KT Scientific Publications

@article{Hannan2026b,

title = {Photochemical reduction of aryl chlorides, bromides, and iodides                    \textit{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},

doi = {10.1039/d6sc00251j},

issn = {2041-6539},

year  = {2026},

date = {2026-05-06},

urldate = {2026-05-06},

journal = {Chem. Sci.},

volume = {17},

number = {17},

pages = {8486--8492},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>

                    Commercially available TBD was found to be an effective photoreductant for a variety of aryl halides. The reactivity is proposed to proceed

                    <jats:italic>via</jats:italic>

                    formation of a ternary EDA complex composed of two TBD molecules and one aryl halide.

                  </jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Owona2026,

title = {Pressure- and aggregation-induced modulation of linear and nonlinear optical properties in a push–pull chromophore: insights from computational modelling},

author = {Josianne Owona and Selom J. Goto and Lionel Truflandier and Claire Tonnelé and Frédéric Castet},

doi = {10.1039/d5cp04030b},

issn = {1463-9084},

year  = {2026},

date = {2026-03-11},

urldate = {2026-03-11},

journal = {Phys. Chem. Chem. Phys.},

volume = {28},

number = {10},

pages = {6636--6648},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>We report a theoretical investigation of the structural and optical responses of a molecular crystal based on a push–pull chromophore subjected to increasing isotropic pressure ranging from 1 to 30 kbar.</jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001629880400001,

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},

doi = {10.1039/d5qo01343g},

year  = {2026},

date = {2026-02-01},

journal = {ORGANIC CHEMISTRY FRONTIERS},

volume = {13},

number = {3},

pages = {794-802},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Carreras2026,

title = {Limitations of quantum hardware for molecular energy estimation using VQE},

author = {Abel Carreras and Román Orús and David Casanova},

doi = {10.1039/d5cp03907j},

issn = {1463-9084},

year  = {2026},

date = {2026-01-28},

urldate = {2026-01-28},

journal = {Phys. Chem. Chem. Phys.},

volume = {28},

number = {4},

pages = {2834--2846},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>In this study, we investigate the performance of VQE algorithms implemented on current quantum hardware for determining molecular ground-state energies, focusing on the adaptive derivative-assembled pseudo-Trotter ansatz VQE (ADAPT-VQE).</jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Omist2026,

title = {Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling},

author = {Alicia Omist and David Casanova},

doi = {10.1021/acs.jctc.5c01904},

issn = {1549-9626},

year  = {2026},

date = {2026-01-27},

urldate = {2026-01-27},

journal = {J. Chem. Theory Comput.},

volume = {22},

number = {2},

pages = {963--971},

publisher = {American Chemical Society (ACS)},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Hannan2026,

title = {Photochemical reduction of aryl chlorides, bromides, and iodides                    \textit{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},

doi = {10.1039/d6sc00251j},

issn = {2041-6539},

year  = {2026},

date = {2026-01-06},

urldate = {2026-01-06},

journal = {Chem. Sci.},

publisher = {Royal Society of Chemistry (RSC)},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Manjanath2025,

title = {Localized Molecular Orbitals for Single Excitation Theories},

author = {Aaditya Manjanath and David Casanova and Ryoji Sahara and Chao‐Ping Hsu},

doi = {10.1002/jcc.70293},

issn = {1096-987X},

year  = {2026},

date = {2026-01-05},

urldate = {2026-01-05},

journal = {J Comput Chem},

volume = {47},

number = {1},

publisher = {Wiley},

abstract = {<jats:title>ABSTRACT</jats:title>

                  <jats:p>Excited states of systems composed of linked fragments or stacked molecules are important for understanding their optoelectronic properties. These states, when projected to individual fragments, are either local (LEs) or charge transfer excitons (CTEs). However, the canonical molecular orbitals (CMOs) obtained from a typical calculation tend to delocalize, which makes the subsequent analysis of excited states cumbersome. In this work, we report a simple approach to address this problem by employing localized molecular orbitals (LMOs) as linear combinations of the CMOs in the occupied and virtual subspaces separately after a self‐consistent field calculation. This separated linear combination ensures that configuration interaction singles (CIS), random phase approximation (RPA), and their corresponding density functional theory (DFT) counterparts [Tamm‐Dancoff approximation time‐dependent DFT (TDA‐TDDFT) and TDDFT] calculations with LMOs are mathematically equivalent to those performed with CMOs. We performed tests on simple symmetric and asymmetric dimer systems and found that the excited states are numerically identical in excitation energies and transition moments for both LMOs and CMOs, except for very few states that are only found in either LMO or CMO (in symmetric cases). The LMO basis makes both qualitative and quantitative analyses of the excited states much more accessible, as the extent of LE and CTE contributions can be easily defined. Consequently, this simple yet robust approach can be useful for characterizing excitons in multichromophoric systems and in condensed phases, which is useful when studying problems pertaining to electron/excitation energy transfer processes.</jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001632000400001,

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},

doi = {10.1021/acs.jpca.5c06818},

issn = {1089-5639},

year  = {2025},

date = {2025-12-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {129},

number = {50},

pages = {11736-11748},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001565514500001,

title = {Pruned-ADAPT-VQE: Compacting Molecular Ansatze by Removing Irrelevant 

 Operators},

author = {Nonia Vaquero-Sabater and Abel Carreras and David Casanova},

doi = {10.1021/acs.jctc.5c00535},

issn = {1549-9618},

year  = {2025},

date = {2025-09-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {18},

pages = {8720-8728},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001518225800001,

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},

doi = {10.1002/adom.202500422},

issn = {2195-1071},

year  = {2025},

date = {2025-08-01},

journal = {ADVANCED OPTICAL MATERIALS},

volume = {13},

number = {24},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001527379100001,

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},

doi = {10.1021/acs.chemmater.5c01353},

issn = {0897-4756},

year  = {2025},

date = {2025-07-01},

journal = {CHEMISTRY OF MATERIALS},

volume = {37},

number = {14},

pages = {5387-5395},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Yu2025,

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},

doi = {10.1021/jacs.5c06175},

issn = {1520-5126},

year  = {2025},

date = {2025-06-11},

journal = {J. Am. Chem. Soc.},

volume = {147},

number = {23},

pages = {20098--20108},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001516944700001,

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},

doi = {10.1021/acs.jctc.5c00514},

issn = {1549-9618},

year  = {2025},

date = {2025-06-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {13},

pages = {6528-6544},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001500118100001,

title = {Optical Addressability of the Arylnitrene Spin Triplet},

author = {Gaetano Ricci and Claire Tonnele and David Casanova},

doi = {10.1021/acs.jpclett.5c01024},

issn = {1948-7185},

year  = {2025},

date = {2025-05-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {16},

number = {23},

pages = {5659-5665},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001448562200001,

title = {Efficient state-interaction approach for the g-matrix analysis in 

 high-spin molecules},

author = {Antonio Cebreiro-Gallardo and David Casanova},

doi = {10.1039/d4cp04511d},

issn = {1463-9076},

year  = {2025},

date = {2025-04-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {27},

number = {14},

pages = {7093-7103},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001432913400001,

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},

doi = {10.1039/d4tb02782e},

issn = {2050-750X},

year  = {2025},

date = {2025-04-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY B},

volume = {13},

number = {14},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001431331100001,

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},

doi = {10.1039/d4cp04022h},

issn = {1463-9076},

year  = {2025},

date = {2025-03-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {27},

number = {10},

pages = {5305-5316},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001399616000001,

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},

doi = {10.1021/acs.jctc.4c01255},

issn = {1549-9618},

year  = {2025},

date = {2025-01-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {3},

pages = {1153-1162},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001382124300001,

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},

doi = {10.1039/d4sc06442a},

issn = {2041-6520},

year  = {2025},

date = {2025-01-01},

journal = {CHEMICAL SCIENCE},

volume = {16},

number = {4},

pages = {1925-1931},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001344134100001,

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},

doi = {10.1002/anie.202413988},

issn = {1433-7851},

year  = {2025},

date = {2025-01-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {64},

number = {2},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001370010100001,

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},

doi = {10.1039/d4sc90232g},

issn = {2041-6520},

year  = {2024},

date = {2024-12-01},

journal = {CHEMICAL SCIENCE},

volume = {16},

number = {1},

pages = {448},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001330650800001,

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},

doi = {10.1039/d4sc04732j},

issn = {2041-6520},

year  = {2024},

date = {2024-11-01},

journal = {CHEMICAL SCIENCE},

volume = {15},

number = {43},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001272127600001,

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},

doi = {10.1016/j.future.2024.04.060},

issn = {0167-739X},

year  = {2024},

date = {2024-11-01},

journal = {FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE},

volume = {160},

pages = {666-710},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001356521300001,

title = {Electron-Spin Relaxation in Boron-Doped Graphene Nanoribbons},

author = {Roberto A. Boto and Antonio Cebreiro-Gallardo and Rodrigo E. Menchon and David Casanova},

doi = {10.1021/acs.jctc.4c00933},

issn = {1549-9618},

year  = {2024},

date = {2024-11-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {20},

number = {22},

pages = {9906-9916},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001250276400001,

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},

doi = {10.1038/s41566-024-01458-3},

issn = {1749-4885},

year  = {2024},

date = {2024-09-01},

journal = {NATURE PHOTONICS},

volume = {18},

number = {9},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001280543000001,

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},

doi = {10.1039/d4tc02550d},

issn = {2050-7526},

year  = {2024},

date = {2024-08-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY C},

volume = {12},

number = {34},

pages = {13495-13507},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001283926400001,

title = {Predictive Guidelines for Electrocyclization of Dithienylethenes},

author = {Claudia Climent and Zhen Xu and Michael O. Wolf and David Casanova},

doi = {10.1021/acs.jpclett.4c01616},

issn = {1948-7185},

year  = {2024},

date = {2024-07-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {15},

number = {31},

pages = {8042-8048},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001243943300001,

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},

doi = {10.1021/acs.jctc.4c00329},

issn = {1549-9618},

year  = {2024},

date = {2024-06-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {20},

number = {12},

pages = {5133-5144},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001225226800001,

title = {Electronic Couplings for Triplet-Triplet Annihilation Upconversion in 

 Crystal Rubrene},

author = {Aitor Diaz-Andres and Claire Tonnele and David Casanova},

doi = {10.1021/acs.jctc.4c00185},

issn = {1549-9618},

year  = {2024},

date = {2024-05-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {20},

number = {10},

pages = {4288-4297},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001202981400001,

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},

doi = {10.1039/d4nr00606b},

issn = {2040-3364},

year  = {2024},

date = {2024-05-01},

journal = {NANOSCALE},

volume = {16},

number = {18},

pages = {8986-8995},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001191301500001,

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},

doi = {10.1002/chem.202303549},

issn = {0947-6539},

year  = {2024},

date = {2024-05-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {30},

number = {27},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Izu2024,

title = {Reverse intersystem crossing mechanisms in doped triangulenes},

author = {Asier E. Izu and Jon M. Matxain and David Casanova},

doi = {10.1039/d4cp00304g},

issn = {1463-9084},

year  = {2024},

date = {2024-04-17},

journal = {Phys. Chem. Chem. Phys.},

volume = {26},

number = {15},

pages = {11459--11468},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Electronic structure calculations suggest that reverse intersystem crossing in B and N-doped triangulenes can occur via both direct (spin–orbit coupling) and mediated (spin–vibronic coupling) mechanisms.},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001166879100001,

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},

doi = {10.1021/acs.jpclett.3c03621},

issn = {1948-7185},

year  = {2024},

date = {2024-02-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {15},

number = {8},

pages = {2202-2208},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001128888100001,

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},

doi = {10.1039/d3cp04516a},

issn = {1463-9076},

year  = {2024},

date = {2024-01-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {26},

number = {3},

pages = {1709-1721},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001162302800001,

title = {Small-Occupation Density Functional Correlation Energy Correction to 

 Wave Function Approximations},

author = {Jose Aaron Rodriguez-Jimenez and Abel Carreras and David Casanova},

doi = {10.1021/acs.jctc.3c01067},

issn = {1549-9618},

year  = {2024},

date = {2024-01-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {20},

number = {3},

pages = {1118-1129},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001142937000001,

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},

doi = {10.1021/jacs.3c06916},

issn = {0002-7863},

year  = {2023},

date = {2023-12-01},

journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},

volume = {145},

number = {50},

pages = {27295-27306},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001102153800001,

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},

doi = {10.1021/acs.nanolett.3c02586},

issn = {1530-6984},

year  = {2023},

date = {2023-10-01},

journal = {NANO LETTERS},

volume = {23},

number = {21},

pages = {9832-9840},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001179763900001,

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},

doi = {10.1002/anie.202307884},

issn = {1433-7851},

year  = {2023},

date = {2023-10-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {62},

number = {41},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001039823900001,

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},

doi = {10.1039/d3cp02465b},

issn = {1463-9076},

year  = {2023},

date = {2023-10-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {25},

number = {39},

pages = {26417-26428},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001076033400001,

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},

doi = {10.1021/acs.jpca.3c04134},

issn = {1089-5639},

year  = {2023},

date = {2023-09-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {127},

number = {40},

pages = {8459-8472},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001065400200001,

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},

doi = {10.1021/acs.jpclett.3c02187},

issn = {1948-7185},

year  = {2023},

date = {2023-09-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {14},

number = {37},

pages = {8289-8295},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001050933000001,

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},

doi = {10.1002/anie.202308780},

year  = {2023},

date = {2023-09-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {62},

number = {38},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001169143500006,

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},

doi = {10.1038/s41586-023-06222-1},

issn = {0028-0836},

year  = {2023},

date = {2023-08-01},

journal = {NATURE},

volume = {620},

number = {7974},

pages = {538+},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000994982200001,

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},

doi = {10.1039/d3sc00405h},

issn = {2041-6520},

year  = {2023},

date = {2023-06-01},

journal = {CHEMICAL SCIENCE},

volume = {14},

number = {23},

pages = {6420-6429},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000981734100001,

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},

doi = {10.1021/jacs.3c02027},

issn = {0002-7863},

year  = {2023},

date = {2023-05-01},

journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},

volume = {145},

number = {18},

pages = {10333-10341},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000911095600001,

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},

doi = {10.1002/anie.202217124},

issn = {1433-7851},

year  = {2023},

date = {2023-03-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {62},

number = {10},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000926986000001,

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},

doi = {10.1021/acs.jpca.2c08056},

issn = {1089-5639},

year  = {2023},

date = {2023-02-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {127},

number = {5},

pages = {1206-1218},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000939258700001,

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},

doi = {10.1021/acs.jpcc.2c08231},

issn = {1932-7447},

year  = {2023},

date = {2023-02-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY C},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000908934700001,

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},

doi = {10.3390/molecules28010119},

year  = {2023},

date = {2023-01-01},

journal = {MOLECULES},

volume = {28},

number = {1},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000859104400001,

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},

doi = {10.1002/poc.4438},

issn = {0894-3230},

year  = {2023},

date = {2023-01-01},

journal = {JOURNAL OF PHYSICAL ORGANIC CHEMISTRY},

volume = {36},

number = {1, SI},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000893503700001,

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},

doi = {10.1039/d2tb01515c},

issn = {2050-750X},

year  = {2022},

date = {2022-12-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY B},

volume = {11},

number = {1},

pages = {169-179},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000874236600004,

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},

doi = {10.1016/j.dyepig.2022.110677},

issn = {0143-7208},

year  = {2022},

date = {2022-11-01},

journal = {DYES AND PIGMENTS},

volume = {207},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000800310900001,

title = {Rationalization and tuning of doublet emission in organic radicals},

author = {Claire Tonnele and David Casanova},

doi = {10.1039/d2tc01632j},

issn = {2050-7526},

year  = {2022},

date = {2022-09-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY C},

volume = {10},

number = {37},

pages = {13826-13833},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000800171300001,

title = {Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence},

author = {Abel Carreras and David Casanova},

doi = {10.1002/cptc.202200066},

issn = {2367-0932},

year  = {2022},

date = {2022-08-01},

journal = {CHEMPHOTOCHEM},

volume = {6},

number = {8},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000819361800001,

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},

doi = {10.1021/acs.jpclett.2c01452},

issn = {1948-7185},

year  = {2022},

date = {2022-06-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {13},

number = {25},

pages = {5946-5952},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000795908000003,

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},

doi = {10.1016/j.xcrp.2022.100841},

year  = {2022},

date = {2022-04-01},

journal = {CELL REPORTS PHYSICAL SCIENCE},

volume = {3},

number = {4},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000776234200028,

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},

doi = {10.1021/jacs.1c12618},

issn = {0002-7863},

year  = {2022},

date = {2022-03-01},

journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},

volume = {144},

number = {10},

pages = {4522-4529},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000759746200001,

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},

doi = {10.1039/d1cp05730h},

issn = {1463-9076},

year  = {2022},

date = {2022-03-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {24},

number = {10},

pages = {5929-5938},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000763696900001,

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},

doi = {10.3390/computation10020018},

year  = {2022},

date = {2022-02-01},

journal = {COMPUTATION},

volume = {10},

number = {2},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000728729800001,

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},

doi = {10.1002/anie.202113190},

issn = {1433-7851},

year  = {2022},

date = {2022-01-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {61},

number = {4},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000748499500006,

title = {Simple evaluation of dynamic disorder effects on exciton transport},

author = {Abel Carreras and David Casanova},

doi = {10.1063/5.0078406},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {156},

number = {4},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000672173700001,

title = {Restricted active space configuration interaction methods for strong 

 correlation: Recent developments},

author = {David Casanova},

doi = {10.1002/wcms.1561},

issn = {1759-0876},

year  = {2022},

date = {2022-01-01},

journal = {WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE},

volume = {12},

number = {1},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000720063500021,

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},

doi = {10.1038/s41467-021-26689-8},

year  = {2021},

date = {2021-11-01},

journal = {NATURE COMMUNICATIONS},

volume = {12},

number = {1},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000718279300022,

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},

doi = {10.1021/jacs.1c08176},

issn = {0002-7863},

year  = {2021},

date = {2021-11-01},

journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},

volume = {143},

number = {44},

pages = {18548-18558},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000701256700001,

title = {GW approximation for open-shell molecules: a first-principles 

 study},

author = {Masoud Mansouri and David Casanova and Peter Koval and Daniel Sanchez-Portal},

doi = {10.1088/1367-2630/ac1bf3},

issn = {1367-2630},

year  = {2021},

date = {2021-09-01},

journal = {NEW JOURNAL OF PHYSICS},

volume = {23},

number = {9},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000696556000029,

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},

doi = {10.1021/acs.jctc.1c00544},

issn = {1549-9618},

year  = {2021},

date = {2021-09-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {17},

number = {9},

pages = {5825-5838},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000685563900001,

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},

doi = {10.1039/d1ma00314c},

year  = {2021},

date = {2021-09-01},

journal = {MATERIALS ADVANCES},

volume = {2},

number = {17},

pages = {5777-5784},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000685690500003,

title = {Benzene Excimer and Excited Multimers: Electronic Character, Interaction 

 Nature, and Aromaticity},

author = {Aitor Diaz-Andres and David Casanova},

doi = {10.1021/acs.jpclett.1c01908},

issn = {1948-7185},

year  = {2021},

date = {2021-08-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {12},

number = {31},

pages = {7400-7408},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000670466900001,

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},

doi = {10.1002/anie.202104294},

year  = {2021},

date = {2021-08-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {60},

number = {33},

pages = {17887-17892},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000669563200001,

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},

doi = {10.1039/d1ma00277e},

year  = {2021},

date = {2021-07-01},

journal = {MATERIALS ADVANCES},

volume = {2},

number = {14},

pages = {4804-4813},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000631864100001,

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},

doi = {10.1002/anie.202100261},

year  = {2021},

date = {2021-04-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {60},

number = {18},

pages = {10255-10265},

keywords = {MolEles-KT, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000632919700006,

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},

doi = {10.1063/5.0046404},

issn = {0021-9606},

year  = {2021},

date = {2021-03-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {154},

number = {12},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000583625000001,

title = {The Doubly Excited State in Singlet Fission},

author = {Maria E. Sandoval-Salinas and David Casanova},

doi = {10.1002/cptc.202000211},

issn = {2367-0932},

year  = {2021},

date = {2021-03-01},

journal = {CHEMPHOTOCHEM},

volume = {5},

number = {3},

pages = {282-293},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000658762100019,

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},

doi = {10.1016/j.xcrp.2021.100339},

year  = {2021},

date = {2021-02-01},

journal = {CELL REPORTS PHYSICAL SCIENCE},

volume = {2},

number = {2},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN454,

title = {Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies},

author = {V. Postils and F. Ruiperez and D. Casanova},

url = {<Go to ISI>://WOS:000696556000029},

doi = {10.1021/acs.jctc.1c00544},

issn = {1549-9618},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Chemical Theory and Computation},

volume = {17},

number = {9},

pages = {5825-5838},

note = {Postils, Veronica Ruiperez, Fernando Casanova, David 

Casanova, David/F-9752-2011 

Casanova, David/0000-0002-8893-7089; Postils Ribo, Veronica/0000-0002-7467-9277 

1549-9626},

keywords = {MolEles-KT, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000607298400012,

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},

doi = {10.1039/d0sc04715e},

issn = {2041-6520},

year  = {2021},

date = {2021-01-01},

journal = {CHEMICAL SCIENCE},

volume = {12},

number = {1},

pages = {188-195},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000596597700003,

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},

doi = {10.1063/5.0029146},

issn = {0021-9606},

year  = {2020},

date = {2020-12-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {153},

number = {21},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000574018900001,

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},

doi = {10.1002/anie.202009439},

year  = {2020},

date = {2020-12-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {59},

number = {49},

pages = {22179-22184},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000572533800001,

title = {Flavylium Fluorophores as Near-Infrared Emitters},

author = {Olatz Uranga-Barandiaran and David Casanova and Frederic Castet},

doi = {10.1002/cphc.202000544},

issn = {1439-4235},

year  = {2020},

date = {2020-10-01},

journal = {CHEMPHYSCHEM},

volume = {21},

number = {20},

pages = {2243-2248},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000552193500007,

title = {The role of CT excitations in PDI aggregates},

author = {Maria Zubiria-Ulacia and Jon M. Matxain and David Casanova},

doi = {10.1039/d0cp02344b},

issn = {1463-9076},

year  = {2020},

date = {2020-07-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {22},

number = {28},

pages = {15908-15918},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000542095200001,

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},

doi = {10.1038/s41586-020-2431-5},

issn = {0028-0836},

year  = {2020},

date = {2020-07-01},

journal = {NATURE},

volume = {583},

number = {7814},

pages = {48+},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000538759600036,

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},

doi = {10.1021/acs.jpclett.0c01467},

issn = {1948-7185},

year  = {2020},

date = {2020-06-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {11},

number = {11},

pages = {4481-4489},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000535175000012,

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},

doi = {10.1021/acs.jpca.0c01239},

issn = {1089-5639},

year  = {2020},

date = {2020-05-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {124},

number = {18},

pages = {3590-3600},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000521630700022,

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},

doi = {10.1002/chem.201905122},

issn = {0947-6539},

year  = {2020},

date = {2020-03-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {26},

number = {17},

pages = {3818-3828},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000519585700002,

title = {Spin-flip methods in quantum chemistry},

author = {David Casanova and Anna I Krylov},

doi = {10.1039/c9cp06507e},

issn = {1463-9076},

year  = {2020},

date = {2020-02-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {22},

number = {8},

pages = {4326-4342},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000508172800019,

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},

doi = {10.1039/c9cc07474k},

issn = {1359-7345},

year  = {2019},

date = {2019-12-01},

journal = {CHEMICAL COMMUNICATIONS},

volume = {55},

number = {94},

pages = {14186-14189},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000493712400002,

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},

doi = {10.1038/s41467-019-12986-w},

year  = {2019},

date = {2019-11-01},

journal = {NATURE COMMUNICATIONS},

volume = {10},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000491220300015,

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},

doi = {10.1021/jacs.9b09780},

issn = {0002-7863},

year  = {2019},

date = {2019-10-01},

journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},

volume = {141},

number = {41},

pages = {16266-16270},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000484328700001,

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},

doi = {10.1002/cphc.201900687},

issn = {1439-4235},

year  = {2019},

date = {2019-10-01},

journal = {CHEMPHYSCHEM},

volume = {20},

number = {19},

pages = {2443-2450},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000477152300001,

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},

doi = {10.1002/cptc.201900128},

issn = {2367-0932},

year  = {2019},

date = {2019-09-01},

journal = {CHEMPHOTOCHEM},

volume = {3},

number = {9, SI},

pages = {770-777},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000481422800006,

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},

doi = {10.1039/c8sc05598j},

issn = {2041-6520},

year  = {2019},

date = {2019-08-01},

journal = {CHEMICAL SCIENCE},

volume = {10},

number = {32},

pages = {7561-7573},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000478735900015,

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},

doi = {10.1002/anie.201904153},

issn = {1433-7851},

year  = {2019},

date = {2019-08-01},

journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},

volume = {58},

number = {33},

pages = {11291-11295},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000473301400037,

title = {Singlet fission in spiroconjugated dimers},

author = {María E. Sandoval-Salinas and Abel Carreras and Juan Casado and David Casanova},

doi = {10.1063/1.5097048},

issn = {0021-9606},

year  = {2019},

date = {2019-05-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {150},

number = {20},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000472922500008,

title = {Triangular graphene nanofragments: open-shell character and doping},

author = {Maria E. Sandoval-Salinas and Abel Carreras and David Casanova},

doi = {10.1039/c9cp00641a},

issn = {1463-9076},

year  = {2019},

date = {2019-05-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {21},

number = {18},

pages = {9069-9076},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000465260400023,

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},

doi = {10.1039/c8cp07358a},

issn = {1463-9076},

year  = {2019},

date = {2019-04-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {21},

number = {15},

pages = {7941-7952},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000464241700021,

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},

doi = {10.1016/j.chempr.2019.02.010},

issn = {2451-9294},

year  = {2019},

date = {2019-04-01},

journal = {CHEM},

volume = {5},

number = {4},

pages = {964-976},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000464475500019,

title = {Photophysics of Molecular Aggregates from Excited State Diabatization},

author = {Abel Carreras and Olatz Uranga-Barandiaran and Frederic Castet and David Casanova},

doi = {10.1021/acs.jctc.9b00019},

issn = {1549-9618},

year  = {2019},

date = {2019-04-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {15},

number = {4},

pages = {2320-2330},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000461667900032,

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},

doi = {10.1039/c8cp06615a},

issn = {1463-9076},

year  = {2019},

date = {2019-02-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {21},

number = {5},

pages = {2547-2557},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000458348300020,

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},

doi = {10.1021/jacs.8b13434},

issn = {0002-7863},

year  = {2019},

date = {2019-02-01},

journal = {JOURNAL OF THE AMERICAN CHEMICAL SOCIETY},

volume = {141},

number = {5},

pages = {1908-1912},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN470,

title = {Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character},

author = {D. Lopez-Carballeira and M. Zubiria and D. Casanova and F. Ruiperez},

url = {<Go to ISI>://WOS:000465260400023},

doi = {10.1039/c8cp07358a},

issn = {1463-9076},

year  = {2019},

date = {2019-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {21},

number = {15},

pages = {7941-7952},

note = {Lopez-Carballeira, Diego Zubiria, Maria Casanova, David Ruiperez, Fernando 

Ruiperez, Fernando/H-9744-2013; Zubiria-Ulacia, Maria/AAB-4460-2019; López, Diego/AAM-3647-2020; Casanova, David/F-9752-2011 

Ruiperez, Fernando/0000-0002-5585-245X; Zubiria-Ulacia, Maria/0000-0003-4795-9107; López, Diego/0000-0001-8289-0753; Casanova, David/0000-0002-8893-7089 

1463-9084},

keywords = {MolEles-KT, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN13,

title = {Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur n Helicenes},

author = {J. M. Matxain and J. M. Ugalde and V. Mujica and S. I. Allec and B. M. Wong and D. Casanova},

url = {<Go to ISI>://WOS:000477152300001},

doi = {10.1002/cptc.201900128},

issn = {2367-0932},

year  = {2019},

date = {2019-01-01},

journal = {Chemphotochem},

volume = {3},

number = {9},

pages = {770-777},

note = {Matxain, Jon M. Ugalde, Jesus M. Mujica, Vladimiro Allec, Sarah, I Wong, Bryan M. Casanova, David 

Casanova, David/F-9752-2011; Ugalde, Jesus/M-2771-2014; Wong, Bryan/B-1663-2009; Mujica, Vladimiro/GNM-9273-2022 

Casanova, David/0000-0002-8893-7089; Ugalde, Jesus/0000-0001-8980-9751; Wong, Bryan/0000-0002-3477-8043; Mujica, Vladimiro/0000-0002-5237-4851 

Si},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000455452800010,

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},

doi = {10.1016/j.chempr.2018.09.025},

issn = {2451-9294},

year  = {2019},

date = {2019-01-01},

journal = {CHEM},

volume = {5},

number = {1},

pages = {108-121},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000450374600012,

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},

doi = {10.1021/acsenergylett.8b01608},

issn = {2380-8195},

year  = {2018},

date = {2018-11-01},

journal = {ACS ENERGY LETTERS},

volume = {3},

number = {11},

pages = {2713-2720},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000449171800014,

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},

doi = {10.1039/c8cp05048a},

issn = {1463-9076},

year  = {2018},

date = {2018-10-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {20},

number = {38},

pages = {24623-24632},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000443680500016,

title = {Potential Use of Squarates and Croconates as Singlet Fission Sensitizers},

author = {D. Lopez-Carballeira and D. Casanova and F. Ruiperez},

doi = {10.1002/cphc.201800329},

issn = {1439-4235},

year  = {2018},

date = {2018-09-01},

journal = {CHEMPHYSCHEM},

volume = {19},

number = {17},

pages = {2224-2233},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000444413700021,

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},

doi = {10.1002/chem.201801880},

issn = {0947-6539},

year  = {2018},

date = {2018-09-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {24},

number = {51},

pages = {13523-13534},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000441475900006,

title = {Theoretical Modeling of Singlet Fission},

author = {David Casanova},

doi = {10.1021/acs.chemrev.7b00601},

issn = {0009-2665},

year  = {2018},

date = {2018-08-01},

journal = {CHEMICAL REVIEWS},

volume = {118},

number = {15, SI},

pages = {7164-7207},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000438557200011,

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},

doi = {10.1016/j.chempr.2018.03.020},

issn = {2451-9294},

year  = {2018},

date = {2018-07-01},

journal = {CHEM},

volume = {4},

number = {7},

pages = {1586-1595},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000435639600007,

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},

doi = {10.1002/cphc.201800085},

issn = {1439-4235},

year  = {2018},

date = {2018-06-01},

journal = {CHEMPHYSCHEM},

volume = {19},

number = {12},

pages = {1465-1470},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000431113300017,

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},

doi = {10.1039/c7sc05493a},

issn = {2041-6520},

year  = {2018},

date = {2018-04-01},

journal = {CHEMICAL SCIENCE},

volume = {9},

number = {13},

pages = {3395-3400},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}