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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2010

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function

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42 direct citing works

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave functionOriginalChirality Measures for Vectors, Matrices, Operators and Functions30A Continuous Symmetry Analysis of Chemical Bonding10Quantifying Asymmetry in Concerted Reactions: Solvents Effect on a Diels–Alder Cycloaddition16Revisiting the foundations of symmetry operation measures for electronic wavefunctions6Electronic Structure and Symmetry in Conjugated π‐Electron Systems6Continuous symmetry measures of irreducible representations: application to molecular orbitals12Analyzing the electronic structure of molecules using continuous symmetry measures3Pseudosymmetry analysis of molecular orbitals8Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes8Effect of Temperature and Substitution on Cope Rearrangement: A Symmetry Perspective19Continuous Symmetry Measures: A New Tool in Quantum Chemistry60Effects of Temperature on the Shape and Symmetry of Molecules and Solids7Etude des propriétés de commutation de composés en série indolino-oxazolidine par spectroscopie RMN et calculs DFT0Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis30Mechanistic Studies on the Photochemical Formation and Cleavage of Oxetanes Derived from Pyrimidine Bases0Time‐Dependent Extension of Grimme's Continuous Chirality Measure for Electronic Chirality Flips in Femto‐ and Attosecond Time Domains1Evaluation of Point Group Symmetry in Lanthanide(III) Complexes: A New Implementation of a Continuous Symmetry Operation Measure with Autonomous Assignment of the Principal Axis20Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations3A unified intracellular pH landscape with SITE-pHorin: a quantum-entanglement-enhanced pH probe2Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software4

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  1. Chirality Measures for Vectors, Matrices, Operators and Functions

    ChemPhysChem · 2010-12-29

    Chaim Dryzun, David Avnir

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  2. A Continuous Symmetry Analysis of Chemical Bonding

    Chemistry - A European Journal · 2011-04-18

    Chaim Dryzun, Pere Alemany, David Casanova, David Avnir

    Read original paper ↗ ·
  3. Quantifying Asymmetry in Concerted Reactions: Solvents Effect on a Diels–Alder Cycloaddition

    The Journal of Organic Chemistry · 2011-05-16

    Inbal Tuvi‐Arad, David Avnir

    Read original paper ↗ ·
  4. Revisiting the foundations of symmetry operation measures for electronic wavefunctions

    Chemical Physics Letters · 2011-07-22

    David Casanova, Pere Alemany

    Read original paper ↗ ·
  5. Electronic Structure and Symmetry in Conjugated π‐Electron Systems

    Chemistry - A European Journal · 2011-12-08

    Pere Alemany, David Casanova, Chaim Dryzun

    Read original paper ↗ ·
  6. Continuous symmetry measures of irreducible representations: application to molecular orbitals

    Physical Chemistry Chemical Physics · 2012-01-01

    Pere Alemany, David Casanova, Santiago Álvarez

    Read original paper ↗ ·
  7. Analyzing the electronic structure of molecules using continuous symmetry measures

    International Journal of Quantum Chemistry · 2012-12-06

    Pere Alemany

    Read original paper ↗ ·
  8. Pseudosymmetry analysis of molecular orbitals

    Journal of Computational Chemistry · 2013-02-22

    David Casanova, Pere Alemany, Andrés Falceto, Abel Carreras, Santiago Álvarez

    Read original paper ↗ ·
  9. Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes

    Inorganic Chemistry · 2013-05-13

    Andrés Falceto, David Casanova, Pere Alemany, Santiago Álvarez

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  10. Effect of Temperature and Substitution on Cope Rearrangement: A Symmetry Perspective

    The Journal of Physical Chemistry A · 2013-11-18

    Inbal Tuvi‐Arad, Tamás Rozgonyi, András Stirling

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  11. Continuous Symmetry Measures: A New Tool in Quantum Chemistry

    Reviews in computational chemistry · 2017-04-03

    Pere Alemany, David Casanova, Santiago Álvarez, Chaim Dryzun, David Avnir

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  12. Effects of Temperature on the Shape and Symmetry of Molecules and Solids

    Chemistry - A European Journal · 2018-07-19

    Abel Carreras, Efrem Bernuz, Xavier Marugan, Miquel Llunell, Pere Alemany

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  13. Etude des propriétés de commutation de composés en série indolino-oxazolidine par spectroscopie RMN et calculs DFT

    Unknown journal · 2018-09-28

    Clément Guerrin

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  14. Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis

    Tetrahedron · 2019-02-07

    Andrew F. Zahrt, Scott E. Denmark

    Read original paper ↗ ·
  15. Mechanistic Studies on the Photochemical Formation and Cleavage of Oxetanes Derived from Pyrimidine Bases

    Unknown journal · 2021-03-05

    Alejandro Blasco-Brusola

    Read original paper ↗ ·
  16. Time‐Dependent Extension of Grimme's Continuous Chirality Measure for Electronic Chirality Flips in Femto‐ and Attosecond Time Domains

    ChemPhysChem · 2024-06-06

    Yanrong Guo, Dietrich Haase, Jörn Manz, Huihui Wang, Huihui Wang, Yonggang Yang, Yonggang Yang

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  17. Evaluation of Point Group Symmetry in Lanthanide(III) Complexes: A New Implementation of a Continuous Symmetry Operation Measure with Autonomous Assignment of the Principal Axis

    The Journal of Physical Chemistry A · 2024-06-27

    Villads R. M. Nielsen, Boris Le Guennic, Thomas Just Sørensen

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  18. Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations

    The Journal of Chemical Physics · 2025-03-11

    Zihui Song, Jonathan S. Bersson, Lee M. Thompson

    Read original paper ↗ ·
  19. A unified intracellular pH landscape with SITE-pHorin: a quantum-entanglement-enhanced pH probe

    Science China Life Sciences · 2025-09-12

    Shuang Li, Xiao-Yan Meng, Su Zhang, Ying-Jie Zhang, Run‐Zhou Yang, Dian‐Dian Wang, Yang Yang, Peipei Liu, Jian‐Sheng Kang

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  20. Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software

    Nature Communications · 2025-11-21

    Villads R. M. Nielsen, Thomas Just Sørensen

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