Chemistry

Listando 46 trabajos del autor/autora 38

Lista de trabajos en el área Chemistry

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Article Competition between triplet pair formation and excimer-like recombination controls singlet fission yield Huang, Yuqing; Buyanova, Irina A.; Phansa, Chanakarn; Sandoval-Salinas, Maria E.; Casanova, David; Myers, William K.; Greenham, Neil C.; Rao, Akshay; Chen, Weimin M.; Puttisong, Yuttapoom CELL REPORTS PHYSICAL SCIENCE (2021) DOI / 10.1016/j.xcrp.2021.100339

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Article [6]Cyclo-para-phenylmethine: An Analog of Benzene Showing Global Aromaticity and Open-Shell Diradical Character Li, Zhengtao; Gopalakrishna, Tullimilli Y.; Han, YI; Gu, Yanwei; Yuan, Liu; Zeng, Wangdong; Casanova, David; Wu, Jishan JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2019) DOI / 10.1021/jacs.9b09780

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Article Guidelines for Tuning the Excited State Huckel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds** Escayola, Silvia; Tonnele, Claire; Matito, Eduard; Poater, Albert; Ottosson, Henrik; Sola, Miquel; Casanova, David ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202100261

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Article Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity Liu, Chunchen; Eugenia Sandoval-Salinas, Maria; Hong, Yongseok; Gopalakrishna, Tullimilli Y.; Phan, Hoa; Aratani, Naoki; Herng, Tun Seng; Ding, Jun; Yamada, Hiroko; Kim, Dongho; Casanova, David; Wu, Jishan CHEM 2451-9294 (2018) DOI / 10.1016/j.chempr.2018.03.020 Bronze

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Article [n]Cyclo-para-biphenylmethine Polyradicaloids: [n]Annulene Analogs and Unusual Valence Tautomerization Ni, Yong; Eugenia Sandoval-Salinas, Maria; Tanaka, Takayuki; Phan, Hoa; Herng, Tun Seng; Gopalakrishna, Tullimilli Y.; Ding, Jun; Osuka, Atsuhiro; Casanova, David; Wu, Jishan CHEM 2451-9294 (2019) DOI / 10.1016/j.chempr.2018.09.025 Bronze

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Article Breaking Bonds and Forming Nanographene Diradicals with Pressure Desroches, Maude; Mayorga Burrezo, Paula; Boismenu-Lavoie, Joel; Pena Alvarez, Miriam; Gomes-Garcia, Carlos J.; Matxain, Jon M.; Casanova, David; Morin, Jean-Francois; Casado, Juan ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2017) DOI / 10.1002/anie.201708740

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Article Donor Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2:pi-Stacking Supersedes Covalent Bonding Long, Run; Casanova, David; Fang, Wei-Hai; Prezhdo, Oleg V. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2017) DOI / 10.1021/jacs.6b09598 Bronze

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Article Two-electron transfer stabilized by excited-state aromatization Kim, Jinseok; Oh, Juwon; Park, Seongchul; Zafra, Jose L.; DeFrancisco, Justin R.; Casanova, David; Lim, Manho; Tovar, John D.; Casado, Juan; Kim, Dongho NATURE COMMUNICATIONS (2019) DOI / 10.1038/s41467-019-12986-w Gold DOAJ, Green published

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Article Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state Xu, Zhen; Climent, Claudia; Brown, Christopher M.; Hean, Duane; Bardeen, Christopher J.; Casanova, David; Wolf, Michael O. CHEMICAL SCIENCE 2041-6520 (2021) DOI / 10.1039/d0sc04715e Gold DOAJ

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Article Cholesteric Aggregation at the Quinoidal-to-Diradical Border Enabled Stable n-Doped Conductor Yuan, Dafei; Huang, Dazhen; Rivero, Samara Medina; Carreras, Abel; Zhang, Cheng; Zou, Ye; Jiao, Xuechen; McNeill, Christopher R.; Zhu, Xiaozhang; Di, Chong-an; Zhu, Daoben; Casanova, David; Casado, Juan CHEM 2451-9294 (2019) DOI / 10.1016/j.chempr.2019.02.010 Bronze

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Article Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation Neuman, Tomas; Esteban, Ruben; Casanova, David; Garcia-Vidal, Francisco J.; Aizpurua, Javier NANO LETTERS 1530-6984 (2018) DOI / 10.1021/acs.nanolett.7b05297

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Article Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications Carreras, Abel; Jiang, Hanjie; Pokhilko, Pavel; Krylov, Anna, I; Zimmerman, Paul M.; Casanova, David JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2020) DOI / 10.1063/5.0029146

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Article Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems Rodriguez-Jimenez, Jose Aaron; Carreras, Abel; Casanova, David JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2021) DOI / 10.1063/5.0046404 Bronze

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Article A Trapezoidal Octacyanoquinoid Acceptor Forms Solution and Surface Products by Antiparallel Shape Fitting with Conformational Dipole Momentum Switch Medina Rivero, Samara; Urieta-Mora, Javier; Molina-Ontoria, Agustin; Martin-Fuentes, Cristina; Urgel, Jose I.; Zubiria-Ulacia, Maria; Lloveras, Vega; Casanova, David; Martinez, Jose I.; Veciana, Jaume; Ecija, David; Martin, Nazario; Casado, Juan ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202104294 Green published, Hybrid

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Article Near-Unity Triplet Generation Promoted via Spiro-Conjugation Lv, Meng; Lu, Xicun; Jiang, Yanrong; Sandoval-Salinas, Maria E.; Casanova, David; Sun, Haitao; Sun, Zhenrong; Xu, Jianhua; Yang, Youjun; Chen, Jinquan ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 (2021) DOI / 10.1002/anie.202113190

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Review Theoretical Modeling of Singlet Fission Casanova, David CHEMICAL REVIEWS 0009-2665 (2018) DOI / 10.1021/acs.chemrev.7b00601

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Article Chemical Tuning of Exciton versus Charge-Transfer Excited States in Conformationally Restricted Arylene Cages Lewis, Taylor N.; Tonnele, Claire; Shuler, William G.; Kasun, Zachary A.; Sato, Hiroki; Berges, Adam J.; Rodriguez, Jacob R.; Krische, Michael J.; Casanova, David; Bardeen, Christopher J. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2021) DOI / 10.1021/jacs.1c08176

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Article Tetravalent Oxygen and Sulphur Centres Mediated by Carborane Superacid: Theoretical Analysis Grabowski, Slawomir J.; Casanova, David; Formoso, Elena; Ugalde, Jesus M. CHEMPHYSCHEM 1439-4235 (2019) DOI / 10.1002/cphc.201900687

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Article Spin-flip methods in quantum chemistry Casanova, David; Krylov, Anna, I PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/c9cp06507e

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Article The Doubly Excited State in Singlet Fission Sandoval-Salinas, Maria E.; Casanova, David CHEMPHOTOCHEM 2367-0932 (2020) DOI / 10.1002/cptc.202000211

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Article Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character Hacker, Allison S.; Pavano, Mauricio; Wood, James E., II; Hashimoto, Hannah; D'Ambrosio, Kyle M.; Frederickson, Conerd K.; Zafra, Jose. L.; Gomez-Garcia, Carlos J.; Postils, Veronica; McDonald, Ashley Ringer; Casanova, David; Frantz, Derik K.; Casado, Juan CHEMICAL COMMUNICATIONS 1359-7345 (2019) DOI / 10.1039/c9cc07474k

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Article Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity Diaz-Andres, Aitor; Casanova, David JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1948-7185 (2021) DOI / 10.1021/acs.jpclett.1c01908

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Article Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies Postils, Veronica; Ruiperez, Fernando; Casanova, David JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2021) DOI / 10.1021/acs.jctc.1c00544

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Article The role of CT excitations in PDI aggregates Zubiria-Ulacia, Maria; Matxain, Jon M.; Casanova, David PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2020) DOI / 10.1039/d0cp02344b

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Article Flavylium Fluorophores as Near-Infrared Emitters Uranga-Barandiaran, Olatz; Casanova, David; Castet, Frederic CHEMPHYSCHEM 1439-4235 (2020) DOI / 10.1002/cphc.202000544

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Article Short-range density functional correlation within the restricted active space CI method Casanova, David JOURNAL OF CHEMICAL PHYSICS 0021-9606 (2018) DOI / 10.1063/1.5018895

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Article The photophysics of naphthalene dimers controlled by sulfur bridge oxidation Climent, Claudia; Barbatti, Mario; Wolf, Michael O.; Bardeen, Christopher J.; Casanova, David CHEMICAL SCIENCE 2041-6520 (2017) DOI / 10.1039/c7sc01285c Gold DOAJ, Green published

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Article Exciton Interactions, Excimer Formation, and [2 pi+2 pi] Photodimerization in Nonconjugated Curcuminoid-BF2 Dimers Catherin, Manon; Uranga-Barandiaran, Olatz; Brosseau, Arnaud; Metivier, Remi; Canard, Gabriel; D'Aleo, Anthony; Casanova, David; Castet, Frederic; Zaborova, Elena; Fages, Frederic CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2020) DOI / 10.1002/chem.201905122

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Article Fluorenyl Based Macrocyclic Polyradicaloids Lu, Xuefeng; Lee, Sangsu; Hong, Yongseok; Hoa Phan; Gopalakrishna, Tullimilli Y.; Herng, Tun Seng; Tanaka, Takayuki; Eugenia Sandoval-Salinas, Maria; Zeng, Wangdong; Ding, Jun; Casanova, David; Osuka, Atsuhiro; Kim, Dongho; Wu, Jishan JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2017) DOI / 10.1021/jacs.7b07335

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Article Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes Matxain, Jon M.; Ugalde, Jesus M.; Mujica, Vladimiro; Allec, Sarah, I; Wong, Bryan M.; Casanova, David CHEMPHOTOCHEM 2367-0932 (2019) DOI / 10.1002/cptc.201900128

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Review Restricted active space configuration interaction methods for strong correlation: Recent developments Casanova, David WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 1759-0876 (2021) DOI / 10.1002/wcms.1561

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Article Photophysics of Molecular Aggregates from Excited State Diabatization Carreras, Abel; Uranga-Barandiaran, Olatz; Castet, Frederic; Casanova, David JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 (2019) DOI / 10.1021/acs.jctc.9b00019

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Article Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods Salvitti, Giovanna; Negri, Fabrizia; Perez-Jimenez, Angel J.; San-Fabian, Emilio; Casanova, David; Sancho-Garcia, Juan Carlos JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 (2020) DOI / 10.1021/acs.jpca.0c01239

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Article Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors Gillett, Alexander J.; Tonnele, Claire; Londi, Giacomo; Ricci, Gaetano; Catherin, Manon; Unson, Darcy M. L.; Casanova, David; Castet, Frederic; Olivier, Yoann; Chen, Weimin M.; Zaborova, Elena; Evans, Emrys W.; Drummond, Bluebell H.; Conaghan, Patrick J.; NATURE COMMUNICATIONS (2021) DOI / 10.1038/s41467-021-26689-8 Green submitted, Gold