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Chemistry

D-Index
50
Citations
15508
World Ranking
14220
National Ranking
567

Overview

David Casanova is affiliated with the Donostia International Physics Center in Spain. Their research spans several fields of study, primarily focusing on Materials Science, Engineering, and Chemistry. Subfields include Materials Chemistry, Electrical and Electronic Engineering, Atomic and Molecular Physics and Optics, Organic Chemistry, and Physical and Theoretical Chemistry.

Their main research topics involve Luminescence and Fluorescent Materials, Photochemistry and Electron Transfer Studies, Synthesis and Properties of Aromatic Compounds, Spectroscopy and Quantum Chemical Studies, Molecular Junctions and Nanostructures, Advanced Chemical Physics Studies, and Organic Light-Emitting Diodes Research.

Recent papers authored by David Casanova and collaborators include:

  • Spin-flip methods in quantum chemistry, 2020, Physical Chemistry Chemical Physics
  • Reversible spin-optical interface in luminescent organic radicals, 2023, Nature
  • Aza-Triangulene: On-Surface Synthesis and Electronic and Magnetic Properties, 2022, Journal of the American Chemical Society
  • Engineering the Charge-Transfer State to Facilitate Spin-Orbit Charge Transfer Intersystem Crossing in Spirobis[anthracene]diones, 2020, Angewandte Chemie International Edition
  • Synthesis of a Dicyclohepta[a,g]heptalene-Containing Polycyclic Conjugated Hydrocarbon and the Impact of Non-Alternant Topologies, 2022, Angewandte Chemie International Edition

Frequent co-authors collaborating with David Casanova include Claire Tonnelé, Juan Casado, Abel Carreras, María Eugenia Sandoval-Salinas, and Aitor Díaz-Andrés.

The scientist's work has been published repeatedly in the following venues:

  • Angewandte Chemie International Edition
  • Angewandte Chemie
  • arXiv (Cornell University)
  • Physical Chemistry Chemical Physics
  • Journal of Chemical Theory and Computation

Best Publications

  • Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

    Yihan Shao;Zhengting Gan;Evgeny Epifanovsky;Andrew T. B. Gilbert

  • Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

    Evgeny Epifanovsky;Andrew T.B. Gilbert;Andrew T.B. Gilbert;Xintian Feng;Xintian Feng;Joonho Lee

  • Shape maps and polyhedral interconversion paths in transition metal chemistry

    Santiago Alvarez;Pere Alemany;David Casanova;Jordi Cirera

  • The Rich Stereochemistry of Eight‐Vertex Polyhedra: A Continuous Shape Measures Study

    David Casanova;Miquel Llunell;Pere Alemany;Santiago Alvarez

  • Theoretical Modeling of Singlet Fission

    David Casanova

  • Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

    Paul M. Zimmerman;Franziska Bell;Franziska Bell;David Casanova;Martin Head-Gordon;Martin Head-Gordon

  • Minimal Distortion Pathways in Polyhedral Rearrangements

    David Casanova;Jordi Cirera;Miquel Llunell;Pere Alemany

  • Distortions in octahedrally coordinated d0 transition metal oxides : A continuous symmetry measures approach

    Kang Min Ok and;P. Shiv Halasyamani;David Casanova;Miquel Llunell

  • Polyhedral Structures with an Odd Number of Vertices: Nine‐Coordinate Metal Compounds

    Antonio Ruiz-Martínez;David Casanova;Santiago Alvarez

  • Restricted active space spin-flip configuration interaction approach: theory, implementation and examples.

    David Casanova;Martin Head-Gordon

  • Shape and Symmetry of Heptacoordinate Transition‐Metal Complexes: Structural Trends

    David Casanova;Pere Alemany;Josep M. Bofill;Santiago Alvarez

  • Spin-flip methods in quantum chemistry

    David Casanova;David Casanova;Anna I. Krylov

  • Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: π-Stacking Supersedes Covalent Bonding.

    Run Long;David Casanova;David Casanova;Wei-Hai Fang;Oleg V. Prezhdo

  • Coupling of Molecular Emitters and Plasmonic Cavities beyond the Point-Dipole Approximation.

    Tomáš Neuman;Ruben Esteban;Ruben Esteban;David Casanova;David Casanova;Francisco J. García-Vidal;Francisco J. García-Vidal

  • Electronic Structure Study of Singlet Fission in Tetracene Derivatives.

    David Casanova;David Casanova;David Casanova

  • Reversible spin-optical interface in luminescent organic radicals

    Unknown

  • Aza-Triangulene: On-Surface Synthesis and Electronic and Magnetic Properties

    Unknown

  • High Yield Ultrafast Intramolecular Singlet Exciton Fission in a Quinoidal Bithiophene

    Oleg Varnavski;Neranga Abeyasinghe;Juan Aragó;Juan J. Serrano-Pérez

  • Higher Order π-Conjugated Polycyclic Hydrocarbons with Open-Shell Singlet Ground State: Nonazethrene versus Nonacene

    Rui Huang;Hoa Phan;Tun Seng Herng;Pan Hu

  • Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity

    Chunchen Liu;María Eugenia Sandoval-Salinas;María Eugenia Sandoval-Salinas;Yongseok Hong;Tullimilli Y. Gopalakrishna

  • Magnetic properties of cyano-bridged Ln3+-M3+ complexes. Part I: Trinuclear complexes (Ln3+ = La, Ce, Pr, Nd, Sm; M3+ = FeLS, Co) with bpy as blocking ligand

    Albert Figuerola;Joan Ribas;Miquel Llunell;David Casanova

  • The spin-flip extended single excitation configuration interaction method

    David Casanova;Martin Head-Gordon

  • Coupling of molecular emitters and plasmonic cavities beyond the point-dipole

    Tomáš Neuman;Ruben Esteban;David Casanova;F. J. García-Vidal

Frequent Co-Authors

Pere Alemany
Pere Alemany University of Barcelona
Santiago Alvarez
Santiago Alvarez University of Barcelona
Martin Head-Gordon
Martin Head-Gordon University of California, Berkeley
Juan Casado
Juan Casado University of Malaga
Jesus M. Ugalde
Jesus M. Ugalde Donostia International Physics Center
Jishan Wu
Jishan Wu National University of Singapore
Anna I. Krylov
Anna I. Krylov University of Southern California
David Avnir
David Avnir Hebrew University of Jerusalem
Frédéric Castet
Frédéric Castet University of Bordeaux
Jun Ding
Jun Ding National University of Singapore

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