Publications of the project
- (1)C. Iftner, A. Simon, K. Korchagina, M. Rapacioli, F. Spiegelman ‘A density functional tight binding/force field approach to the interaction of molecules with rare gas clusters: Application to (C6H6)+/0Arn clusters’ J. Chem. Phys. 2014, 140, 034301
- (2)A. Scemama, N. Renon, M. Rapacioli. ‘A sparse self-consistent field algorithm and its parallel implementation: Application to density-functional-based tight binding’. J. Chem. Theor. Comput. 2014, 10 , 2344
- (3)A. Simon, C. Iftner, J. Mascetti, F. Spiegelman ‘Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential’ J. Phys. Chem. A 2015, 119, 2449-2467
- (4)M. Lanza, A. Simon, N. Ben Amor ‘Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+’ J. Phys. Chem. A 2015, 119, 6123-6130
- (5)L. F. Oliveira, J. Cuny, M. Morinère, L. Dontot, A. Simon, F. Spiegelman, M. Rapacioli ‘Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons’ Phys. Chem. Chem. Phys. 2015, 17, 17079-17089
- (6)M. Rapacioli, A.Simon, C. C. Marshall, J. Cuny, D. Kokkin, F. Spiegelman,C. Joblin ’Cationic Methylene-Pyrene Isomers and Isomerization Pathways :Finite Temperature Theoretical Studies’ J. Phys. Chem. A 2015, 119, 12845-12854 (DOI : 10.1021/acs.jpca.5b09494)
- (7)K. Korchagina, A. Simon, M. Rapacioli, F. Spiegelman, J. Cuny ’Structural Characterisation of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach’ J. Phys. Chem. A 2016, 120,9089-9100 (DOI : 10.1021/acs.jpca.6b08251).
- (8)J. A. Noble, C. Jouvet, C. Aupetit, A. Moudens and J. Mascetti, Astron. Astrophys., 'Efficient photochemistry of coronene:water complexes' 2017, Astronom. Astrophys., 599, A124, (DOI: 10.1051/0004-6361/201629613)
- (9)A. Simon, J. A. Noble, G. Rouaut, A. Moudens, C. Aupetit, C. Iftner and J. Mascetti, 'Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation' Phys. Chem. Chem. Phys. 2017, 19, 8516-8529 (DOI: 10.1039/C6CP08559H)
- (10)J.A. Noble, C. Dedonder-Lardeux, J. Mascetti and C. Jouvet, "Electronic spectroscopy of protonated 1-aminopyrene in a cold ion trap" Chemistry - An Asian Journal, 2017, theDOI: 10.1002/asia.201700327R1
- (11)K. Korchagina, A. Simon, M. Rapacioli, F. Spiegelman, J.-M. L’Hermite, I. Braud, S. Zamith, J. Cuny ’Theoretical investigation of the solid-liquid phase transition in protonated water clusters’, Phys. Chem. Chem. Phys. 2017, 19, 27288 - 27298
- (12)V. Deguin, J. Mascetti, A. Simon, N. Ben Amor, C. Aupetit, S. Latournerie, J. Noble "Photochemistry of Fe :H2O Adducts in Argon Matrices : A Combined Experimental and Theoretical Study in the mid-IR and UV-Visible Regions", J. Phys. Chem. A 2018, 122, 529-542 (special issue L. Andrews), DOI: 10.1021/acs.jpca.7b09681.
- (13)E. Michoulier, J. A. Noble, A. Simon, J. Mascetti, C. Toubin ’Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics’, PCCP 2018, 20, 8753-8764. DOI: 10.1039/C8CP00593A
- (14)E. Michoulier, N. Ben Amor, M. Rapacioli, J. A. Noble, J. Mascetti, C. Toubin and A. Simon. ‘Adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice : computational studies’, Phys. Chem. Chem. Phys., 2018,20, 11941-11953 , DOI: 10.1039/C8CP01175C