| Molecular hydrogen interaction with IRMOF-1: a multiscale theoretical study E Klontzas, A Mavrandonakis, Froudakis, Y Carissan, W Klopper The Journal of Physical Chemistry C 111 (36), 13635-13640, 2007 | 81 | 2007 |
| Formation mechanism of glycolaldehyde and ethylene glycol in astrophysical ices from HCO• and •CH2OH recombination: an experimental study T Butscher, F Duvernay, P Theule, G Danger, Y Carissan, ... Monthly Notices of the Royal Astronomical Society 453 (2), 1587-1596, 2015 | 79 | 2015 |
| Stereoselective syntheses, structures, and properties of extremely distorted chiral nanographenes embedding hextuple helicenes M Roy, V Berezhnaia, M Villa, N Vanthuyne, M Giorgi, JV Naubron, ... Angewandte Chemie International Edition 59 (8), 3264-3271, 2020 | 67 | 2020 |
| Tandem mass spectrometry of doubly charged poly (ethylene oxide) oligomers produced by electrospray ionization M Girod, Y Carissan, S Humbel, L Charles International Journal of Mass Spectrometry 272 (1), 1-11, 2008 | 55 | 2008 |
| Investigation of silicon model nanotubes as potential candidate nanomaterials for efficient hydrogen storage: a combined ab initio/grand canonical Monte Carlo simulation study GP Lithoxoos, J Samios, Y Carissan The Journal of Physical Chemistry C 112 (43), 16725-16728, 2008 | 45 | 2008 |
| Cyclobishelicenes: Shape‐Persistent Figure‐Eight Aromatic Molecules with Promising Chiroptical Properties A Robert, G Naulet, H Bock, N Vanthuyne, M Jean, M Giorgi, Y Carissan, ... Chemistry–A European Journal 25 (63), 14364-14369, 2019 | 44 | 2019 |
| Hückel-Lewis projection method: A “weights watcher” for mesomeric structures Y Carissan, D Hagebaum-Reignier, N Goudard, S Humbel The Journal of Physical Chemistry A 112 (50), 13256-13262, 2008 | 44 | 2008 |
| Growing graphene sheets from reactions with methyl radicals: a quantum chemical study Y Carissan, W Klopper ChemPhysChem 7 (8), 1770-1778, 2006 | 41 | 2006 |
| Effective group potentials: a powerful tool for hybrid QM/MM methods? F Bessac, F Alary, Y Carissan, JL Heully, JP Daudey, R Poteau Journal of Molecular Structure: THEOCHEM 632 (1-3), 43-59, 2003 | 32 | 2003 |
| Hydrogen abstraction from biphenyl, acenaphthylene, naphthalene and phenanthrene by atomic hydrogen and methyl radical: DFT and G3 (MP2)-RAD data Y Carissan, W Klopper Journal of Molecular Structure: THEOCHEM 940 (1-3), 115-118, 2010 | 26 | 2010 |
| Calculation of the ground and excited states of a mixed valence compound [Fe2 (OH) 3 (NH3) 6] 2+: a class II or class III compound? Y Carissan, JL Heully, F Alary, JP Daudey Inorganic chemistry 43 (4), 1411-1420, 2004 | 26 | 2004 |
| Radical-assisted polymerization in interstellar ice analogues: Formyl radical and polyoxymethylene T Butscher, F Duvernay, G Danger, R Torro, G Lucas, Y Carissan, ... Monthly Notices of the Royal Astronomical Society 486 (2), 1953-1963, 2019 | 23 | 2019 |
| On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain P Nava, Y Carissan Physical Chemistry Chemical Physics 16 (30), 16196-16203, 2014 | 20 | 2014 |
| InIII‐Catalysed Tandem C–C and C–O Bond Formation between Phenols and Allylic Acetates V Vece, J Ricci, S Poulain‐Martini, P Nava, Y Carissan, S Humbel, ... European Journal of Organic Chemistry 2010 (32), 6239-6248, 2010 | 20 | 2010 |
| Hückel theory for Lewis structures: Hückel–Lewis configuration interaction (HL-CI) D Hagebaum-Reignier, R Girardi, Y Carissan, S Humbel Journal of Molecular Structure: THEOCHEM 817 (1-3), 99-109, 2007 | 20 | 2007 |
| Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons A Artigas, D Hagebaum-Reignier, Y Carissan, Y Coquerel Chemical Science 12 (39), 13092-13100, 2021 | 19 | 2021 |
| Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3• + CH4 Reactions W Klopper, RA Bachorz, DP Tew, J Aguilera-Iparraguirre, Y Carissan, ... The Journal of Physical Chemistry A 113 (43), 11679-11684, 2009 | 13 | 2009 |
| The interaction of beryllium with benzene and graphene: a comparative investigation based on DFT, MP2, CCSD (T), CAS-SCF and CAS-PT2 N Fernandez, Y Ferro, Y Carissan, J Marchois, A Allouche Physical Chemistry Chemical Physics 16 (5), 1957-1966, 2014 | 12 | 2014 |
| What can we do with an effective group potential? Y Carissan, F Bessac, F Alary, JL Heully, R Poteau International journal of quantum chemistry 106 (3), 727-733, 2006 | 10 | 2006 |
| Using constraint programming to generate benzenoid structures in theoretical chemistry Y Carissan, D Hagebaum-Reignier, N Prcovic, C Terrioux, A Varet International Conference on Principles and Practice of Constraint …, 2020 | 9 | 2020 |
Andreas MavrandonakisMaterials Science Institute of Madrid, CSICVerified email at icmm.csic.es
