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RESEARCH PAPER · Reviews in computational chemistry · 2017

Continuous Symmetry Measures: A New Tool in Quantum Chemistry

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

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Continuous Symmetry Measures: A New Tool in Quantum ChemistryOriginalDdpd as Expanded Terpyridine: Dramatic Effects of Symmetry and Electronic Properties in First Row Transition Metal Complexes54Twisted and Bent Out of Shape: Symmetry and Chirality Analysis of Substituted Ferrocenes12Can Single-Atom Catalysis Be an Industrially Viable Technology?1Look Better: Single Atoms in Chemistry and Single Atoms in Physics0Synthesis, Resolution and Chiroptical Properties of Chiral Coordination Complexes0Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer–Pople Puckering Coordinates14The near-symmetry of protein oligomers: NMR-derived structures12Head to Tail Distortion Wave Characterizes the Enantiomerization of Helicenes7Lanthanide nitrato complexes bridged by the bis-tridentate ligand 2,3,5,6-tetra(2-pyridyl)pyrazine: Syntheses, crystal structures, Hirshfeld surface analyses, luminescence properties, DFT calculations, and magnetic behavior27Amino acid hydrogen oxalate quasiracemates – hydrocarbon side chains3Amino acid hydrogen oxalate quasiracemates – sulfur containing side chains2Field-induced single ion magnet behaviour of discrete and one-dimensional complexes containing [bis(1-methylimidazol-2-yl)ketone]-cobalt( ii ) building units7Molecular Dynamics Investigation of the Influence of Voids on the Impact Mechanical Behavior of NiTi Shape-Memory Alloy15Synthesis, Crystal Structure, and Luminescence of Cadmium(II) and Silver(I) Coordination Polymers Based on 1,3-Bis(1,2,4-triazol-1-yl)adamantane14The determination of point groups from imprecise molecular geometries4Orientation-dependent shock compression behavior of non-porous/porous NiTi shape memory alloy: An atomic scale study12Bulky ligands protect molecular ruby from oxygen quenching27Delicate, a study of the structural changes in ten-coordinated La( iii ), Ce( iii ), Pr( iii ), Nd( iii ), Sm( iii ) and Eu( iii ) sulfates9Invisible strings. The first single crystal of the cTSAP form of [Eu(DOTA)(H 2 O)] − has an electronic structure similar to one of the reported cSAP forms6Magnetic interactions controlled by light in the family of Fe( ii )–M( iv ) (M = Mo, W, Nb) hybrid organic–inorganic frameworks9Panchromatic Absorption and Oxidation of an Iron(II) Spin Crossover Complex23Insights into the Spin Dynamics of Mononuclear Cerium(III) Single-Molecule Magnets27Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry16Entropy as a Geometrical Source of Information in Biological Organizations3Variable Dimensionality of Europium(III) and Terbium(III) Coordination Compounds with a Flexible Hexacarboxylate Ligand8SYNTHESIS, CRYSTAL STRUCTURE, AND LUMINESCENCE OF THE ONE-DIMENSIONAL LANTHANUM(III) COORDINATION POLYMER WITH 2,6-BIS (3,5-DICARBOXYPHENOXY)PYRIDINE5A tetracobalt( ii ) cluster with a two vertex truncated dicubane topology endogenously supported by carboxylate-based (2-pyridyl)methylamine ligands: magneto-structural and DFT studies2Optical spectroscopy as a tool for studying the solution chemistry of neodymium( iii )40The SARS-CoV-2 spike protein structure: a symmetry tale on distortion trail3Magnetic properties and pH-controlled reversible interconversion of µ-oxido into µ-hydroxido in oxo-carboxylato bridged iron(III) dimers: Theoretical and experimental insights2Ultra-low limit of luminescent detection of gossypol by terbium(III)-based metal-organic framework61Slow Magnetic Relaxation and Luminescence Properties in Tetra β-Diketonate Lanthanide(III) Complexes6Photoluminescent Lanthanide(III) Coordination Polymers with Bis(1,2,4-Triazol-1-yl)Methane Linker15Continuous symmetry and chirality measures: approximate algorithms for large molecular structures12Enhancing c-Si Solar Cell Efficiency in the UV Region: Photophysical Insights into the Use of Eu3+ Complexes for Down-Shifting Layer Applications10Energy exchange between Nd 3+ and Er 3+ centers within molecular complexes7Slow magnetic relaxation and luminescence properties in β-diketonate lanthanide( iii ) complexes. Preparation of Eu( iii ) and Yb( iii ) OLED devices30Circularly polarized luminescence and coordination geometries in mononuclear lanthanide(III) complexes36Benzoyl Valine Quasiracemates: Pairing CF3 Quasienantiomers with H to t-Butyl2Structural regulation strategy for Dy-MOFs based on [Qn+][Dy(β-diketonate)4-]n (Qn+ = Et3NH+, Et4N+, R-H2MPPA2+)0Evaluation of Point Group Symmetry in Lanthanide(III) Complexes: A New Implementation of a Continuous Symmetry Operation Measure with Autonomous Assignment of the Principal Axis20Experimental and Theoretical Elucidation of the Luminescence Quenching Mechanism in Highly Efficient Hg 2+ and Sulfadiazine Sensing by Ln‐MOF67Experimental and Theoretical Elucidation of the Luminescence Quenching Mechanism in Highly Efficient Hg2+ and Sulfadiazine Sensing by Ln‐MOF7Syntheses, crystal structures, luminescence properties and Hirshfeld surface analyses of two mononuclear 2,2′:6′,2′’-terpyridine lanthanide complexes with different β-diketones15Syntheses, Crystal Structures, and Luminescence of Hexafluoroacetylacetone Dinuclear Lanthanide Complexes Bridged by “Back-to-Back” Bisterpyridine10Advanced spectroscopic studies of (PPh 4 ) 2 [Co(N 3 ) 4 ], a field-induced single-ion magnet2Aryl-crowding in carborane cages: aromatic characteristics of spherical aromatic units crowned with aromatic rings1Excitation energy funnelling in NIR-emissive [YbPrYb] heterometallic complexes1A hexafluoroacetylacetonate–neodymium(III) complex with solvated pyridazine linked by hydrogen bonds1Fluorinated β-diketonate lanthanide emitters containing pyrazine: Syntheses, crystal structures, Hirshfeld surface analyses, and luminescence properties1The impact of pyrazine derivatives on the structure and luminescence of Zn(II)/Cd(II) tri-tert-butoxysilanethiolate complexes. A combined spectroscopic and computational study1Determining molecular structure, coordination geometry, and molecular symmetry using a continuous symmetry operation measure software4Sensitized near-infrared emission of [Ln(hfac) 4 ] − [Ln( iii ) = Nd, Yb, Er] via ruthenium counterions of 2,3,5,6-tetrakis-(2-pyridyl)pyrazine0Solid-state spin dynamics of a molecular qubit of Ce 3+0Evidence for an Electronically Driven Charge Density Wave in a 1D Metallic MOF2Hydrogen Atom Transfer Barriers by High-Valent Iron(IV)–Oxo Complexes: A DFT and Multireference Ab Initio Study0Zinc(II) Silanethiolates With Piperazine‐Based Ligands: Structural Diversity and Catalytic Activity in Allyl Alcohol Oligomerization0Maximizing the Magnetic Anisotropy of Dy Complexes by Fine-Tuning Organic Ligands: A Systematic Multireference High-Throughput Exploration of over 25k Molecules0

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  1. Ddpd as Expanded Terpyridine: Dramatic Effects of Symmetry and Electronic Properties in First Row Transition Metal Complexes

    Inorganics · 2018-08-27

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

    Organometallics · 2018-09-20

    A.W. Kaspi, Inbal Tuvi‐Arad

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  3. Can Single-Atom Catalysis Be an Industrially Viable Technology?

    Elsevier eBooks · 2019-01-01

    Mario Pagliaro

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  4. Look Better: Single Atoms in Chemistry and Single Atoms in Physics

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  5. Synthesis, Resolution and Chiroptical Properties of Chiral Coordination Complexes

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    Ángela Valentín‐Pérez

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  6. Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer–Pople Puckering Coordinates

    Journal of Chemical Theory and Computation · 2020-03-25

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  7. The near-symmetry of protein oligomers: NMR-derived structures

    Scientific Reports · 2020-05-20

    Maayan Bonjack, David Avnir

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  8. Head to Tail Distortion Wave Characterizes the Enantiomerization of Helicenes

    The Journal of Organic Chemistry · 2020-11-19

    A.W. Kaspi, Jorge Barroso, Gabriel Merino, David Avnir, Ignacio L. Garzón, Inbal Tuvi‐Arad

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  9. Lanthanide nitrato complexes bridged by the bis-tridentate ligand 2,3,5,6-tetra(2-pyridyl)pyrazine: Syntheses, crystal structures, Hirshfeld surface analyses, luminescence properties, DFT calculations, and magnetic behavior

    Journal of Luminescence · 2020-12-16

    Li Cai, Sheng-Mei Zhang, Yan Li, Kai Wang, Xueming Li, Gilles Muller, Fu‐Pei Liang, Yatao Hu, Guixia Wang

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  10. Amino acid hydrogen oxalate quasiracemates – hydrocarbon side chains

    CrystEngComm · 2021-01-01

    Russell G. Wells, Katriel D. Sahlstrom, Franklin I. Ekelem, Kraig A. Wheeler

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  11. Amino acid hydrogen oxalate quasiracemates – sulfur containing side chains

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    Russell G. Wells, Katriel D. Sahlstrom, Kraig A. Wheeler

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  12. Field-induced single ion magnet behaviour of discrete and one-dimensional complexes containing [bis(1-methylimidazol-2-yl)ketone]-cobalt( ii ) building units

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    Juan‐Ramón Jiménez, Buqing Xu, Hasnaa El Said, Yanling Li, Jürgen von Bardeleben, Lise‐Marie Chamoreau, Rodrigue Lescouëzec, Sergiu G. Shova, Diana Visinescu, Maria‐Gabriela Alexandru, Joan Cano, Miguel Julve

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  13. Molecular Dynamics Investigation of the Influence of Voids on the Impact Mechanical Behavior of NiTi Shape-Memory Alloy

    Materials · 2021-07-18

    Zhenwei Wu, Xiang Chen, Tao Fu, Hengwei Zheng, Yang Zhao

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  14. Synthesis, Crystal Structure, and Luminescence of Cadmium(II) and Silver(I) Coordination Polymers Based on 1,3-Bis(1,2,4-triazol-1-yl)adamantane

    Molecules · 2021-09-05

    Roman D. Marchenko, Taisiya Sergeevna Sukhikh, Alexey A. Ryadun, Аndrei S. Potapov

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  15. The determination of point groups from imprecise molecular geometries

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  16. Orientation-dependent shock compression behavior of non-porous/porous NiTi shape memory alloy: An atomic scale study

    Materials Today Communications · 2021-12-28

    Xiang Chen, Zhenwei Wu, Xiao Tang, Hanjie Hu, Sheng Fu Lu, Huanping Zheng

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  17. Bulky ligands protect molecular ruby from oxygen quenching

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    Laura Stein, Cui Wang, Christoph Förster, Ute Resch‐Genger, Katja Heinze

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  18. Delicate, a study of the structural changes in ten-coordinated La( iii ), Ce( iii ), Pr( iii ), Nd( iii ), Sm( iii ) and Eu( iii ) sulfates

    Dalton Transactions · 2022-01-01

    Maria Storm Thomsen, Thomas Just Sørensen

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  19. Invisible strings. The first single crystal of the cTSAP form of [Eu(DOTA)(H 2 O)] − has an electronic structure similar to one of the reported cSAP forms

    Dalton Transactions · 2022-01-01

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  20. Magnetic interactions controlled by light in the family of Fe( ii )–M( iv ) (M = Mo, W, Nb) hybrid organic–inorganic frameworks

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    Michał Magott, Magdalena Ceglarska, Michał Rams, Barbara Sieklucka, Dawid Pinkowicz

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  21. Panchromatic Absorption and Oxidation of an Iron(II) Spin Crossover Complex

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  22. Insights into the Spin Dynamics of Mononuclear Cerium(III) Single-Molecule Magnets

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  23. Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry

    Chemistry - A European Journal · 2022-07-21

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  24. Entropy as a Geometrical Source of Information in Biological Organizations

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  25. Variable Dimensionality of Europium(III) and Terbium(III) Coordination Compounds with a Flexible Hexacarboxylate Ligand

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  26. SYNTHESIS, CRYSTAL STRUCTURE, AND LUMINESCENCE OF THE ONE-DIMENSIONAL LANTHANUM(III) COORDINATION POLYMER WITH 2,6-BIS (3,5-DICARBOXYPHENOXY)PYRIDINE

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  27. A tetracobalt( ii ) cluster with a two vertex truncated dicubane topology endogenously supported by carboxylate-based (2-pyridyl)methylamine ligands: magneto-structural and DFT studies

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  28. Optical spectroscopy as a tool for studying the solution chemistry of neodymium( iii )

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  29. The SARS-CoV-2 spike protein structure: a symmetry tale on distortion trail

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  30. Magnetic properties and pH-controlled reversible interconversion of µ-oxido into µ-hydroxido in oxo-carboxylato bridged iron(III) dimers: Theoretical and experimental insights

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  31. Ultra-low limit of luminescent detection of gossypol by terbium(III)-based metal-organic framework

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  32. Slow Magnetic Relaxation and Luminescence Properties in Tetra β-Diketonate Lanthanide(III) Complexes

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  33. Photoluminescent Lanthanide(III) Coordination Polymers with Bis(1,2,4-Triazol-1-yl)Methane Linker

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  34. Continuous symmetry and chirality measures: approximate algorithms for large molecular structures

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  35. Enhancing c-Si Solar Cell Efficiency in the UV Region: Photophysical Insights into the Use of Eu3+ Complexes for Down-Shifting Layer Applications

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  36. Energy exchange between Nd 3+ and Er 3+ centers within molecular complexes

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  37. Slow magnetic relaxation and luminescence properties in β-diketonate lanthanide( iii ) complexes. Preparation of Eu( iii ) and Yb( iii ) OLED devices

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  38. Circularly polarized luminescence and coordination geometries in mononuclear lanthanide(III) complexes

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  39. Benzoyl Valine Quasiracemates: Pairing CF3 Quasienantiomers with H to t-Butyl

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  40. Structural regulation strategy for Dy-MOFs based on [Qn+][Dy(β-diketonate)4-]n (Qn+ = Et3NH+, Et4N+, R-H2MPPA2+)

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  41. 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

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  42. Experimental and Theoretical Elucidation of the Luminescence Quenching Mechanism in Highly Efficient Hg 2+ and Sulfadiazine Sensing by Ln‐MOF

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  43. Experimental and Theoretical Elucidation of the Luminescence Quenching Mechanism in Highly Efficient Hg2+ and Sulfadiazine Sensing by Ln‐MOF

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  44. Syntheses, crystal structures, luminescence properties and Hirshfeld surface analyses of two mononuclear 2,2′:6′,2′’-terpyridine lanthanide complexes with different β-diketones

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  45. Syntheses, Crystal Structures, and Luminescence of Hexafluoroacetylacetone Dinuclear Lanthanide Complexes Bridged by “Back-to-Back” Bisterpyridine

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  46. Advanced spectroscopic studies of (PPh 4 ) 2 [Co(N 3 ) 4 ], a field-induced single-ion magnet

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  47. Aryl-crowding in carborane cages: aromatic characteristics of spherical aromatic units crowned with aromatic rings

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  48. Excitation energy funnelling in NIR-emissive [YbPrYb] heterometallic complexes

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  49. A hexafluoroacetylacetonate–neodymium(III) complex with solvated pyridazine linked by hydrogen bonds

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  50. Fluorinated β-diketonate lanthanide emitters containing pyrazine: Syntheses, crystal structures, Hirshfeld surface analyses, and luminescence properties

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