Front Cover: High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules
Title: Front Cover: Stability and Reversible Oxidation of Sub-Nanometric Cu5 ...
Carbon Dots Enabling Parts-Per-Billion Sensitive and Ultraselective Photoluminescence Lifetime-Based Sensing of Inorganic Mercury
Title: Carbon Dots Enabling Parts-Per-Billion Sensitive and Ultraselective Photoluminescence Lifetime-Based ...
Magnetic Polaron States in Photoluminescent Carbon Dots Enable Hydrogen Peroxide Photoproduction
Title: Magnetic Polaron States in Photoluminescent Carbon Dots Enable Hydrogen ...
Acidic graphene organocatalyst for the superior transformation of wastes into high-added-value chemicals
Title: Acidic graphene organocatalyst for the superior transformation of wastes ...
Communication of molecular fluorophores with other photoluminescence centres in carbon dots
Title: Communication of molecular fluorophores with other photoluminescence centres in ...
Coordination effects on the binding of late 3d single metal species to cyanographene
Title: Coordination effects on the binding of late 3d single ...
Front Cover: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters…
Title: Front Cover: Stability and Reversible Oxidation of Sub-Nanometric ...
From the laboratory to the interstellar medium: a strategy to search for exotic molecules in space
Title: From the laboratory to the interstellar medium: a strategy ...
Interpretation and prediction of optical properties: novel fluorescent dyes as a test case
Title: Interpretation and prediction of optical properties: novel fluorescent dyes ...
Conformational flexibility of spermidine3+ interacting with DNA double helix
Title: Conformational flexibility of spermidine3+ interacting with DNA double helix ...
Aggregation patterns of curcumin and piperine mixtures in different polar media
Title: Aggregation patterns of curcumin and piperine mixtures in different ...
Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal–Organic Frameworks…
Title: Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption ...
Ab Initio Prediction of Adsorption Selectivities for Binary Gas Mixtures on a Heterogeneous Metal–Organic Framework Surface
Title: Ab Initio Prediction of Adsorption Selectivities for Binary Gas ...
Electron energy loss and angular asymmetry induced by elastic scattering in superfluid helium nanodroplets
Title: Electron energy loss and angular asymmetry induced by elastic ...
Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation
Title: Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A ...
Gas-phase formation route for trans -HC(O)SH and its isomers under interstellar conditions: a state-of-the-art quantum-chemical study
Title: Gas-phase formation route for trans -HC(O)SH and its isomers ...
Dopant ionization and efficiency of ion and electron ejection from helium nanodroplets
Title: Dopant ionization and efficiency of ion and electron ejection ...
Efficient Indirect Interatomic Coulombic Decay Induced by Photoelectron Impact…
Title: Efficient Indirect Interatomic Coulombic Decay Induced by Photoelectron Impact ...
High-level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn-Teller molecules
Title: High-level ab initio evidence of bipyramidal Cu5 clusters as ...
PCCP COSY collection in metal and metal-oxide clusters
PCCP COSY collection in metal and metal-oxide clusters ...
Breakup of quantum liquid filaments into droplets
Title: Breakup of quantum liquid filaments into droplets Authors: Francesco ...
Nanostructured supramolecular networks from self-assembled diamondoid molecules under ultracold conditions
Title: Nanostructured supramolecular networks from self-assembled diamondoid molecules under ultracold ...
Superfluid helium droplet-mediated surface-deposition of neutral and charged silver atomic species
Title: Superfluid helium droplet-mediated surface-deposition of neutral and charged silver ...
Long-lasting XUV activation of helium nanodroplets for avalanche ionization
Title: Long-lasting XUV activation of helium nanodroplets for avalanche ionization ...
The Role of the Degree of Polymerization in the Chiroptical Properties of Dynamic Asymmetric Poly(diphenylacetylene)s
Title: The Role of the Degree of Polymerization in the ...
Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling
Title: Stability and Reversible Oxidation of Sub-Nanometric Cu5 Metal Clusters: ...
Carbon vacancy-assisted stabilization of individual Cu5 clusters on graphene. Insights from ab initio molecular dynamics
DOI: https://doi.org/10.1039/D2CP05843J Authors: Lenard Leslie Carroll, Lyudmila V. Moskaleva and María Pilar ...
Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis
Title: Hyperfine-resolved spectra of HDS together with a global ro-vibrational ...
Nanoscopic jets and filaments of superfluid 4He at zero temperature: A DFT study
Title: Nanoscopic jets and filaments of superfluid 4He at zero ...
Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C3H3NO Family of Isomers
Title: Computational Protocol for the Identification of Candidates for Radioastronomical ...
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
Title: Functional group corrections to the GFN2-xTB and PM6 semiempirical ...
Stability and properties of new-generation metal and metal-oxide clusters
Stability and properties of new-generation metal and metal-oxide clusters ...
Diamondoid ether clusters in helium nanodroplets
DOI: https://doi.org/10.1039/D3CP00489AWorking Group: WG2, WG4, WG5Grant Period: 1-10-2022 to 31-10-2023Grant ...
Speciation of Hexavalent Chromium in Aqueous Solutions Using a Magnetic Silica-Coated Amino-Modified Glycidyl Methacrylate Polymer Nanocomposite
Title: Speciation of Hexavalent Chromium in Aqueous Solutions Using a ...
Protonation of apolar species: From Cl2H+ to (E)-NCCHCHCNH+ through computational investigations
Title: Protonation of apolar species: From Cl2H+ to (E)-NCCHCHCNH+ through ...
The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster
DOI: 10.1021/acs.jpclett.2c03923 Working Group: WG3 Grant Period: 1st GP 2022-2023 ...
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks
Title: Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters ...
Relaxation dynamics of 3He and 4He clusters and droplets studied
Relaxation dynamics of 3He and 4He clusters and droplets ...
Dual-Site Model for Ab Initio Calculations of Gibbs Free Energies and Enthalpies of Adsorption
Dual-Site Model for Ab Initio Calculations of Gibbs Free ...
Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks
Selective adsorption of sulphur dioxide and hydrogen sulphide by ...
MD simulations explain the excess molar enthalpies in pseudo-binary mixtures
MD simulations explain the excess molar enthalpies in pseudo-binary ...
Meta-stability through intermolecular…
Meta-stability through intermolecular interactions protecting the identity of atomic ...
Aggregation and support effects in the oxidation…
Aggregation and support effects in the oxidation of fluxional ...
