검색결과 : 9건
| No. | Article |
|---|---|
| 1 |
Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges Cuny J, Calatayud JC, Ansari N, Hassanali AA, Rapacioli M, Simon A Journal of Physical Chemistry B, 124(34), 7421, 2020 |
| 2 |
Structures and Energetics of Neutral and Cationic Pyrene Clusters Dontot L, Spiegelman F, Rapacioli M Journal of Physical Chemistry A, 123(44), 9531, 2019 |
| 3 |
Melting of the Au-20 Gold Cluster: Does Charge Matter? Rapacioli M, Tarrat N, Spiegelman F Journal of Physical Chemistry A, 122(16), 4092, 2018 |
| 4 |
Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk Oliveira LFL, Tarrat N, Cuny J, Morillo J, Lemoine D, Spiegelman F, Rapacioli M Journal of Physical Chemistry A, 120(42), 8469, 2016 |
| 5 |
Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach Korchagina KA, Simon A, Rapacioli M, Spiegelman F, Cuny J Journal of Physical Chemistry A, 120(45), 9089, 2016 |
| 6 |
Cationic Methylene-Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies Rapacioli M, Simon A, Marshall CCM, Cuny J, Kokkin D, Spiegelman F, Jobin C Journal of Physical Chemistry A, 119(51), 12845, 2015 |
| 7 |
Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH](+) pi-Complexes Joalland B, Rapacioli M, Simon A, Joblin C, Marsden CJ, Spiegelman F Journal of Physical Chemistry A, 114(18), 5846, 2010 |
| 8 |
Vibrations and thermodynamics of clusters of polycyclic aromatic hydrocarbon molecules: The role of internal modes Rapacioli M, Calvo F, Joblin C, Parneix P, Spiegelman F Journal of Physical Chemistry A, 111(16), 2999, 2007 |
| 9 |
Stacked clusters of polycyclic aromatic hydrocarbon molecules Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ Journal of Physical Chemistry A, 109(11), 2487, 2005 |