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RESEARCH PAPER · Journal of Computational Chemistry · 2008

Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

Mark B. Pinsky, Chaim Dryzun, David Casanova, Pere Alemany, David Avnir

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Analytical methods for calculating Continuous Symmetry Measures and the Chirality MeasureOriginalGeneralization of the continuous symmetry measure: the symmetry of vectors, matrices, operators and functions43A web site for calculating the degree of chirality44Determining symmetry changes during a chemical reaction: the case of diazene isomerization20Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function20Symmetry measures of the electron density23Continuous symmetry and shape measures0Continuous Symmetry Measures of Density Maps8Enantiocontrolled solid-state photodimerizations via a chiral sulfonamidecinnamic acid16Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks41Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries14Chirality Measures for Vectors, Matrices, Operators and Functions30Crystallization of a Racemate Affords a P21 Chiral Crystal Structure: Asymmetric Unit of Two Opposite Handed Molecules Simulates Achiral P21/n Packing via Pseudosymmetry13Continuous Symmetry of C60 Fullerene and Its Derivatives30A Continuous Symmetry Analysis of Chemical Bonding10Quantifying Asymmetry in Concerted Reactions: Solvents Effect on a Diels–Alder Cycloaddition16Quantitative symmetry and chirality—A fast computational algorithm for large structures: Proteins, macromolecules, nanotubes, and unit cells34Revisiting the foundations of symmetry operation measures for electronic wavefunctions6Electronic, structural, and optical properties of host materials for inorganic phosphors30Electronic Structure and Symmetry in Conjugated π‐Electron Systems6Continuous symmetry measures of irreducible representations: application to molecular orbitals12Symmetry‐Enthalpy Correlations in Diels–Alder Reactions21Continuous symmetry analyses: Cnv and Dn measures of molecules, complexes, and proteins16Analyzing the electronic structure of molecules using continuous symmetry measures3Symmetrisation schemes for global optimisation of atomic clusters78Pseudosymmetry analysis of molecular orbitals8Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes8Algorithms for computer detection of symmetry elements in molecular systems13Continuous symmetry measures for complex symmetry group16“Carbo-aromaticity” and novel carbo-aromatic compounds92Symmetry, inertness and chirality in theory of chiral systems1References0The Distortive Nature of Temperature – A Symmetry Analysis10Adsorption‐induced Symmetry Distortions in W@Au 12 Nanoclusters, Leading to Enhanced Hyperpolarizabilities12The gyrobifastigium, not an uncommon shape in chemistry12Continuous Symmetry Measures: A New Tool in Quantum Chemistry60The enigma of the near-symmetry of proteins: Domain swapping17Improved algorithms for symmetry analysis: structure preserving permutations34Chiral Ramachandran Plots I: Glycine16Analytical symmetry detection in protein assemblies. I. Cyclic symmetries25Effects of Temperature on the Shape and Symmetry of Molecules and Solids7Quantifying Asymmetry of Multimeric Proteins4Twisted and Bent Out of Shape: Symmetry and Chirality Analysis of Substituted Ferrocenes12Chiral Ramachandran Plots II: General Trends and Protein Chirality Spectra12Evaluating continuous chirality measure as a 3D descriptor in chemoinformatics applied to asymmetric catalysis30Quantitative Criteria of Chirality in Hierarchical Protein Structures11Autowave Self-Organization in the Folding of Proteins5Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis12Novel computational developments for protein structure analysis and prediction0Electronic, structural, and optical properties of Y2WO6, a host material for inorganic phosphors6AnAnaS: Software for Analytical Analysis of Symmetries in Protein Structures14The near-symmetry of protein oligomers: NMR-derived structures12Side chain flexibility and the symmetry of protein homodimers8Quantum Metrics for Continuous Shape Measures of Molecules0Binding Mode Multiplicity and Multiscale Chirality in the Supramolecular Assembly of DNA and a π‐Conjugated Polymer10Head to Tail Distortion Wave Characterizes the Enantiomerization of Helicenes7Amino acid hydrogen oxalate quasiracemates – hydrocarbon side chains3Amino acid hydrogen oxalate quasiracemates – sulfur containing side chains2Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy) 2 (NCS) 2 ] 4− , [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics20Tuning of magnetic properties of the 2D CN-bridged Ni II –Nb IV framework by incorporation of guest cations of alkali and alkaline earth metals5Structure motif-centric learning framework for inorganic crystalline systems.24Structure motif–centric learning framework for inorganic crystalline systems34Protein Helical Structures: Defining Handedness and Localization Features17A tris β-diketonate europium(III) complex based OLED fabricated by thermal evaporation method displaying efficient bright red emission84Quantum Metrics for Continuous Shape Measures of Molecules0Voronoi Entropy vs. Continuous Measure of Symmetry of the Penrose Tiling: Part I. Analysis of the Voronoi Diagrams12Modeling of Self-Assembled Peptide Nanotubes and Determination of Their Chirality Sign Based on Dipole Moment Calculations18Informational Measure of Symmetry vs. Voronoi Entropy and Continuous Measure of Entropy of the Penrose Tiling. Part II of the “Voronoi Entropy vs. Continuous Measure of Symmetry of the Penrose Tiling”9The determination of point groups from imprecise molecular geometries4Quantitative Assessment of Chirality of Protein Secondary Structures and Phenylalanine Peptide Nanotubes21Delicate, a study of the structural changes in ten-coordinated La( iii ), Ce( iii ), Pr( iii ), Nd( iii ), Sm( iii ) and Eu( iii ) sulfates9Shannon (Information) Measures of Symmetry for 1D and 2D Shapes and Patterns6Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions23From Chaos to Ordering: New Studies in the Shannon Entropy of 2D Patterns9Mixed chiral and achiral character in substituted ethane: A next generation QTAIM perspective9Chirality in the Solid State: Chiral Crystal Structures in Chiral and Achiral Space Groups125Chirality As a Symmetric Basis of Self-Organization of Biomacromolecules9Optical spectroscopy as a tool for studying the solution chemistry of neodymium( iii )40Substrate-dependent spin crossover in an Fe( ii ) scorpionate complex8The SARS-CoV-2 spike protein structure: a symmetry tale on distortion trail3Two new red-emitting ternary europium( iii ) complexes with high photoluminescence quantum yields and exceptional performance in OLED devices37Prediction of Kinetic Product Ratios: Investigation of a Dynamically Controlled Case11Voronoi Diagrams Generated by the Archimedes Spiral: Fibonacci Numbers, Chirality and Aesthetic Appeal10An Expedited Route to Optical and Electronic Properties at Finite Temperature via Unsupervised Learning23Synthesis, X-ray crystal structure and determination of non-covalent interactions through Hirshfeld surface analysis of a pure red emitting asymmetrical octacoordinated Sm(III) complex22Heat transport with a twist6Continuous symmetry and chirality measures: approximate algorithms for large molecular structures12Unveiling Stereo‐Electronic Effects in Homogeneous Catalysis Integrating Theory and Experiments: the Potential of Dimeric Iron(III) Salen Complexes in Methyl Levulinate Transesterification6Might molecular symmetry operations exist “partially”?4The Continuous Measure of Symmetry as a Dynamic Variable: A New Glance at the Three-Body Problem1Predictive models on potential energies of zeolite ZK-5 using bond weighted information entropy measures9Evaluation of Point Group Symmetry in Lanthanide(III) Complexes: A New Implementation of a Continuous Symmetry Operation Measure with Autonomous Assignment of the Principal Axis20CSM Software: Continuous Symmetry and Chirality Measures for Quantitative Structural Analysis24Structural chirality measurements and computation of handedness in periodic solids9Spin crossover in self-assembled monolayers : towards switchable molecular devices0Quantifying the Chirality of Vibrational Modes in Helical Molecular Chains10Efficient 0.4 μm–1.6 μm emission from muffin-shaped nine-coordinated ternary samarium( iii ) and erbium( iii ) complexes10Luminescent lanthanide complexes supported by ditopic Schiff-base/calix[4]arene macrocycles: synthesis, structure, and luminescence properties of [Ln 2 (H 2 L2)(H 2 O) 2 ] (Ln = La, Eu, Tb, Yb)11Synthesis, characterization of europium(III) and terbium(III) complexes containing lawsone ligand and their interaction with DNA, HSA, and topoisomerases3Chiral vibrational modes in small molecules6Quantification of chirality using continuous chirality measure (CCM): From molecules to crystals4Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software4Empirical Method for Assessing the Chirality of Objects in the Material World: From Molecular to Galactic Scales0A unifying geometric framework for computational representation of stereoisomers based on mixed product2Elucidating the impact of nodal and non-nodal chiral tagging on the chiroptical properties of naphthalimides0

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  1. Generalization of the continuous symmetry measure: the symmetry of vectors, matrices, operators and functions

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  2. A web site for calculating the degree of chirality

    Chirality · 2009-11-19

    Amir Zait, Mark B. Pinsky, Hadassah Elgavi, Chaim Dryzun, David Avnir

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  3. Determining symmetry changes during a chemical reaction: the case of diazene isomerization

    Journal of Mathematical Chemistry · 2009-12-12

    Inbal Tuvi‐Arad, David Avnir

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

    Physical Chemistry Chemical Physics · 2010-01-01

    David Casanova, Pere Alemany

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  5. Symmetry measures of the electron density

    Journal of Computational Chemistry · 2010-04-21

    David Casanova, Pere Alemany, Santiago Álvarez

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  6. Continuous symmetry and shape measures

    Unknown journal · 2010-06-01

    Guillem Perarnau, Julián Pfeifle, Jordi Saludes

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  7. Continuous Symmetry Measures of Density Maps

    The Journal of Physical Chemistry C · 2010-06-02

    Mark B. Pinsky, David K. Danovich, David Avnir

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  8. Enantiocontrolled solid-state photodimerizations via a chiral sulfonamidecinnamic acid

    CrystEngComm · 2010-11-09

    Kraig A. Wheeler, Joshua D. Wiseman, Rebecca C. Grove

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  9. Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

    Journal of Molecular Catalysis A Chemical · 2010-11-11

    Gloria A. E. Oxford, David Dubbeldam, Linda J. Broadbelt, Randall Q. Snurr

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  10. Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries

    Chemistry - A European Journal · 2010-12-07

    Jorge Echeverría, Abel Carreras, David Casanova, Pere Alemany, Santiago Álvarez

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

    ChemPhysChem · 2010-12-29

    Chaim Dryzun, David Avnir

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  12. Crystallization of a Racemate Affords a P21 Chiral Crystal Structure: Asymmetric Unit of Two Opposite Handed Molecules Simulates Achiral P21/n Packing via Pseudosymmetry

    Crystal Growth & Design · 2011-03-21

    Avital Steinberg, Itzhak Ergaz, Rubén Alfredo Toscano, Robert Glaser

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  13. Continuous Symmetry of C60 Fullerene and Its Derivatives

    The Journal of Physical Chemistry A · 2011-03-30

    Шека Елена Федоровна, B. S. Razbirin, D. K. Nelson

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  14. A Continuous Symmetry Analysis of Chemical Bonding

    Chemistry - A European Journal · 2011-04-18

    Chaim Dryzun, Pere Alemany, David Casanova, David Avnir

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  15. 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

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  16. Quantitative symmetry and chirality—A fast computational algorithm for large structures: Proteins, macromolecules, nanotubes, and unit cells

    Journal of Computational Chemistry · 2011-05-26

    Chaim Dryzun, Amir Zait, David Avnir

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  17. Revisiting the foundations of symmetry operation measures for electronic wavefunctions

    Chemical Physics Letters · 2011-07-22

    David Casanova, Pere Alemany

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  18. Electronic, structural, and optical properties of host materials for inorganic phosphors

    Journal of Alloys and Compounds · 2011-11-17

    Pere Alemany, Ibério de P. R. Moreira, Rodrigo Castillo, Jaime Llanos

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  19. Electronic Structure and Symmetry in Conjugated π‐Electron Systems

    Chemistry - A European Journal · 2011-12-08

    Pere Alemany, David Casanova, Chaim Dryzun

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  20. Continuous symmetry measures of irreducible representations: application to molecular orbitals

    Physical Chemistry Chemical Physics · 2012-01-01

    Pere Alemany, David Casanova, Santiago Álvarez

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  21. Symmetry‐Enthalpy Correlations in Diels–Alder Reactions

    Chemistry - A European Journal · 2012-07-10

    Inbal Tuvi‐Arad, David Avnir

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  22. Continuous symmetry analyses: Cnv and Dn measures of molecules, complexes, and proteins

    Journal of Computational Chemistry · 2012-08-29

    Mark B. Pinsky, Amir Zait, Maayan Bonjack, David Avnir

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  23. Analyzing the electronic structure of molecules using continuous symmetry measures

    International Journal of Quantum Chemistry · 2012-12-06

    Pere Alemany

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  24. Symmetrisation schemes for global optimisation of atomic clusters

    Physical Chemistry Chemical Physics · 2013-01-01

    Mark T. Oakley, Roy L. Johnston, David J. Wales

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  25. Pseudosymmetry analysis of molecular orbitals

    Journal of Computational Chemistry · 2013-02-22

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

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  26. 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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  27. Algorithms for computer detection of symmetry elements in molecular systems

    Journal of Computational Chemistry · 2013-11-25

    Otávio Beruski, Luciano N. Vidal

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  28. Continuous symmetry measures for complex symmetry group

    Journal of Computational Chemistry · 2014-02-06

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  29. “Carbo-aromaticity” and novel carbo-aromatic compounds

    Chemical Society Reviews · 2015-01-01

    Kévin Cocq, Christine Lepetit, Valérie Maraval, Rémi Chauvin

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  30. Symmetry, inertness and chirality in theory of chiral systems

    Foundations of Chemistry · 2015-04-30

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  31. References

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  32. The Distortive Nature of Temperature – A Symmetry Analysis

    Israel Journal of Chemistry · 2016-07-28

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  33. Adsorption‐induced Symmetry Distortions in W@Au 12 Nanoclusters, Leading to Enhanced Hyperpolarizabilities

    Israel Journal of Chemistry · 2016-10-20

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  34. The gyrobifastigium, not an uncommon shape in chemistry

    Coordination Chemistry Reviews · 2017-03-20

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

    Reviews in computational chemistry · 2017-04-03

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  36. The enigma of the near-symmetry of proteins: Domain swapping

    PLoS ONE · 2017-07-14

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  37. Improved algorithms for symmetry analysis: structure preserving permutations

    Journal of Mathematical Chemistry · 2017-08-16

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  38. Chiral Ramachandran Plots I: Glycine

    Biochemistry · 2017-09-05

    Yael Baruch-Shpigler, Huan Wang, Inbal Tuvi‐Arad, David Avnir

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  39. Analytical symmetry detection in protein assemblies. I. Cyclic symmetries

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

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  41. Quantifying Asymmetry of Multimeric Proteins

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  42. Twisted and Bent Out of Shape: Symmetry and Chirality Analysis of Substituted Ferrocenes

    Organometallics · 2018-09-20

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  43. Chiral Ramachandran Plots II: General Trends and Protein Chirality Spectra

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

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  45. Quantitative Criteria of Chirality in Hierarchical Protein Structures

    BIOPHYSICS · 2019-03-01

    A. E. Sidorova, Ekaterina V. Malyshko, A. R. Kotov, V. A. Tverdislov, Mikhail Nikolaevich Ustinin

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  46. Autowave Self-Organization in the Folding of Proteins

    Moscow University Physics Bulletin · 2019-05-01

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  47. Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis

    Journal of Cheminformatics · 2019-06-06

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  48. Novel computational developments for protein structure analysis and prediction

    Unknown journal · 2019-09-12

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  49. Electronic, structural, and optical properties of Y2WO6, a host material for inorganic phosphors

    Journal of Alloys and Compounds · 2019-11-14

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  50. AnAnaS: Software for Analytical Analysis of Symmetries in Protein Structures

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