David Casanova (D Casanova)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 66

Top Topics

Density Functional Theory

Room Temperature

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Physical chemistry chemical physics : PCCP

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Preethanuj Preethalayam, Juan Carlos Roldao, Frédéric Castet, David Casanova, Slavko Radenković, Henrik Ottosson
3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (27) (2024)
Sraddha Agrawal, Bipeng Wang, Yifan Wu, David Casanova, Oleg V Prezhdo
Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics. Nanoscale 16 (18) (2024)
Clàudia Climent, Zhen Xu, Michael O Wolf, David Casanova
Predictive Guidelines for Electrocyclization of Dithienylethenes. The journal of physical chemistry letters (2024)
Sraddha Agrawal, David Casanova, Dhara J Trivedi, Oleg V Prezhdo
Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis. The journal of physical chemistry letters (2024)
Aitor Diaz-Andres, Claire Tonnelé, David Casanova
Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene. Journal of chemical theory and computation 20 (10) (2024)
Sraddha Agrawal, David Casanova, Dhara J Trivedi, Oleg V Prezhdo
Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis. The journal of physical chemistry letters 15 (8) (2024)
Verònica Postils, Zuzana Burešová, David Casanova, Benoît Champagne, Filip Bureš, Vincent Rodriguez, Frédéric Castet
Second-order nonlinear optical properties of X-shaped pyrazine derivatives. Physical chemistry chemical physics : PCCP 26 (3) (2024)
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations. Journal of chemical theory and computation (2024)
Hwan-Hee Cho, Sebastian Gorgon, Giacomo Londi, Samuele Giannini, Changsoon Cho, Pratyush Ghosh, Claire Tonnelé, David Casanova, Yoann Olivier, Tomi K Baikie, Feng Li, David Beljonne, Neil C Greenham, Richard Henry Friend, Emrys W Evans
Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons. Nature photonics 18 (9) (2024)
Clàudia Climent, Zhen Xu, Michael O Wolf, David Casanova
Predictive Guidelines for Electrocyclization of Dithienylethenes. The journal of physical chemistry letters 15 (31) (2024)
Sraddha Agrawal, David Casanova, Dhara J Trivedi, Oleg V Prezhdo
Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis. The journal of physical chemistry letters 15 (8) (2024)
Verònica Postils, Zuzana Burešová, David Casanova, Benoît Champagne, Filip Bureš, Vincent Rodriguez, Frédéric Castet
Second-order nonlinear optical properties of X-shaped pyrazine derivatives. Physical chemistry chemical physics : PCCP 26 (3) (2024)
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations. Journal of chemical theory and computation 20 (3) (2024)
Preethanuj Preethalayam, Juan Carlos Roldao, Frédéric Castet, David Casanova, Slavko Radenković, Henrik Ottosson
3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States. Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Aitor Diaz-Andres, Claire Tonnelé, David Casanova
Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene. Journal of chemical theory and computation 20 (10) (2024)
Asier E Izu, Jon M Matxain, David Casanova
Reverse intersystem crossing mechanisms in doped triangulenes. Physical chemistry chemical physics : PCCP 26 (15) (2024)
Verònica Postils, Zuzana Burešová, David Casanova, Benoît Champagne, Filip Bureš, Vincent Rodriguez, Frédéric Castet
Second-order nonlinear optical properties of X-shaped pyrazine derivatives. Physical chemistry chemical physics : PCCP 26 (3) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation 20 (12) (2024)
Aitor Diaz-Andres, Claire Tonnelé, David Casanova
Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene. Journal of chemical theory and computation 20 (10) (2024)
Aitor Diaz-Andres, Claire Tonnelé, David Casanova
Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene. Journal of chemical theory and computation (2024)
Preethanuj Preethalayam, Juan Carlos Roldao, Frédéric Castet, David Casanova, Slavko Radenković, Henrik Ottosson
3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (27) (2024)
Sraddha Agrawal, Bipeng Wang, Yifan Wu, David Casanova, Oleg V Prezhdo
Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics. Nanoscale (2024)
Sraddha Agrawal, David Casanova, Dhara J Trivedi, Oleg V Prezhdo
Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis. The journal of physical chemistry letters 15 (8) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation 20 (12) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation 20 (12) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation (2024)
Asier E Izu, Jon M Matxain, David Casanova
Reverse intersystem crossing mechanisms in doped triangulenes. Physical chemistry chemical physics : PCCP (2024)
Bipeng Wang, Yifan Wu, Dongyu Liu, Andrey S Vasenko, David Casanova, Oleg V Prezhdo
Efficient Modeling of Quantum Dynamics of Charge Carriers in Materials Using Short Nonequilibrium Molecular Dynamics. The journal of physical chemistry letters (2023)
Verònica Postils, Zuzana Burešová, David Casanova, Benoît Champagne, Filip Bureš, Vincent Rodriguez, Frédéric Castet
Second-order nonlinear optical properties of X-shaped pyrazine derivatives. Physical chemistry chemical physics : PCCP (2023)
Jan Patrick Dela Cruz Calupitan, Alejandro Berdonces-Layunta, Fernando Aguilar-Galindo, Manuel Vilas-Varela, Diego Peña, David Casanova, Martina Corso, Dimas G de Oteyza, Tao Wang
Emergence of π-Magnetism in Fused Aza-Triangulenes: Symmetry and Charge Transfer Effects. Nano letters (2023)
Tao Wang, Paula Angulo-Portugal, Alejandro Berdonces-Layunta, Andrej Jancarik, Andre Gourdon, Jan Holec, Manish Kumar, Diego Soler, Pavel Jelínek, David Casanova, Martina Corso, Dimas G de Oteyza, Jan Patrick Dela Cruz Calupitan
Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs. Journal of the American Chemical Society 145 (18) (2023)
Tao Wang, Paula Angulo-Portugal, Alejandro Berdonces-Layunta, Andrej Jancarik, Andre Gourdon, Jan Holec, Manish Kumar, Diego Soler, Pavel Jelínek, David Casanova, Martina Corso, Dimas G de Oteyza, Jan Patrick Dela Cruz Calupitan
Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs. Journal of the American Chemical Society 145 (18) (2023)
Tao Wang, Paula Angulo-Portugal, Alejandro Berdonces-Layunta, Andrej Jancarik, Andre Gourdon, Jan Holec, Manish Kumar, Diego Soler, Pavel Jelínek, David Casanova, Martina Corso, Dimas G de Oteyza, Jan Patrick Dela Cruz Calupitan
Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs. Journal of the American Chemical Society 145 (18) (2023)
Sebastian Gorgon, Kuo Lv, Jeannine Grüne, Bluebell H Drummond, William K Myers, Giacomo Londi, Gaetano Ricci, Danillo Valverde, Claire Tonnelé, Petri Murto, Alexander S Romanov, David Casanova, Vladimir Dyakonov, Andreas Sperlich, David Beljonne, Yoann Olivier, Feng Li, Richard Henry Friend, Emrys W Evans
Reversible spin-optical interface in luminescent organic radicals. Nature 620 (7974) (2023)
Tao Wang, Paula Angulo-Portugal, Alejandro Berdonces-Layunta, Andrej Jancarik, Andre Gourdon, Jan Holec, Manish Kumar, Diego Soler, Pavel Jelínek, David Casanova, Martina Corso, Dimas G de Oteyza, Jan Patrick Dela Cruz Calupitan
Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs. Journal of the American Chemical Society 145 (18) (2023)
Sven Kähler, Antonio Cebreiro-Gallardo, Pavel Pokhilko, David Casanova, Anna I Krylov
State-Interaction Approach for Evaluating g -Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks. The journal of physical chemistry. A (2023)
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Spin-Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction. The journal of physical chemistry. A (2023)
Samara Medina Rivero, Matías J Alonso-Navarro, Claire Tonnelé, Jose Manuel Marin-Beloqui, Fátima Suárez-Blas, Tracey M Clarke, Seongsoo Kang, Juwon Oh, M Mar Ramos, Dongho Kim, David Casanova, José L Segura, Juan Casado
V-Shaped Tröger Oligothiophenes Boost Triplet Formation by CT Mediation and Symmetry Breaking. Journal of the American Chemical Society (2023)
María Eugenia Sandoval-Salinas, Gaetano Ricci, Ángel José Pérez-Jiménez, David Casanova, Yoann Olivier, Juan Carlos Sancho-García
Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons. Physical chemistry chemical physics : PCCP (2023)
José Aarón Rodríguez-Jiménez, Abel Carreras, David Casanova
Spin-Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction. The journal of physical chemistry. A 127 (5) (2023)
Aitor Díaz Andres, Jose Manuel Marin-Beloqui, Junting Wang, Junzhi Liu, Juan Casado, David Casanova
Rational design of anti-Kasha photoemission from a biazulene core embedded in an antiaromatic/aromatic hybrid. Chemical science 14 (23) (2023)
Tao Wang, Paula Angulo-Portugal, Alejandro Berdonces-Layunta, Andrej Jancarik, Andre Gourdon, Jan Holec, Manish Kumar, Diego Soler, Pavel Jelínek, David Casanova, Martina Corso, Dimas G de Oteyza, Jan Patrick Dela Cruz Calupitan
Tuning the Diradical Character of Pentacene Derivatives via Non-Benzenoid Coupling Motifs. Journal of the American Chemical Society (2023)
Tao Wang, Alejandro Berdonces-Layunta, Niklas Friedrich, Manuel Vilas-Varela, Jan Patrick Dela Cruz Calupitan, José Ignacio Pascual, Diego Peña, David Casanova, Martina Corso, Dimas G de Oteyza
Aza-Triangulene: On-Surface Synthesis and Electronic and Magnetic Properties. Journal of the American Chemical Society 144 (10) (2022)
Bipeng Wang, WeiBin Chu, Yifan Wu, David Casanova, Wissam A Saidi, Oleg V Prezhdo
Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale. The journal of physical chemistry letters 13 (25) (2022)
Yasi Dai, Alessandro Calzolari, Maria Zubiria-Ulacia, David Casanova, Fabrizia Negri
Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates. Molecules (Basel, Switzerland) 28 (1) (2022)
Inmaculada García-Moreno, Verònica Postils, Esther Rebollar, Maria J Ortiz, Antonia R Agarrabeitia, David Casanova
Generation of multiple triplet states in an orthogonal bodipy dimer: a breakthrough spectroscopic and theoretical approach. Physical chemistry chemical physics : PCCP 24 (10) (2022)
Yasi Dai, Alessandro Calzolari, Maria Zubiria-Ulacia, David Casanova, Fabrizia Negri
Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates. Molecules (Basel, Switzerland) 28 (1) (2022)
Yasi Dai, Alessandro Calzolari, Maria Zubiria-Ulacia, David Casanova, Fabrizia Negri
Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates. Molecules (Basel, Switzerland) 28 (1) (2022)
Ruth Prieto-Montero, Aitor Díaz Andres, Alejandro Prieto-Castañeda, Andrea Tabero, Asier Longarte, Antonia R Agarrabeitia, Angeles Villanueva, Maria J Ortiz, Raúl Montero, David Casanova, Virginia Martínez-Martínez
Halogen-free photosensitizers based on meso -enamine-BODIPYs for bioimaging and photodynamic therapy. Journal of materials chemistry. B (2022)
Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solá, David Casanova
Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds*. Angewandte Chemie (International ed. in English) 60 (18) (2021)
Taylor N Lewis, Claire Tonnelé, William G Shuler, Zachary A Kasun, Hiroki Sato, Adam J Berges, Jacob R Rodriguez, Michael J Krische, David Casanova, Christopher J Bardeen
Chemical Tuning of Exciton versus Charge-Transfer Excited States in Conformationally Restricted Arylene Cages. Journal of the American Chemical Society 143 (44) (2021)
Verònica Postils, Fernando Ruipérez, David Casanova
Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies. Journal of chemical theory and computation 17 (9) (2021)
Zhen Xu, Duane Hean, Clàudia Climent, David Casanova, Michael O Wolf
Switching between TADF and RTP: anion-regulated photoluminescence in organic salts and co-crystals. Materials advances 2 (17) (2021)
Aitor Diaz-Andres, David Casanova
Benzene Excimer and Excited Multimers: Electronic Character, Interaction Nature, and Aromaticity. The journal of physical chemistry letters 12 (31) (2021)
Alexander James Gillett, Claire Tonnelé, Giacomo Londi, Gaetano Ricci, Manon Catherin, Darcy M L Unson, David Casanova, Frédéric Castet, Yoann Olivier, Weimin M Chen, Elena Zaborova, Emrys W Evans, Bluebell H Drummond, Patrick J Conaghan, Lin-Song Cui, Neil C Greenham, Yuttapoom Puttisong, Frédéric Fages, David Beljonne, Richard Henry Friend
Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors. Nature communications 12 (1) (2021)
Iván Rivilla, Borja Aparicio, Juan M Bueno, David Casanova, Claire Tonnelé, Zoraida Freixa, Pablo Herrero, Celia Rogero, José I Miranda, Rosa M Martínez-Ojeda, Francesc Monrabal, Beñat Olave, Thomas Schäfer, Pablo Artal, David Nygren, Fernando P Cossío, Juan J Gómez-Cadenas
Fluorescent bicolour sensor for low-background neutrinoless double β decay experiments. Nature 583 (7814) (2020)
Zhen Xu, Clàudia Climent, Christopher M Brown, Duane Hean, Christopher J Bardeen, David Casanova, Michael O Wolf
Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state. Chemical science 12 (1) (2020)
Manon Catherin, Olatz Uranga-Barandiaran, Arnaud Brosseau, Rémi Métivier, Gabriel Canard, Anthony D'Aléo, David Casanova, Frédéric Castet, Elena Zaborova, Frédéric Fages
Exciton Interactions, Excimer Formation, and [2π+2π] Photodimerization in Nonconjugated Curcuminoid-BF2 Dimers. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (17) (2020)
Olatz Uranga-Barandiaran, David Casanova, Frédéric Castet
Flavylium Fluorophores as Near-Infrared Emitters. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (20) (2020)
Jinlu He, David Casanova, Wei-Hai Fang, Run Long, Oleg V Prezhdo
MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at the MAPbI3/CuSCN Heterojunction. The journal of physical chemistry letters 11 (11) (2020)
Abel Carreras, Olatz Uranga-Barandiaran, Frédéric Castet, David Casanova
Photophysics of Molecular Aggregates from Excited State Diabatization. Journal of chemical theory and computation 15 (4) (2019)
Chad D Cruz, Jennifer Yuan, Clàudia Climent, Nathan T Tierce, Peter R Christensen, Eric L Chronister, David Casanova, Michael O Wolf, Christopher J Bardeen
Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers. Chemical science 10 (32) (2019)
Allison S Hacker, Mauricio Pavano, James E Wood, Hannah Hashimoto, Kyle M D'Ambrosio, Conerd K Frederickson, José L Zafra, Carlos J Gómez-García, Verònica Postils, Ashley Ringer McDonald, David Casanova, Derik K Frantz, Juan Casado
Fluoreno[2,1-a]fluorene: an ortho-naphthoquinodimethane-based system with partial diradical character. Chemical communications (Cambridge, England) 55 (94) (2019)
David Casanova
Theoretical Modeling of Singlet Fission. Chemical reviews 118 (15) (2018)
David Casanova
Short-range density functional correlation within the restricted active space CI method. The Journal of chemical physics 148 (12) (2018)
Clàudia Climent, Mario Barbatti, Michael O Wolf, Christopher J Bardeen, David Casanova
The photophysics of naphthalene dimers controlled by sulfur bridge oxidation. Chemical science 8 (7) (2017)