All Stories

  1. Linearly Expanded Azulenes in the S0, T1, and Qu1 States: A Unified View of Electronic Structure and Aromaticity

    Article • August 2026, American Chemical Society (ACS)

    Renana Poranne

  2. Cationic Sulfonium‐Based Tripodal Ligand and Its Rh(I) Complexes

    Article • Chemistry - A European Journal, April 2026, Wiley

    Renana Poranne

  3. Iron Catalyzed Aryl–Aryl Kumada Cross‐Coupling: A Mechanistic and Computational Investigation

    Article • Angewandte Chemie, March 2026, Wiley

    Renana Poranne

  4. Iron Catalyzed Aryl–Aryl Kumada Cross‐Coupling: A Mechanistic and Computational Investigation

    Article • Angewandte Chemie, March 2026, Wiley

    Renana Poranne

  5. Defying Antiaromaticity - The Curious Case of Pentalenopentalenes

    Article • March 2026, American Chemical Society (ACS)

    Renana Poranne

  6. Three wrongs make a right: a computational investigation of [4 n ]–[4 n ]–[4 n ] fused π-systems

    Article • Chemical Science, January 2026, Royal Society of Chemistry

    Renana Poranne

  7. Defying antiaromaticity – the curious case of pentalenopentalenes

    Article • Chemical Science, January 2026, Royal Society of Chemistry

    Renana Poranne

  8. Three Wrongs Can Make a Right: Concealing Antiaromaticity in π-Expanded [4n]–[4n]–[4n] Frameworks

    Article • October 2025, American Chemical Society (ACS)

    Renana Poranne

  9. Toward Iron‐Catalyzed Alkene Metathesis: Mapping the Reactivity and Deactivation Pathways of an Iron Metallacyclobutane

    Article • Angewandte Chemie, September 2025, Wiley

    Renana Poranne

  10. Toward Iron‐Catalyzed Alkene Metathesis: Mapping the Reactivity and Deactivation Pathways of an Iron Metallacyclobutane

    Article • Angewandte Chemie, September 2025, Wiley

    Renana Poranne

  11. From Rings to Properties: Understanding the Effect of Annelation on Pyrene

    Article • The Journal of Organic Chemistry, August 2025, American Chemical Society (ACS)

    Renana Poranne

  12. Cationic Sulfonium-based Tripodal Ligand and its Rh(I) Complexes

    Article • August 2025, American Chemical Society (ACS)

    Renana Poranne

  13. From Rings to Properties: Understanding the Effect of Annelation on Pyrene

    Article • June 2025, American Chemical Society (ACS)

    Renana Poranne

  14. COMPAS-4: A Data Set of (BN)1 Substituted Cata-Condensed Polybenzenoid Hydrocarbons─Data Analysis and Feature Engineering

    Article • Journal of Chemical Information and Modeling, May 2025, American Chemical Society (ACS)

    Renana Poranne

  15. Metallaaromaticity Reimagined: Metallaaromatic Cobalt Macrocycles Through Metal-Ligand Coordination Chemistry

    Article • April 2025, American Chemical Society (ACS)

    Renana Poranne

  16. How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Renana Poranne

  17. Polybenzenoid Hydrocarbons in the S1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity

    Article • Journal of Physical Organic Chemistry, March 2025, Wiley

    Renana Poranne

  18. COMPAS-4: a Dataset of (BN)- Substituted Cata-Condensed Polybenzenoid Hydrocarbons – Data Analysis and Feature Engineering

    Article • March 2025, American Chemical Society (ACS)

    Renana Poranne

  19. Polybenzenoid Hydrocarbons in the S1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)Aromaticity

    Article • January 2025, American Chemical Society (ACS)

    Renana Poranne

  20. Stabilizing Contorted Doubly‐Reduced Tetraphenylene with Heavy Alkali Metal Complexation: Crystallographic and Theoretical Evidence

    Article • Chemistry - An Asian Journal, January 2025, Wiley

    Renana Poranne

  21. How Local is `Local'? Deep Learning Reveals Locality of the Induced Magnetic Field of Polycyclic Aromatic Hydrocarbons

    Article • January 2025, American Chemical Society (ACS)

    Renana Poranne

  22. Accelerated diradical character assessment in large datasets of polybenzenoid hydrocarbons using xTB fractional occupation

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Renana Poranne

  23. Effects of benzoheterocyclic annelation on the s-indacene core: a computational analysis

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Renana Poranne

  24. Photoexcited and ground-state diradical(oid) character in a triquino[3]radialene

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Renana Poranne

  25. Aromaticity switching by quantum tunnelling

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Renana Poranne

  26. Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

    Article • November 2024, American Chemical Society (ACS)

    Renana Poranne

  27. Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

    Article • October 2024, American Chemical Society (ACS)

    Renana Poranne

  28. N2 Dissociation vs Reversible 1,2-Methyl Migration in PCNHCP Cobalt(I) Complexes in the Stereoselective Isomerization (E/Z) of Allyl Ethers

    Article • JACS Au, September 2024, American Chemical Society (ACS)

    Renana Poranne

  29. Front Cover: What a Difference an Electron Makes: Structural Response of Saddle‐Shaped Tetraphenylene to One and Two Electron Uptake (ChemistryEurope 5/2024)

    Article • ChemistryEurope, September 2024, Wiley

    Renana Poranne

  30. What a Difference an Electron Makes: Structural Response of Saddle‐Shaped Tetraphenylene to One and Two Electron Uptake

    Article • ChemistryEurope, September 2024, Wiley

    Renana Poranne

  31. Hetero-polycyclic aromatic systems: A data-driven investigation of structure–property relationships

    Article • Beilstein Journal of Organic Chemistry, July 2024, Beilstein Institut

    Renana Poranne

  32. Hetero-Polycyclic Aromatic Systems: A Data-Driven Investigation of Structure-Property Relationships

    Article • May 2024, American Chemical Society (ACS)

    Renana Poranne

  33. COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

    Article • February 2024, American Chemical Society (ACS)

    Renana Poranne

  34. Modulating Paratropicity in Heteroarene-Fused Expanded Pentalenes

    Article • Organic Letters, February 2024, American Chemical Society (ACS)

    Renana Poranne

  35. COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems

    Article • Scientific Data, January 2024, Springer Science + Business Media

    Renana Poranne

  36. COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Renana Poranne

  37. One vs. Two Electrons: Structural Surprises in Tetraphenylene

    Article • ChemViews, January 2024, Wiley

    Renana Poranne

  38. Light-Triggered Enhancement of Fluorescence Efficiency in Organic Cages

    Article • The Journal of Physical Chemistry Letters, December 2023, American Chemical Society (ACS)

    Renana Poranne

  39. Guided diffusion for inverse molecular design

    Article • Nature Computational Science, October 2023, Springer Science + Business Media

    Renana Poranne

  40. The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 2: cata-condensed Hetero-Polycyclic Aromatic Systems

    Article • July 2023, American Chemical Society (ACS)

    Renana Poranne

  41. A Crowning Achievement: The First Solution‐Phase Synthesis of Circumcoronenes

    Article • Angewandte Chemie, June 2023, Wiley

    Renana Poranne

  42. A Crowning Achievement: The First Solution‐Phase Synthesis of Circumcoronenes

    Article • Angewandte Chemie, June 2023, Wiley

    Renana Poranne

  43. Guided Diffusion for Inverse Molecular Design

    Article • April 2023, American Chemical Society (ACS)

    Renana Poranne

  44. Interplay of Charge and Aromaticity Upon Chemical Reduction of p-Quinquephenyl with Alkali Metals

    Article • Organometallics, February 2023, American Chemical Society (ACS)

    Renana Poranne

  45. Interpretable Deep-Learning Unveils Structure–Property Relationships in Polybenzenoid Hydrocarbons

    Article • The Journal of Organic Chemistry, January 2023, American Chemical Society (ACS)

    Renana Poranne

  46. Repercussions of multi-electron uptake by a twistacene: a reduction-induced double dehydrogenative annulation

    Article • Organic Chemistry Frontiers, January 2023, Royal Society of Chemistry

    Renana Poranne

  47. Text‐based representations with interpretable machine learning reveal structure–property relationships of polybenzenoid hydrocarbons

    Article • Journal of Physical Organic Chemistry, November 2022, Wiley

    Renana Poranne

  48. The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-Condensed Polybenzenoid Hydrocarbons

    Article • Journal of Chemical Information and Modeling, July 2022, American Chemical Society (ACS)

    Renana Poranne

  49. Localized Antiaromaticity Hotspot Drives Reductive Dehydrogenative Cyclizations in Bis- and Mono-Helicenes

    Article • Journal of the American Chemical Society, June 2022, American Chemical Society (ACS)

    Renana Poranne

  50. Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

    Article • May 2022, American Chemical Society (ACS)

    Renana Poranne

  51. Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

    Article • May 2022, American Chemical Society (ACS)

    Renana Poranne

  52. The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-condensed Polybenzenoid Hydrocarbons

    Article • April 2022, American Chemical Society (ACS)

    Renana Poranne

  53. Simple and efficient visualization of aromaticity: bond currents calculated from NICS values

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Renana Poranne

  54. Extensive Redox Non-Innocence in Iron Bipyridine-Diimine Complexes: a Combined Spectroscopic and Computational Study

    Article • Inorganic Chemistry, November 2021, American Chemical Society (ACS)

    Renana Poranne

  55. Tuning Magnetic Interactions Between Triphenylene Radicals by Variation of Crystal Packing in Structures with Alkali Metal Counterions

    Article • Inorganic Chemistry, September 2021, American Chemical Society (ACS)

    Renana Poranne

  56. Cover Feature: Prediction of Spin Density, Baird‐Antiaromaticity, and Singlet–Triplet Energy Gap in Triplet‐State Polybenzenoid Systems from Simple Structural Motifs (Chem. Eur. J. 23/2021)

    Article • Chemistry - A European Journal, February 2021, Wiley

    Renana Poranne

  57. Prediction of Spin Density, Baird‐Antiaromaticity, and Singlet–Triplet Energy Gap in Triplet‐State Polybenzenoid Systems from Simple Structural Motifs

    Article • Chemistry - A European Journal, February 2021, Wiley

    Renana Poranne

  58. Predicting bond-currents in polybenzenoid hydrocarbons with an additivity scheme

    Article • The Journal of Chemical Physics, January 2021, American Institute of Physics

    Renana Poranne

  59. Peptide–Metal Frameworks with Metal Strings Guided by Dispersion Interactions

    Article • Journal of the American Chemical Society, January 2021, American Chemical Society (ACS)

    Renana Poranne

  60. Predi-XY: a python program for automated generation of NICS-XY-scans based on an additivity scheme

    Article • Electronic Structure, January 2021, Institute of Physics Publishing

    Renana Poranne

  61. Predi-XY: A Python Program for Automated Generation of NICS-XY-Scans Based on an Additivity Scheme

    Article • September 2020, American Chemical Society (ACS)

    Renana Poranne

  62. Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional 19F Solid-State NMR Spectroscopy

    Article • Journal of the American Chemical Society, January 2020, American Chemical Society (ACS)

    Renana Poranne

  63. Flat corannulene: when a transition state becomes a stable molecule

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Renana Poranne

  64. Ring-fused cyclobutanesviacycloisomerization of alkylidenecyclopropane acylsilanes

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Renana Poranne

  65. Negative Charge as a Lens for Concentrating Antiaromaticity: Using a Pentagonal “Defect” and Helicene Strain for Cyclizations

    Article • Angewandte Chemie, December 2019, Wiley

    Renana Poranne

  66. An Additivity Scheme for Aromaticity: The Heteroatom Case

    Article • ChemPhysChem, May 2019, Wiley

    Renana Poranne

  67. Mechanistic Studies on the Nickel-Catalyzed Cyclopropanation with Lithiomethyltrimethylammonium Triflate

    Article • Organometallics, May 2019, American Chemical Society (ACS)

    Renana Poranne

  68. Light-Responsive Pyrazine-Based Systems: Probing Aromatic Diarylethene Photocyclization

    Article • The Journal of Physical Chemistry C, August 2018, American Chemical Society (ACS)

    Renana Poranne

  69. Piecing it Together: An Additivity Scheme for Aromaticity using NICS-XY Scans

    Article • Chemistry - A European Journal, February 2018, Wiley

    Renana Poranne

  70. The predictive power of aromaticity: quantitative correlation between aromaticity and ionization potentials and HOMO–LUMO gaps in oligomers of benzene, pyrrole, furan, and thiophene

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Renana Poranne

  71. Response to “Covalent Bonding and Charge Shift Bonds: Comment on ‘The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds’”

    Article • Chemistry - A European Journal, December 2017, Wiley

    Renana Poranne

  72. Trends in Metallophilic Bonding in Pd–Zn and Pd–Cu Complexes

    Article • Organometallics, December 2017, American Chemical Society (ACS)

    Renana Poranne

  73. The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds

    Article • Chemistry - A European Journal, March 2017, Wiley

    Renana Poranne

  74. Magnetic criteria of aromaticity

    Article • Chemical Society Reviews, January 2015, Royal Society of Chemistry

    Renana Poranne

  75. Tetraazaacenes Containing Four-Membered Rings in Different Oxidation States. Are They Aromatic? A Computational Study

    Article • The Journal of Organic Chemistry, November 2014, American Chemical Society (ACS)

    Renana Poranne

  76. The NICS-XY-Scan: Identification of Local and Global Ring Currents in Multi-Ring Systems

    Article • Chemistry - A European Journal, March 2014, Wiley

    Renana Poranne

  77. Concurrence between Current Density, Nucleus-Independent Chemical Shifts, and Aromatic Stabilization Energy: The Case of Isomeric [4]- and [5]Phenylenes

    Article • The Journal of Organic Chemistry, July 2013, American Chemical Society (ACS)

    Renana Poranne

  78. An MO-Based Identification of Charge-Shift Bonds

    Article • ChemPhysChem, June 2012, Wiley

    Renana Poranne

  79. Evidence for Fully Conjugated Double-Stranded Cycles

    Article • Chemistry - A European Journal, September 2011, Wiley

    Renana Poranne

  80. Corannulene Ethers via Ullmann Condensation

    Article • Organic Letters, October 2009, American Chemical Society (ACS)

    Ehud Keinan, Renana Poranne