = {https://doi.org/10.1016/j.chempr.2018.03.020},
}

@article{10-1002-cphc-201800085,
  title = {Isomerism, Diradical Signature, and Raman Spectroscopy: Underlying Connections in Diamino Oligophenyl Dications},
  author = {Samara Medina Rivero and Paula Mayorga Burrezo and Maria Eugenia Sandoval-Salinas and Tao Li and Francisco J. Ramirez and David Casanova and Xinping Wang and Juan Casado},
  journal = {CHEMPHYSCHEM},
  year = {2018},
  volume = {19},
  number = {12},
  pages = {1465-1470},
  doi = {10.1002/cphc.201800085},
  url = {https://doi.org/10.1002/cphc.201800085},
}

@article{10-1021-acs-nanolett-7b03150,
  title = {Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation},
  author = {Sougata Pal and David Casanova and Oleg V. Prezhdo},
  journal = {NANO LETTERS},
  year = {2018},
  volume = {18},
  number = {1},
  pages = {58-63},
  doi = {10.1021/acs.nanolett.7b03150},
  url = {https://doi.org/10.1021/acs.nanolett.7b03150},
}

@article{10-1021-acs-nanolett-7b05297,
  title = {Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation},
  author = {Tomas Neuman and Ruben Esteban and David Casanova and Francisco J. Garcia-Vidal and Javier Aizpurua},
  journal = {NANO LETTERS},
  year = {2018},
  volume = {18},
  number = {4},
  pages = {2358-2364},
  doi = {10.1021/acs.nanolett.7b05297},
  url = {https://doi.org/10.1021/acs.nanolett.7b05297},
}

@article{10-1039-c7cp05120d,
  title = {Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives},
  author = {Diego Lopez-Carballeira and David Casanova and Fernando Ruiperez},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {44},
  pages = {30227-30238},
  doi = {10.1039/c7cp05120d},
  url = {https://doi.org/10.1039/c7cp05120d},
}

@article{10-1039-c7sc01285c,
  title = {The photophysics of naphthalene dimers controlled by sulfur bridge oxidation},
  author = {Claudia Climent and Mario Barbatti and Michael O. Wolf and Christopher J. Bardeen and David Casanova},
  journal = {CHEMICAL SCIENCE},
  year = {2017},
  volume = {8},
  number = {7},
  pages = {4941-4950},
  doi = {10.1039/c7sc01285c},
  url = {https://doi.org/10.1039/c7sc01285c},
}

@article{10-1039-c7cp03319b,
  title = {Photosensitization mechanism of Cu(II) porphyrinst},
  author = {Jon Uranga and Jon M. Matxain and Xabier Lopez and Jesus M. Ugalde and David Casanova},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2017},
  volume = {19},
  number = {31},
  pages = {20533-20540},
  doi = {10.1039/c7cp03319b},
  url = {https://doi.org/10.1039/c7cp03319b},
}

@article{10-1021-jacs-7b07335,
  title = {Fluorenyl Based Macrocyclic Polyradicaloids},
  author = {Xuefeng Lu and Sangsu Lee and Yongseok Hong and Hoa Phan and Tullimilli Y. Gopalakrishna and Tun Seng Herng and Takayuki Tanaka and Maria Eugenia Sandoval-Salinas and Wangdong Zeng and Jun Ding and David Casanova and Atsuhiro Osuka and Dongho Kim and Jishan Wu},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2017},
  volume = {139},
  number = {37},
  pages = {13173-13183},
  doi = {10.1021/jacs.7b07335},
  url = {https://doi.org/10.1021/jacs.7b07335},
}

@article{10-1039-c7tc02250f,
  title = {Dual emission and multi-stimuli-response in iridium(III) complexes with aggregation-induced enhanced emission: applications for quantitative CO2 detection},
  author = {Claudia Climent and Parvej Alam and Sheik Saleem Pasha and Gurpreet Kaur and Angshuman Roy Choudhury and Inamur Rahaman Laskar and Pere Alemany and David Casanova},
  journal = {JOURNAL OF MATERIALS CHEMISTRY C},
  year = {2017},
  volume = {5},
  number = {31},
  pages = {7784-7798},
  doi = {10.1039/c7tc02250f},
  url = {https://doi.org/10.1039/c7tc02250f},
}

@article{10-1021-jacs-6b09598,
  title = {Donor Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2:π-Stacking Supersedes Covalent Bonding},
  author = {Run Long and David Casanova and Wei-Hai Fang and Oleg V. Prezhdo},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2017},
  volume = {139},
  number = {7},
  pages = {2619-2629},
  doi = {10.1021/jacs.6b09598},
  url = {https://doi.org/10.1021/jacs.6b09598},
}

@incollection{wos-000414550400008,
  title = {CONTINUOUS SYMMETRY MEASURES: A NEW TOOL IN QUANTUM CHEMISTRY},
  author = {Pere Alemany and David Casanova and Santiago Alvarez and Chaim Dryzun and David Avnir},
  journal = {Reviews in Computational Chemistry},
  year = {2017},
  volume = {30},
  pages = {289-352},
  doi = {10.1002/9781119356059.ch7},
  url = {https://doi.org/10.1002/9781119356059.ch7},
}

@article{10-1002-anie-201708740,
  title = {Breaking Bonds and Forming Nanographene Diradicals with Pressure},
  author = {Maude Desroches and Paula Mayorga Burrezo and Joel Boismenu-Lavoie and Miriam Pena Alvarez and Carlos J. Gomes-Garcia and Jon M. Matxain and David Casanova and Jean-Francois Morin and Juan Casado and M. Desroches and P. M. Burrezo and J. Boismenu-Lavoie and M. P. Alvarez and C. J. Gomes-Garcia and J. M. Matxain and D. Casanova and J. F. Morin and J. Casado},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2017},
  volume = {56},
  number = {51},
  pages = {16212-16217},
  doi = {10.1002/anie.201708740},
  url = {https://doi.org/10.1002/anie.201708740},
}

@article{10-1039-c6ra24792j,
  title = {`Aggregation induced emission' active iridium(III) complexes with applications in mitochondrial staining},
  author = {Parvej Alam and Subhra Dash and Claudia Climent and Gurpreet Kaur and Angshuman Roy Choudhury and David Casanova and Pere Alemany and Rajdeep Chowdhury and Inamur Rahaman Laskar},
  journal = {RSC ADVANCES},
  year = {2017},
  volume = {7},
  number = {10},
  pages = {5642-5648},
  doi = {10.1039/c6ra24792j},
  url = {https://doi.org/10.1039/c6ra24792j},
}

@article{10-1063-1-4939222,
  title = {Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems},
  author = {David Casanova and Anna I. Krylov},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2016},
  volume = {144},
  number = {1},
  doi = {10.1063/1.4939222},
  url = {https://doi.org/10.1063/1.4939222},
}

@article{10-1021-acs-jpcc-6b03210,
  title = {Plasmonic Resonances in the Al13- Cluster: Quantification and Origin of Exciton Collectivity},
  author = {David Casanova and Jon M. Matxain and Jesus M. Ugalde},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2016},
  volume = {120},
  number = {23},
  pages = {12742-12750},
  doi = {10.1021/acs.jpcc.6b03210},
  url = {https://doi.org/10.1021/acs.jpcc.6b03210},
}

@article{10-1021-acs-jctc-6b00245,
  title = {Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods},
  author = {Antonio Prlj and Maria Eugenia Sandoval-Salinas and David Casanova and Denis Jacquemin and Clemence Corminboeuf},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2016},
  volume = {12},
  number = {6},
  pages = {2652-2660},
  doi = {10.1021/acs.jctc.6b00245},
  url = {https://doi.org/10.1021/acs.jctc.6b00245},
}

@article{10-1021-acs-jpcc-6b07666,
  title = {Intra- and Intermolecular Singlet Fission in Covalently Linked Dimers},
  author = {Xintian Feng and David Casanova and Anna I. Krylov},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
  year = {2016},
  volume = {120},
  number = {34},
  pages = {19070-19077},
  doi = {10.1021/acs.jpcc.6b07666},
  url = {https://doi.org/10.1021/acs.jpcc.6b07666},
}

@article{10-1021-jacs-6b06188,
  title = {Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene},
  author = {Rui Huang and Hoa Phan and Tun Seng Herng and Pan Hu and Wangdong Zeng and Shao-qiang Dong and Soumyajit Das and Yongjia Shen and Jun Ding and David Casanova and Jishan Wu},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2016},
  volume = {138},
  number = {32},
  pages = {10323-10330},
  doi = {10.1021/jacs.6b06188},
  url = {https://doi.org/10.1021/jacs.6b06188},
}

@article{10-1021-jacs-6b04539,
  title = {Fully Fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters},
  author = {Soumyajit Das and Tun Seng Herng and Jose L. Zafra and Paula Mayorga Burrezo and Masaaki Kitano and Masatoshi Y. Ishida and Tullimilli Y. Gopalakrishna and Pan Hu and Atsuhiro Osuka and Juan Casado and Jun Ding and David Casanova and Jishan Wu},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2016},
  volume = {138},
  number = {24},
  pages = {7782-7790},
  doi = {10.1021/jacs.6b04539},
  url = {https://doi.org/10.1021/jacs.6b04539},
}

@article{10-1021-acs-cgd-6b00810,
  title = {Exploring the Origin of ``Aggregation Induced Emission'' Activity and ``Crystallization Induced Emission'' in Organometallic Iridium(III) Cationic Complexes: Influence of Counterions},
  author = {Parvej Alam and Claudia Climent and Gurpreet Kaur and David Casanova and Angshuman Roy Choudhury and Ashish Gupta and Pere Alemany and Inamur Rahaman Laskar},
  journal = {CRYSTAL GROWTH & DESIGN},
  year = {2016},
  volume = {16},
  number = {10},
  pages = {5738-5752},
  doi = {10.1021/acs.cgd.6b00810},
  url = {https://doi.org/10.1021/acs.cgd.6b00810},
}

@article{10-1007-s00214-016-1982-x,
  title = {Exact exchange-correlation functional for the infinitely stretched hydrogen molecule},
  author = {E. Matito and D. Casanova and X. Lopez and J. M. Ugalde},
  journal = {THEORETICAL CHEMISTRY ACCOUNTS},
  year = {2016},
  volume = {135},
  number = {9},
  doi = {10.1007/s00214-016-1982-x},
  url = {https://doi.org/10.1007/s00214-016-1982-x},
}

@article{10-1016-j-cplett-2016-09-054,
  title = {A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects},
  author = {Claudia Climent and Abel Carreras and Pere Alemany and David Casanova},
  journal = {CHEMICAL PHYSICS LETTERS},
  year = {2016},
  volume = {663},
  pages = {45-50},
  doi = {10.1016/j.cplett.2016.09.054},
  url = {https://doi.org/10.1016/j.cplett.2016.09.054},
}

@article{10-1002-qua-24869,
  title = {Theoretical Investigations of the Perylene Electronic Structure: Monomer, Dimers, and Excimers},
  author = {David Casanova},
  journal = {INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY},
  year = {2015},
  volume = {115},
  number = {7},
  pages = {442-452},
  doi = {10.1002/qua.24869},
  url = {https://doi.org/10.1002/qua.24869},
}

@article{10-1021-jacs-5b05457,
  title = {Sulfur-Bridged Terthiophene Dimers: How Sulfur Oxidation State Controls Interchromophore Electronic Coupling},
  author = {Chad D. Cruz and Peter R. Christensen and Eric L. Chronister and David Casanova and Michael O. Wolf and Christopher J. Bardeen},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2015},
  volume = {137},
  number = {39},
  pages = {12552-12564},
  doi = {10.1021/jacs.5b05457},
  url = {https://doi.org/10.1021/jacs.5b05457},
}

@article{10-1063-1-4921635,
  title = {Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis},
  author = {Anatoliy V. Luzanov and David Casanova and Xintian Feng and Anna I. Krylov},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2015},
  volume = {142},
  number = {22},
  doi = {10.1063/1.4921635},
  url = {https://doi.org/10.1063/1.4921635},
}

@article{10-1021-acs-jpclett-5b00198,
  title = {High Yield Ultrafast Intramolecular Singlet Exciton Fission in a Quinoidal Bithiophene},
  author = {Oleg Varnavski and Neranga Abeyasinghe and Juan Arago and Juan J. Serrano-Perez and Enrigue Orti and Juan T. Lopez Navarrete and Kazuo Takimiya and David Casanova and Juan Casado and Theodore III Goodson},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2015},
  volume = {6},
  number = {8},
  pages = {1375-1384},
  doi = {10.1021/acs.jpclett.5b00198},
  url = {https://doi.org/10.1021/acs.jpclett.5b00198},
}

@article{10-1021-acs-jctc-5b00144,
  title = {Bright Fission: Singlet Fission into a Pair of Emitting States},
  author = {David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2015},
  volume = {11},
  number = {6},
  pages = {2642-2650},
  doi = {10.1021/acs.jctc.5b00144},
  url = {https://doi.org/10.1021/acs.jctc.5b00144},
}

@article{10-1021-ic5021077,
  title = {Stereochemistry of Complexes with Double and Triple Metal-Ligand Bonds: A Continuous Shape Measures Analysis},
  author = {Santiago Alvarez and Babil Menjon and Andres Falceto and David Casanova and Pere Alemany},
  journal = {INORGANIC CHEMISTRY},
  year = {2014},
  volume = {53},
  number = {22},
  pages = {12151-12163},
  doi = {10.1021/ic5021077},
  url = {https://doi.org/10.1021/ic5021077},
}

@article{10-1063-1-4870638,
  title = {Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach},
  author = {David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2014},
  volume = {140},
  number = {14},
  doi = {10.1063/1.4870638},
  url = {https://doi.org/10.1063/1.4870638},
}

@article{10-1021-jp505411r,
  title = {Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution},
  author = {Claudia Climent and Pere Alemany and Dongwook Lee and Jinsang Kim and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2014},
  volume = {118},
  number = {34},
  pages = {6914-6921},
  doi = {10.1021/jp505411r},
  url = {https://doi.org/10.1021/jp505411r},
}

@article{10-1039-c4dt02266a,
  title = {New `aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions},
  author = {Parvej Alam and Gurpreet Kaur and Claudia Climent and Saleem Pasha and David Casanova and Pere Alemany and Angshuman Roy Choudhury and Inamur Rahaman Laskar},
  journal = {DALTON TRANSACTIONS},
  year = {2014},
  volume = {43},
  number = {43},
  pages = {16431-16440},
  doi = {10.1039/c4dt02266a},
  url = {https://doi.org/10.1039/c4dt02266a},
}

@article{10-1016-j-orgel-2014-08-058,
  title = {Molecular dipole, dye structure and electron lifetime relationship in efficient dye sensitized solar cells based on donor-π-acceptor organic sensitizers},
  author = {Claudia Climent and Lydia Cabau and David Casanova and Peng Wang and Emilio Palomares},
  journal = {ORGANIC ELECTRONICS},
  year = {2014},
  volume = {15},
  number = {11},
  pages = {3162-3172},
  doi = {10.1016/j.orgel.2014.08.058},
  url = {https://doi.org/10.1016/j.orgel.2014.08.058},
}

@article{10-1002-jcc-23580,
  title = {How Much Tetraradical Character Is Present in the Si6Ge9 Cluster?},
  author = {David Casanova},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2014},
  volume = {35},
  number = {12},
  pages = {944-949},
  doi = {10.1002/jcc.23580},
  url = {https://doi.org/10.1002/jcc.23580},
}

@article{10-1039-c4tc00466c,
  title = {Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(III) complex: micellar encapsulated probe in cellular imaging},
  author = {P. Alam and P. Das and C. Climent and M. Karanam and D. Casanova and A. R. Choudhury and P. Alemany and N. R. Jana and I. R. Laskar},
  journal = {JOURNAL OF MATERIALS CHEMISTRY C},
  year = {2014},
  volume = {2},
  number = {28},
  pages = {5615-5628},
  doi = {10.1039/c4tc00466c},
  url = {https://doi.org/10.1039/c4tc00466c},
}

@article{10-1021-ct4007635,
  title = {Electronic Structure Study of Singlet Fission in Tetracene Derivatives},
  author = {David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2014},
  volume = {10},
  number = {1},
  pages = {324-334},
  doi = {10.1021/ct4007635},
  url = {https://doi.org/10.1021/ct4007635},
}

@article{10-1002-chem-201403889,
  title = {Distortions of π-Coordinated Arenes with Anionic Character},
  author = {Andres Falceto and David Casanova and Pere Alemany and Santiago Alvarez},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2014},
  volume = {20},
  number = {45},
  pages = {14674-14689},
  doi = {10.1002/chem.201403889},
  url = {https://doi.org/10.1002/chem.201403889},
}

@article{10-1039-c2cp43293e,
  title = {Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips},
  author = {Franziska Bell and Paul M. Zimmerman and David Casanova and Matthew Goldey and Martin Head-Gordon},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2013},
  volume = {15},
  number = {1},
  pages = {358-366},
  doi = {10.1039/c2cp43293e},
  url = {https://doi.org/10.1039/c2cp43293e},
}

@article{10-1002-jcc-23257,
  title = {Pseudosymmetry analysis of molecular orbitals},
  author = {David Casanova and Pere Alemany and Andres Falceto and Abel Carreras and Santiago Alvarez},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2013},
  volume = {34},
  number = {15},
  pages = {1321-1331},
  doi = {10.1002/jcc.23257},
  url = {https://doi.org/10.1002/jcc.23257},
}

@article{10-1021-ic4004774,
  title = {Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes},
  author = {Andres Falceto and David Casanova and Pere Alemany and Santiago Alvarez},
  journal = {INORGANIC CHEMISTRY},
  year = {2013},
  volume = {52},
  number = {11},
  pages = {6510-6519},
  doi = {10.1021/ic4004774},
  url = {https://doi.org/10.1021/ic4004774},
}

@article{10-1016-j-poly-2013-01-045,
  title = {Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(III) complexes},
  author = {Parvej Alam and Inamur Rahaman Laskar and Claudia Climent and David Casanova and Pere Alemany and Maheswararao Karanam and Angshuman Roy Choudhury and J. Raymond Butcher},
  journal = {POLYHEDRON},
  year = {2013},
  volume = {53},
  pages = {286-294},
  doi = {10.1016/j.poly.2013.01.045},
  url = {https://doi.org/10.1016/j.poly.2013.01.045},
}

@article{10-1016-j-chemphys-2013-07-006,
  title = {Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers},
  author = {Claudia Climent and David Casanova},
  journal = {CHEMICAL PHYSICS},
  year = {2013},
  volume = {423},
  pages = {157-166},
  doi = {10.1016/j.chemphys.2013.07.006},
  url = {https://doi.org/10.1016/j.chemphys.2013.07.006},
}

@article{10-1002-jcc-23188,
  title = {Efficient implementation of restricted active space configuration interaction with the hole and particle approximation},
  author = {David Casanova},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2013},
  volume = {34},
  number = {9},
  pages = {720-730},
  doi = {10.1002/jcc.23188},
  url = {https://doi.org/10.1002/jcc.23188},
}

@article{10-2533-chimia-2013-116,
  title = {Computational Comparison of CPDT to other Conjugated Linkers in Triarylamine-based Organic Dyes},
  author = {Claudia Climent and David Casanova},
  journal = {CHIMIA},
  year = {2013},
  volume = {67},
  number = {3},
  pages = {116-120},
  doi = {10.2533/chimia.2013.116},
  url = {https://doi.org/10.2533/chimia.2013.116},
}

@article{10-1039-c2cp41506b,
  title = {Continuous symmetry measures of irreducible representations: application to molecular orbitals},
  author = {Pere Alemany and David Casanova and Santiago Alvarez},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2012},
  volume = {14},
  number = {33},
  pages = {11816-11823},
  doi = {10.1039/c2cp41506b},
  url = {https://doi.org/10.1039/c2cp41506b},
}

@article{10-1063-1-4747341,
  title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach},
  author = {David Casanova},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2012},
  volume = {137},
  number = {8},
  doi = {10.1063/1.4747341},
  url = {https://doi.org/10.1063/1.4747341},
}

@article{10-1002-cphc-201100520,
  title = {The Role of the p Linker in Donor-p-Acceptor Organic Dyes for High-Performance Sensitized Solar Cells},
  author = {David Casanova},
  journal = {CHEMPHYSCHEM},
  year = {2011},
  volume = {12},
  number = {16},
  pages = {2979-2988},
  doi = {10.1002/cphc.201100520},
  url = {https://doi.org/10.1002/cphc.201100520},
}

@article{10-1016-j-cplett-2011-06-080,
  title = {Revisiting the foundations of symmetry operation measures for electronic wavefunctions},
  author = {David Casanova and Pere Alemany},
  journal = {CHEMICAL PHYSICS LETTERS},
  year = {2011},
  volume = {511},
  number = {4-6},
  pages = {486-490},
  doi = {10.1016/j.cplett.2011.06.080},
  url = {https://doi.org/10.1016/j.cplett.2011.06.080},
}

@article{10-1021-ja208431r,
  title = {Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets},
  author = {Paul M. Zimmerman and Franziska Bell and David Casanova and Martin Head-Gordon},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2011},
  volume = {133},
  number = {49},
  pages = {19944-19952},
  doi = {10.1021/ja208431r},
  url = {https://doi.org/10.1021/ja208431r},
}

@article{10-1002-chem-201101329,
  title = {Electronic Structure and Symmetry in Conjugated π-Electron Systems},
  author = {Pere Alemany and David Casanova and Chaim Dryzun},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2011},
  volume = {17},
  number = {52},
  pages = {14896-14906},
  doi = {10.1002/chem.201101329},
  url = {https://doi.org/10.1002/chem.201101329},
}

@article{10-1002-chem-201002128,
  title = {Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries},
  author = {Jorge Echeverria and Abel Carreras and David Casanova and Pere Alemany and Santiago Alvarez},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2011},
  volume = {17},
  number = {1},
  pages = {359-367},
  doi = {10.1002/chem.201002128},
  url = {https://doi.org/10.1002/chem.201002128},
}

@article{10-1002-chem-201003093,
  title = {A Continuous Symmetry Analysis of Chemical Bonding},
  author = {Chaim Dryzun and Pere Alemany and David Casanova and David Avnir},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2011},
  volume = {17},
  number = {22},
  pages = {6129-6141},
  doi = {10.1002/chem.201003093},
  url = {https://doi.org/10.1002/chem.201003093},
}

@article{10-1002-chem-200903404,
  title = {Tuning the Magnetic Moment of [Ru2(DPhF)3(O2CMe)L]+ Complexes (DPhF=N,N′-Diphenylformamidinate): A Theoretical Explanation of the Axial Ligand Influence},
  author = {M. Carmen Barral and David Casanova and Santiago Herrero and Reyes Jimenez-Aparicio and M. Rosario Torres and Francisco A. Urbanos},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2010},
  volume = {16},
  number = {21},
  pages = {6203-6211},
  doi = {10.1002/chem.200903404},
  url = {https://doi.org/10.1002/chem.200903404},
}

@article{10-1021-ja104772w,
  title = {Theoretical Study of Substituted PBPB Dimers: Structural Analysis, Tetraradical Character, and Excited States},
  author = {Franziska Bell and David Casanova and Martin Head-Gordon},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2010},
  volume = {132},
  number = {32},
  pages = {11314-11322},
  doi = {10.1021/ja104772w},
  url = {https://doi.org/10.1021/ja104772w},
}

@article{10-1002-jcc-21532,
  title = {Symmetry Measures of the Electron Density},
  author = {David Casanova and Pere Alemany and Santiago Alvarez},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2010},
  volume = {31},
  number = {13},
  pages = {2389-2404},
  doi = {10.1002/jcc.21532},
  url = {https://doi.org/10.1002/jcc.21532},
}

@article{10-1039-c0cp01326a,
  title = {Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function},
  author = {David Casanova and Pere Alemany},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2010},
  volume = {12},
  number = {47},
  pages = {15523-15529},
  doi = {10.1039/c0cp01326a},
  url = {https://doi.org/10.1039/c0cp01326a},
}

@article{10-1002-chem-200902996,
  title = {Ligand Association/Dissociation Paths and Ill-Defined Coordination Numbers},
  author = {Antonio Ruiz-Martinez and David Casanova and Santiago Alvarez},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2010},
  volume = {16},
  number = {22},
  pages = {6567-6581},
  doi = {10.1002/chem.200902996},
  url = {https://doi.org/10.1002/chem.200902996},
}

@article{10-1021-ct100069q,
  title = {Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells},
  author = {David Casanova and Francois P. Rotzinger and Mihael Graetzel},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2010},
  volume = {6},
  number = {4},
  pages = {1219-1227},
  doi = {10.1021/ct100069q},
  url = {https://doi.org/10.1021/ct100069q},
}

@article{10-1039-b911513g,
  title = {Restricted active space spin-flip configuration interaction approach: theory, implementation and examples},
  author = {David Casanova and Martin Head-Gordon},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2009},
  volume = {11},
  number = {42},
  pages = {9779-9790},
  doi = {10.1039/b911513g},
  url = {https://doi.org/10.1039/b911513g},
}

@article{10-1021-ct800509z,
  title = {Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction},
  author = {Young Min Rhee and David Casanova and Martin Head-Gordon},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2009},
  volume = {5},
  number = {5},
  pages = {1224-1236},
  doi = {10.1021/ct800509z},
  url = {https://doi.org/10.1021/ct800509z},
}

@article{10-1021-jp903659u,
  title = {Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene},
  author = {Young Min Rhee and David Casanova and Martin Head-Gordon},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2009},
  volume = {113},
  number = {39},
  pages = {10564-10576},
  doi = {10.1021/jp903659u},
  url = {https://doi.org/10.1021/jp903659u},
}

@article{10-1063-1-3066652,
  title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples},
  author = {David Casanova and Lyudmila V. Slipchenko and Anna I. Krylov and Martin Head-Gordon},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2009},
  volume = {130},
  number = {4},
  doi = {10.1063/1.3066652},
  url = {https://doi.org/10.1063/1.3066652},
}

@article{10-1063-1-2965131,
  title = {The spin-flip extended single excitation configuration interaction method},
  author = {David Casanova and Martin Head-Gordon},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2008},
  volume = {129},
  number = {6},
  doi = {10.1063/1.2965131},
  url = {https://doi.org/10.1063/1.2965131},
}

@article{10-1002-jcc-20772,
  title = {Symmetry operation measures},
  author = {Mark Pinsky and David Casanova and Pere Alemany and Santiago Alvarez and David Avnir and Chaim Dryzun and Ziv Kizner and Alexander Sterkin},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2008},
  volume = {29},
  number = {2},
  pages = {190-197},
  doi = {10.1002/jcc.20772},
  url = {https://doi.org/10.1002/jcc.20772},
}

@article{10-1063-1-2907724,
  title = {Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction},
  author = {David Casanova and Young Min Rhee and Martin Head-Gordon},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2008},
  volume = {128},
  number = {16},
  doi = {10.1063/1.2907724},
  url = {https://doi.org/10.1063/1.2907724},
}

@article{10-1002-chem-200701137,
  title = {Polyhedral structures with an odd number of vertices:: Nine-coordinate metal compounds},
  author = {Antonio Ruiz-Martinez and David Casanova and Santiago Alvarez},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2008},
  volume = {14},
  number = {4},
  pages = {1291-1303},
  doi = {10.1002/chem.200701137},
  url = {https://doi.org/10.1002/chem.200701137},
}

@article{10-1039-b718821h,
  title = {Polyhedral structures with an odd number of vertices:: nine-atom clusters and supramolecular architectures},
  author = {Antonio Ruiz-Martinez and David Casanova and Santiago Alvarez},
  journal = {DALTON TRANSACTIONS},
  year = {2008},
  volume = {(19)},
  number = {19},
  pages = {2583-2591},
  doi = {10.1039/b718821h},
  url = {https://doi.org/10.1039/b718821h},
}

@article{10-1039-b719615f,
  title = {Molecules and crystals with both icosahedral and cubic symmetry},
  author = {Jorge Echeverria and David Casanova and Miquel Llunell and Pere Alemany and Santiago Alvarez},
  journal = {CHEMICAL COMMUNICATIONS},
  year = {2008},
  volume = {(24)},
  number = {24},
  pages = {2717-2725},
  doi = {10.1039/b719615f},
  url = {https://doi.org/10.1039/b719615f},
}

@article{10-1002-jcc-20990,
  title = {Analytical Methods for Calculating Continuous Symmetry Measures and the Chirality Measure},
  author = {Mark Pinsky and Chaim Dryzun and David Casanova and Pere Alemany and David Avnir},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2008},
  volume = {29},
  number = {16},
  pages = {2712-2721},
  doi = {10.1002/jcc.20990},
  url = {https://doi.org/10.1002/jcc.20990},
}

@article{10-1021-cm070084b,
  title = {Reply to comment on ``Distortions in octahedrally coordinated d0 transition metal oxides:: A continuous symmetry measures approach''},
  author = {Kang Min Ok and P. Shiv Halasyamani and David Casanova and Miquel Llunell and Pere Alemany and Santiago Alvarez},
  journal = {CHEMISTRY OF MATERIALS},
  year = {2007},
  volume = {19},
  number = {5},
  pages = {1200},
  doi = {10.1021/cm070084b},
  url = {https://doi.org/10.1021/cm070084b},
}

@article{10-1021-ct6001785,
  title = {Evaluation of the SCF combination of KS-DFT and 3D-RISM-KH; Solvation effect on conformational equilibria, tautomerization energies, and activation barriers},
  author = {David Casanova and Sergey Gusarov and Andriy Kovalenko and Tom Ziegler},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2007},
  volume = {3},
  number = {2},
  pages = {458-476},
  doi = {10.1021/ct6001785},
  url = {https://doi.org/10.1021/ct6001785},
}

@article{10-1002-anie-200503597,
  title = {Polyhedral interconversion coupled with proton transfer between an ammonium cation and the [Co(CO)4]-ion},
  author = {D Casanova and P Alemany and S Alvarez},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
  year = {2006},
  volume = {45},
  number = {9},
  pages = {1457-1460},
  doi = {10.1002/anie.200503597},
  url = {https://doi.org/10.1002/anie.200503597},
}

@article{10-1021-cm0604817,
  title = {Distortions in octahedrally coordinated d0 transition metal oxides:: A continuous symmetry measures approach},
  author = {Kang Min Ok and P. Shiv Halasyamani and David Casanova and Miquel Llunell and Pere Alemany and Santiago Alvarez},
  journal = {CHEMISTRY OF MATERIALS},
  year = {2006},
  volume = {18},
  number = {14},
  pages = {3176-3183},
  doi = {10.1021/cm0604817},
  url = {https://doi.org/10.1021/cm0604817},
}

@article{10-1002-chem-200400799,
  title = {The rich stereochemistry of eight-vertex polyhedra: A continuous shape measures study},
  author = {D Casanova and M Llunell and P Alemany and S Alvarez},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2005},
  volume = {11},
  number = {5},
  pages = {1479-1494},
  doi = {10.1002/chem.200400799},
  url = {https://doi.org/10.1002/chem.200400799},
}

@article{10-1016-j-ccr-2005-03-031,
  title = {Shape maps and polyhedral interconversion paths in transition metal chemistry},
  author = {S Alvarez and P Alemany and D Casanova and J Cirera and M Llunell and D Avnir},
  journal = {COORDINATION CHEMISTRY REVIEWS},
  year = {2005},
  volume = {249},
  number = {17-18},
  pages = {1693-1708},
  doi = {10.1016/j.ccr.2005.03.031},
  url = {https://doi.org/10.1016/j.ccr.2005.03.031},
}

@article{10-1021-ic050650,
  title = {Magnetism of cyano-bridged Ln3+-M3+ complexes. Part II: One-dimensional complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as blocking ligand},
  author = {A Figuerola and J Ribas and D Casanova and M Maestro and S Alvarez and C Diaz},
  journal = {INORGANIC CHEMISTRY},
  year = {2005},
  volume = {44},
  number = {20},
  pages = {6949-6958},
  doi = {10.1021/ic050650+},
  url = {https://doi.org/10.1021/ic050650+},
}

@article{10-1021-ic050648i,
  title = {Magnetic properties of cyano-bridged Ln3+-M3+ complexes. Part I: Trinuclear complexes (Ln3+ = La, Ce, Pr, Nd, Sm; M3+ = FeLS, Co) with bpy as blocking ligand},
  author = {A Figuerola and J Ribas and M Llunell and D Casanova and M Maestro and S Alvarez and C Diaz},
  journal = {INORGANIC CHEMISTRY},
  year = {2005},
  volume = {44},
  number = {20},
  pages = {6939-6948},
  doi = {10.1021/ic050648i},
  url = {https://doi.org/10.1021/ic050648i},
}

@article{10-1021-ja036479n,
  title = {Minimal distortion pathways in polyhedral rearrangements},
  author = {D Casanova and J Cirera and M Llunell and P Alemany and D Avnir and S Alvarez},
  journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2004},
  volume = {126},
  number = {6},
  pages = {1755-1763},
  doi = {10.1021/ja036479n},
  url = {https://doi.org/10.1021/ja036479n},
}

@article{10-1002-chem-200390145,
  title = {Shape and symmetry of heptacoordinate transition-metal complexes: Structural trends},
  author = {D Casanova and P Alemany and JM Bofill and S Alvarez},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2003},
  volume = {9},
  number = {6},
  pages = {1281-1295},
  doi = {10.1002/chem.200390145},
  url = {https://doi.org/10.1002/chem.200390145},
}