Halogen-Tunable Mechanical Properties of the Photomechanical Molecular Crystals Based on Pyrrolo[2,3- b ]pyridineylpropenones https://doi.org/10.1021/acs.cgd.6c00965 #MolecularCrystals
September 24, 2026 at 12:46 PM
Halogen-Tunable Mechanical Properties of the Photomechanical Molecular Crystals Based on Pyrrolo[2,3- b ]pyridineylpropenones https://doi.org/10.1021/acs.cgd.6c00965 #MolecularCrystals
Room TemperatureStructures of Solvated Organic MoleculesEnabled by Liquid Cell Electron Diffraction https://doi.org/10.1021/acscentsci.6c00603 #MolecularCrystals
September 23, 2026 at 6:17 AM
Room TemperatureStructures of Solvated Organic MoleculesEnabled by Liquid Cell Electron Diffraction https://doi.org/10.1021/acscentsci.6c00603 #MolecularCrystals
Decoding Elastic, Plastic, and Elastic–Plastic Deformation in Aryl Benzoate Molecular Crystals via Substituent‐Driven Interaction Hierarchies https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.71257?af=R #MolecularCrystals
September 25, 2026 at 8:27 AM
Decoding Elastic, Plastic, and Elastic–Plastic Deformation in Aryl Benzoate Molecular Crystals via Substituent‐Driven Interaction Hierarchies https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.71257?af=R #MolecularCrystals
Molecular Crystals With Reversible Chromic Three‐State Crystal‐to‐Crystal Transformation via the Dynamic Motion of Negatively Curved π‐Frameworks https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.71261?af=R #MolecularCrystals
September 25, 2026 at 8:27 AM
Molecular Crystals With Reversible Chromic Three‐State Crystal‐to‐Crystal Transformation via the Dynamic Motion of Negatively Curved π‐Frameworks https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.71261?af=R #MolecularCrystals
We are in Bologna! Participating at the 2nd #BEST-CSP workshop. best-csp.eu/news/2nd-wor... #CompChem #MolecularCrystals
September 11, 2025 at 6:17 AM
We are in Bologna! Participating at the 2nd #BEST-CSP workshop. best-csp.eu/news/2nd-wor... #CompChem #MolecularCrystals
Crystallography of organic energetic materials: thermoelastic properties and equation of state https://doi.org/10.1107/s2052520626008322 #Polymorphism #MolecularCrystals
September 21, 2026 at 1:36 PM
Crystallography of organic energetic materials: thermoelastic properties and equation of state https://doi.org/10.1107/s2052520626008322 #Polymorphism #MolecularCrystals
Now in Lisbon, attending at the 3rd #BEST-CSP workshop bringing experiment and simulation together in #CrystalStructurePrediction for #MolecularCrystals #PhysChem #CompChem 3workshopbestcsp.campus.ciencias.ulisboa.pt
July 17, 2026 at 9:11 PM
Now in Lisbon, attending at the 3rd #BEST-CSP workshop bringing experiment and simulation together in #CrystalStructurePrediction for #MolecularCrystals #PhysChem #CompChem 3workshopbestcsp.campus.ciencias.ulisboa.pt
Larissa Lopes Cavalcante et al.: Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT ##IntermolecularInteractions##MolecularCrystals... ##IUCrhttps://journals.iucr.org/paper?S2052252525010486
Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT
The crystal structure and thermal expansion behaviour of diacetylene were determined via diffraction methods and supplemented by spectroscopic techniques. The similarities to the structure of acetylene and implications for Titan in situ exploration are discussed.
journals.iucr.org
December 23, 2025 at 1:01 AM
Larissa Lopes Cavalcante et al.: Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT ##IntermolecularInteractions##MolecularCrystals... ##IUCrhttps://journals.iucr.org/paper?S2052252525010486
The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures https://doi.org/10.1107/s2052252526006949 #MolecularCrystals
July 28, 2026 at 9:37 AM
The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures https://doi.org/10.1107/s2052252526006949 #MolecularCrystals
The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures https://doi.org/10.1107/s2052252526006949 #MolecularCrystals
July 27, 2026 at 2:16 PM
The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures https://doi.org/10.1107/s2052252526006949 #MolecularCrystals
Synergistic Ternary Doping Strategy Boosts the Performance of Monolayer‐Scale Molecular Crystals https://doi.org/10.1002/adma.75025 #MolecularCrystals
September 16, 2026 at 7:21 AM
Synergistic Ternary Doping Strategy Boosts the Performance of Monolayer‐Scale Molecular Crystals https://doi.org/10.1002/adma.75025 #MolecularCrystals
Synergistic Ternary Doping Strategy Boosts the Performance of Monolayer‐Scale Molecular Crystals https://advanced.onlinelibrary.wiley.com/doi/10.1002/adma.75025?af=R #MolecularCrystals
September 16, 2026 at 8:21 AM
Synergistic Ternary Doping Strategy Boosts the Performance of Monolayer‐Scale Molecular Crystals https://advanced.onlinelibrary.wiley.com/doi/10.1002/adma.75025?af=R #MolecularCrystals
Charge-NeutralN–H···Br as aHydrogen-Bond Family for the Construction of Hydrogen-Bonded OrganicFrameworks https://doi.org/10.1021/acs.inorgchem.6c04419 #MolecularCrystals
September 11, 2026 at 4:19 PM
Charge-NeutralN–H···Br as aHydrogen-Bond Family for the Construction of Hydrogen-Bonded OrganicFrameworks https://doi.org/10.1021/acs.inorgchem.6c04419 #MolecularCrystals
Ionic clusters as high-connectivity secondary building units for crystalline porous organic salts https://doi.org/10.1038/s41557-026-02248-w #MolecularCrystals
September 8, 2026 at 11:31 AM
Ionic clusters as high-connectivity secondary building units for crystalline porous organic salts https://doi.org/10.1038/s41557-026-02248-w #MolecularCrystals
Mechanically Coupled Supramolecular Scissors Govern Photomechanical and Elastic Responses in Molecular Crystals https://onlinelibrary.wiley.com/doi/10.1002/anie.2931090?af=R #MolecularCrystals
September 8, 2026 at 11:32 AM
Mechanically Coupled Supramolecular Scissors Govern Photomechanical and Elastic Responses in Molecular Crystals https://onlinelibrary.wiley.com/doi/10.1002/anie.2931090?af=R #MolecularCrystals
Ionic clusters as high-connectivity secondary building units for crystalline porous organic salts https://www.nature.com/articles/s41557-026-02248-w #MolecularCrystals
September 8, 2026 at 11:32 AM
Ionic clusters as high-connectivity secondary building units for crystalline porous organic salts https://www.nature.com/articles/s41557-026-02248-w #MolecularCrystals
Mechanically Coupled Supramolecular Scissors Govern Photomechanical and Elastic Responses in Molecular Crystals https://doi.org/10.1002/anie.2931090 #MolecularCrystals
September 7, 2026 at 11:23 AM
Mechanically Coupled Supramolecular Scissors Govern Photomechanical and Elastic Responses in Molecular Crystals https://doi.org/10.1002/anie.2931090 #MolecularCrystals
Quantum-ChemicallyInformed Representation Learningfor Molecular Crystal Property Prediction via Multimodal Graph NeuralNetworks https://doi.org/10.1021/acs.jcim.6c01012 #MolecularCrystals
September 4, 2026 at 6:17 PM
Quantum-ChemicallyInformed Representation Learningfor Molecular Crystal Property Prediction via Multimodal Graph NeuralNetworks https://doi.org/10.1021/acs.jcim.6c01012 #MolecularCrystals
Interaction Hierarchy and Polymorphic Structure–Property Dynamics in Luminescent Molecular Crystals https://onlinelibrary.wiley.com/doi/10.1002/anie.8807652?af=R #Polymorph #MolecularCrystals
September 1, 2026 at 9:20 AM
Interaction Hierarchy and Polymorphic Structure–Property Dynamics in Luminescent Molecular Crystals https://onlinelibrary.wiley.com/doi/10.1002/anie.8807652?af=R #Polymorph #MolecularCrystals
Cracking and Self‐Healing in a Molecular Crystal Driven by Topochemical Polymerization https://doi.org/10.1002/anie.2717326 #MolecularCrystals
August 30, 2026 at 6:36 PM
Cracking and Self‐Healing in a Molecular Crystal Driven by Topochemical Polymerization https://doi.org/10.1002/anie.2717326 #MolecularCrystals
Resolving ambiguity: an integrated approach to bending geometry identification in flexible organic crystals https://doi.org/10.1107/s1600576726006515 #MolecularCrystals
August 22, 2026 at 2:33 PM
Resolving ambiguity: an integrated approach to bending geometry identification in flexible organic crystals https://doi.org/10.1107/s1600576726006515 #MolecularCrystals
A ComputationalExploration of Polymorphism and Polytypismin Anhydrous Guanine and Xanthine Biogenic Crystals https://doi.org/10.1021/acs.cgd.6c00757 #Polymorph #MolecularCrystals #Polymorphism
August 14, 2026 at 1:26 PM
A ComputationalExploration of Polymorphism and Polytypismin Anhydrous Guanine and Xanthine Biogenic Crystals https://doi.org/10.1021/acs.cgd.6c00757 #Polymorph #MolecularCrystals #Polymorphism
Machine Learning-Driven Refinement of Reactive Force Fields via Hierarchical “Center-Environment” Features for Energetic Molecular Crystals https://doi.org/10.3390/molecules31162814 #Polymorph #MolecularCrystals
August 13, 2026 at 5:29 PM
Machine Learning-Driven Refinement of Reactive Force Fields via Hierarchical “Center-Environment” Features for Energetic Molecular Crystals https://doi.org/10.3390/molecules31162814 #Polymorph #MolecularCrystals
A Holistic Viewof Water Environments in MolecularCrystals https://doi.org/10.1021/acs.cgd.6c00834 #Hydrates
August 4, 2026 at 3:33 PM
A Holistic Viewof Water Environments in MolecularCrystals https://doi.org/10.1021/acs.cgd.6c00834 #Hydrates
Mechanical Propertiesof Carbamazepine and Its Cocrystals:A Multimodal Analysis Using Nanoindentation and Computational StructuralInsights https://doi.org/10.1021/acs.cgd.6c00276 #Cocrystals #MolecularCrystals
August 4, 2026 at 3:34 PM
Mechanical Propertiesof Carbamazepine and Its Cocrystals:A Multimodal Analysis Using Nanoindentation and Computational StructuralInsights https://doi.org/10.1021/acs.cgd.6c00276 #Cocrystals #MolecularCrystals