Selected Bibliography

Here is a non exhaustive list of publications reporting calculations performed with deMonNano.

[1] D.K. Singh, Ludovic Biennier, Aude Simon, S. Chakraborty, E. Dar- tois, R. Georges, S. Kassi, V. Chandrasekaran, H. Sabbah, C. Joblin, S. Ranjan, S. Suwas, G. Jagadeesh, and E. Arunan. Shock-induced evolution: Tracing the fate of coronene in astrophysical environments. Astronomy & Astrophysics A&A, 704:A345, December 2025.

[2] Valentin Milia, Mathias Rapacioli, Christophe Zanon, Juan Cortés, and Nathalie Tarrat. The ARMAGNHAC database: A Ratio-based Molecular Analyzer and Generator of Numerous Hydrogenated Amorphous Carbons. Journal of Physical Chemistry A, 129(45):10358–10367, October 2025.

[3] Ana Isabel Lozano, Anthony Bonnamy, Aude Simon, and Christine Joblin. Long-Lived Isomers of C11H9+: New Experimental Insights from the PIRENEA Setup. ACS Earth and Space Chemistry, 9(8):2017–2032, July 2025.

[4] Rahma Dahmani, Camille Alauzet, Gabriella Di Genova, Fernand Spiegelman,and Aude Simon. Adsorption of Silver Clusters on Naphthalene: Theoretical Insights into Structural, Energetic, Electronic, and Infrared Properties. Journal of Physical Chemistry A, 129(17):3829–3843, April 2025.

[5] Grégoire Salomon, Mathias Rapacioli, J Christian Schön, and Nathalie Tarrat. Predicting energy-dependent transformation products of environmental contaminants: the case of ibuprofen. Physics, 2025. 1

[6] Camille Alauzet, Fernand Spiegelman, and Aude Simon. Modeling silver clusters-hydrocarbon interactions: A challenge for SCC-DFTB. Computational and Theoretical Chemistry, 1239:114744, September 2024. [7] Nathalie Tarrat, Mathias Rapacioli, Bishal Poudel, and Fer nand Spiegelman. DFTB approach to multiply charged Aunq+ clustersPart I. Structural and electronic properties. Journal of Innovative Materials in Extreme Conditions, 5(2):106, September 2024.

[8] Nathalie Tarrat, Mathias Rapacioli, Bishal Poudel, and Fernand Spiegelman. DFTB approach to multiply charged Aunq+ clusters Part II. Energetics, ionization and fragmentation. Journal of Innovative Materials in Extreme Conditions, 5(2):115, September 2024.

[9] Jérôme Bernard, Serge Martin, Abdulaziz Al-Mogeeth, Christine Joblin, Mingchao Ji, Henning Zettergren, Henrik Cederquist, Mark H Stockett, Suvasthika Indrajith, Léo Dontot, Fernand Spiegelman, Dominique Toublanc, and Mathias Rapacioli. Near-infrared absorption and radiative cooling of naphthalene dimers (C10H8)+ 2. Physical Chemistry Chemical Physics, 26(27):18571–18583, June 2024.

[10] Valentin Milia, Nathalie Tarrat, Christophe Zanon, Juan Cortés, and Mathias Rapacioli. Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates. Journal of Chemical Information and Modeling, 64(8):32903301, March 2024.

[11] S. Chakraborty, S. Yurchenko, R. Georges, Aude Simon, O. Lacinbala, V.Chandrasekaran,V.Jayaram,E.Dartois,S.Kassi,A.Gusdorf,P.Lesaffre, G. Jagadeesh, E. Arunan, and L. Biennier. Laboratory investigation of shock-induced dissociation of buckminsterfullerene and astrophysical insights. Astronomy & Astrophysics A&A, 681:A39, January 2024.

[12] Helgi Rafn Hrodmarsson, Mathias Rapacioli, Fernand Spiegelman, Gustavo Garcia, Jordy Bouwman, Laurent Nahon, and Harold Linnartz. Probing the electronic structure and ground state symmetry of gas phase C₆₀+ via VUV photoionization and comparison with theory. The Journal of Chemical Physics, 160(16):164314, 2024.

[13] Arya Monikantan Nair, Héloïse Leboucher, Lorris Toucouere, Sébastien Zamith, Christine Joblin, Jean-Marc L’Hermite, Alexandre 2 Marciniak, and Aude Simon. Diversity of protonated mixed pyrene-water clusters investigated by collision induced dissociation. Physical Chemistry Chemical Physics, 26:5947–5961, January 2024.

[14] Mathias Rapacioli, Maysá Yusef Buey, and Fernand Spiegelman. Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, 26(3):1499–1515, 2024.

[15] Sébastien Zamith, Ali Kassem, Jean-Marc L’Hermite, Christine Joblin, and Jérôme Cuny. Threshold collision induced dissociation of protonated water clusters. The Journal of Chemical Physics, 159(18), November 2023.

[16] Nadia Ben Amor, Salimata Konate, and Aude Simon. Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 142(8):74, August 2023.

[17] Nicolas Cinq, Aude Simon, Fernand Louisnard, and Jérôme Cuny. Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion. Journal of Physical Chemistry B, 127(35):7590–7601, August 2023.

[18] Eric Michoulier, Didier Lemoine, Fernand Spiegelman, Sven Nave, and Mathias Rapacioli. Dissipative friction dynamics within the density-functional based tight-binding scheme. The European Physical Journal. Special Topics, 232:1975–1983, July 2023.

[19] Grégoire Salomon, Nathalie Tarrat, Johann Christian Schön, and Mathias Rapacioli. Low-Energy Transformation Pathways between Naphthalene Isomers. Molecules, 28(15):5778, July 2023.

[20] O. Lacinbala, F. Calvo, E. Dartois, C. Falvo, P. Parneix, Aude Simon, and T. Pino. A plausible molecular mechanism to explain near-infrared continuum emission: Recurrent fluorescence. Astronomy & Astrophysics A&A, 671:A89, March 2023.

[21] Héloïse Leboucher, Aude Simon, and Mathias Rapacioli. Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer. The Journal of Chemical Physics, 158(11):114308, March 2023.

[22] Daniël B Rap, Aude Simon, Kim Steenbakkers, Johanna G M Schrauwen, Britta Redlich, and Sandra Brünken. Fingerprinting fragments of fragile interstellar molecules: dissociation chemistry of pyridine and benzonitrile revealed by infrared spectroscopy and theory. Faraday Discussions, 245:221–244, March 2023.

[23] Clement Dubosq, Paula Pla, Emmanuel Dartois, and Aude Simon. Spectroscopic investigation of interstellar hydrogenated carbon clusters. Infrared and optical spectra of C24Hn populations. Astronomy & Astrophysics A&A, January 2023.

[24] Gustavo A Garcia, Léo Dontot, Mathias Rapacioli, Fernand Spiegelman, Philippe Bréchignac, Laurent Nahon, and Christine Joblin. Electronic effects in the dissociative ionisation of pyrene clusters. Physical Chemistry Chemical Physics, 25(6):4501–4510, 2023.

[25] Ozan Lacinbala, Florent Calvo, Cyril Falvo, Pascal Parneix, Mathias Rapacioli, Aude Simon, and Thomas Pino. Emission spectra of fullerenes: Computational evidence for blackbody-like radiation due to structural diversity and electronic similarity. Physical Review A, 107(6):062808, 2023.

[26] Shreyak Banhatti, Daniël B. Rap, Aude Simon, Héloïse Leboucher, Gabi Wenzel, Christine Joblin, Britta Redlich, Stephan Schlemmer, and Sandra Brünken. Formation of the acenaphthylene cation as a common C2H2-loss fragment in dissociative ionization of the PAH isomers anthracene and phenanthrene. Physical Chemistry Chemical Physics, 24(44):27343–27354, October 2022.

[27] Ozan Lacinbala, Florent Calvo, Clement Dubosq, C. Falvo, Pascal Parneix, Mathias Rapacioli, Aude Simon, and Thomas Pino. Radiative relaxation in isolated large carbon clusters: Vibrational emission versus recurrent fluorescence. The Journal of Chemical Physics, 156(4):144305, October 2022.

[28] Héloïse Leboucher, Joëlle Mascetti, Christian Aupetit, Jennifer Noble, and Aude Simon. Water Clusters in Interaction with Corannulene in a Rare Gas Matrix: Structures, Stability and IR Spectra. Photochem, 2(2):237–262, June 2022.

[29] Gabi Wenzel, Aude Simon, Shreyak Banhatti, Pavol Jusko, Stephan Schlemmer, Sandra Brünken, and Christine Joblin. Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the H dissociative ionization of methylated PAHs. Journal of Molecular Spectroscopy, 385, March 2022. 4

[30] Maysá Yusef Buey, Tzonka Mineva, and Mathias Rapacioli. Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 141(3):16, March 2022.

[31] Kevin Bonnot, Pierre Benoit, Sophie Hoyau, Laure Mamy, Dominique Patureau, Rémi Servien, Mathias Rapacioli, and FabienneBessac. Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties. ChemistrySelect, 7(48):e202203586, 2022.

[32] Mathias Rapacioli and Nathalie Tarrat. Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene. Computation, 10(3):39, 2022.

[33] Sébastien Zamith, Linjie Zheng, Jérôme Cuny, Jean-Marc L’Hermite, and Mathias Rapacioli. Collision-induced dissociation of protonated uracil water clusters probed by molecular dynamics simulations. Physical Chemistry Chemical Physics, 23(48):27404–27416, December 2021.

[34] SandraD.Wiersma, Alessandra Candian, Mathias Rapacioli,and Annemieke Petrignani. IRMPD spectroscopy of a PAH cation using FELICE: The infrared spectrum and photodissociation of dibenzo [a,l]pyrene. Journal of Molecular Spectroscopy, 382:111545, November 2021.

[35] Evgeny Posenitskiy, Fernand Spiegelman, and Didier Lemoine. On application of deep learning to simplified quantum-classical dynamics in electronically excited states. Machine Learning: Science and Technology, 2(3):035039, July 2021.

[36] Florent Calvo, Aude Simon, Pascal Parneix, Cyril Falvo, and Clement Dubosq. Infrared Spectroscopy of Chemically Diverse Carbon Clusters: A Data-Driven Approach. Journal of Physical Chemistry A, 125(25):5509–5518, June 2021.

[37] Paula Pla, Clement Dubosq, Mathias Rapacioli, Evgeny Posenitskiy, Manuel Alcamí, and Aude Simon. Hydrogenation of C 24 Carbon Clusters: Structural Diversity and Energetic Properties. Journal of Physical Chemistry A, 125(24):5273–5288, June 2021.

[38] Nadia Ben Amor, Eric Michoulier, and Aude Simon. Electronic excited states of benzene in interaction with water clusters: influence of structure and size. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 140(6):70, May 2021. 5

[39] Shubhadip Chakraborty, Giacomo Mulas , Mathias Rapacioli, and Christine Joblin. Anharmonic infrared spectra of thermally excited pyrene (C16H10): A combined view of DFT-based GVPT2 with AnharmonicCaOs, and approximate DFT molecular dynamics with demonNano. Journal of Molecular Spectroscopy, 378:111466, April 2021.

[40] Julie Douady, Aude Simon, Mathias Rapacioli, F. Calvo, E. Yurtsever, and A. Tekin. The structure of 1,3-butadiene clusters. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 140(4):41, April 2021.

[41] Aude Simon, Emmanuel Dartois, and Fernand Spiegelman. Processus physico-chimiques induits par les rayonnements ionisants dans le milieu interstellaire. L’exemple des molécules carbonées de grande taille. L’Actualité Chimique, (460-461):34–41, March 2021.

[42] Linjie Zheng, Sébastien Zamith, and Mathias Rapacioli. Dynamical simulation of collision-induced dissociation of pyrene dimer cation. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 140(2), February 2021.

[43] J. Bernard, A. Al-Mogeeth, Serge Martin, G. Montagne, Christine Joblin, Léo Dontot, Fernand Spiegelman, and Mathias Rapacioli. Experimental and theoretical study of photo-dissociation spectroscopy of py- rene dimer radical cations stored in a compact electrostatic ion storage ring. Physical Chemistry Chemical Physics, 23(10):6017–6028, 2021.

[44] Mathias Rapacioli, J. Christian Schön, and Nathalie Tarrat. Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au–20. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 140(7):85, 2021.

[45] Léo Dontot, Fernand Spiegelman, Sébastien Zamith, and Mathias Rapacioli. Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 74(11):216, November 2020.

[46] Jérôme Cuny, Jesus C. Calatayud, Narjes Ansari, Ali A. Hassanali, Mathias Rapacioli, and Aude Simon. Simulation of Liquids with the TightBinding Density-Functional Approach and Improved Atomic Charges. Journal of Physical Chemistry B, 124(34):7421–7432, August 2020.

[47] Sébastien Zamith, Jean-Marc L’Hermite, Léo Dontot, Linjie Zheng, Mathias Rapacioli, Fernand Spiegelman, and Christine Joblin. Threshold collision induced dissociation of pyrene cluster cations. The Journal of Chemical Physics, 153(5):054311, August 2020.

[48] Clement Dubosq, F. Calvo, Mathias Rapacioli, E. Dartois, T. Pino, C. Falvo, and Aude Simon. Quantum modeling of the optical spectra of carbon clusters structural families and relation to the interstellarextinction UV-bump. Astronomy & Astrophysics A&A, 634:A62, February 2020.

[49] Lei Lei, Yuzhong Yao, Jie Zhang, Dale Tronrud, Wei Kong, Chengzhu Zhang, Lan Xue, Léo Dontot, and Mathias Rapacioli. Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets. Journal of Physical Chemistry Letters, 11(3):724–729, February 2020.

[50] Eric Michoulier, Céline Toubin, Aude Simon, Joëlle Mascetti, Christian Aupetit, and Jennifer A Noble. Perturbation of the Surface of Amorohous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons. Journal of Physical Chemistry C, 124(5):2994–3001, February 2020.

[51] Evgeny Posenitskiy, Mathias Rapacioli, Didier Lemoine, and Fernand Spiegelman. Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge. The Journal of Chemical Physics, 152(7):074306, February 2020.

[52] Christine Joblin, Gabi Wenzel, Sarah Rodriguez Castillo, Aude Simon, Hassan Sabbah, Anthony Bonnamy, Dominique Toublanc, Giacomo Mulas, Mingchao Ji, Alexandre Giuliani, and Laurent L. Nahon. Photo-processing of astro-PAHs. Journal of Physics: Conference Series, 1412:062002, 2020.

[53] Fernand Spiegelman, Nathalie Tarrat, Jérôme Cuny, Léo Dontot, Evgeny Posenitskiy, Carles Martí, Aude Simon, and Mathias Rapacioli. Density-functional tight-binding : basic concepts and applications to molecules and clusters. Advances in Physics: X, 5(1):1710252, January 2020.

[54] Léo Dontot, Fernand Spiegelman, and Mathias Rapacioli. Structures and Energetics of Neutral and Cationic Pyrene Clusters. Journal of Physical Chemistry A, 123(44):9531–9543, November 2019.

[55] Sébastien Zamith, Mingchao Ji, Jean-Marc L’Hermite, Christine Joblin, Léo Dontot, Mathias Rapacioli, and Fernand Spiegelman. Thermal evaporation of pyrene clusters. The Journal of Chemical Physics, 151(19):194303, November 2019.

[56] Mathias Rapacioli, Fernand Spiegelman, and Nathalie Tarrat. Evidencing the relationship between isomer spectra and melting: the 20and 55-atom silver and gold cluster cases. Physical Chemistry Chemical Physics, 21(45):24857–24866, October 2019.

[57] Clement Dubosq, Cyril Falvo, Florent Calvo, Mathias Rapacioli, Pascal Parneix, Thomas Pino, and Aude Simon. Mapping the structural diversity of C60 carbon clusters and their infrared response. Astronomy & Astrophysics A&A, 625:L11, May 2019.

[58] Evgeny Posenitskiy, Mathias Rapacioli, Bruno Lepetit, Didier Lemoine, and Fernand Spiegelman. Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes. Physical Chemistry Chemical Physics, 21(23):12139–12149, May 2019.

[59] Aude Simon, Mathias Rapacioli, Eric Michoulier, Linjie Zheng, Kseniia Korchagina, and Jérôme Cuny. Contribution of the density-functional based tight binding scheme to the description of water clusters : methods, applications and extension to bulk systems. Molecular Simulation,45(4-5):249–268, March 2019.

[60] Isabelle Braud, Sébastien Zamith, Jérôme Cuny, Linjie Zheng, and Jean-Marc L’Hermite. Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study. The Journal of Chemical Physics, 150(1):014303, 2019.

[61] Mathias Rapacioli, Stephanie Cazaux, Nolan Foley, Aude Simon, Ronnie Hoekstra, and Thomas Schlathölter. Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation. Physical Chemistry Chemical Physics, 20(35):22427–22438, September 2018.

[62] Jérôme Cuny, Nathalie Tarrat, Fernand Spiegelman, Arthur Huguenot, and Mathias Rapacioli. Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold. Journal of Physics: Condensed Matter, 30(30):303001, August 2018.

[63] Gianluca Fazio, Gotthard Seifert, Mathias Rapacioli, Nathalie Tarrat, and Jan-Ole Joswig. Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study. Zeitschrift für Physikalische Chemie, 232(9-11):1583 – 1592, August 2018.

[64] Aude Simon, Jean-Philippe Champeaux, Mathias Rapacioli, Patrick Moretto-Capelle, Florent X. Gadéa, and Martine Sence. Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 137(7):106–, July 2018.

[65] Thomas Cauchy, Flavia Pop, Jérôme Cuny, and Narcis Avarvari. Conformational Study and Chiroptical Properties of Chiral Dimethyl Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF). CHIMIA, 72(6):389–393, June 2018.

[66] Nathalie Tarrat, Mathias Rapacioli, and Fernand Spiegelman. Au 147 nanoparticles: Ordered or amorphous? The Journal of Chemical Physics, 148(20):204308, May 2018.

[67] Pavol Jusko, Aude Simon, Gabi Wenzel, Sandra Brünken, Stephan Schlemmer,and Christine Joblin. Identification of the fragment of the 1methylpyrene cation by mid-IRspectroscopy. Chemical Physics Letters, 698:206–210, April 2018.

[68] Eric Michoulier, Nadia Ben Amor, Mathias Rapacioli, Jennifer Anna Noble, Joëlle Mascetti, Céline Toubin, and Aude Simon. Theoretical determination of adsorption and ionisation energies of polycyclic aromatic hydrocarbons on water ice. Physical Chemistry Chemical Physics, 20:11941–11953, April 2018.

[69] Mathias Rapacioli, Nathalie Tarrat, and Fernand Spiegelman. Melting of the Au 20 Gold Cluster: Does Charge Matter? Journal of Physical Chemistry A, 122(16):4092 – 4098, April 2018.

[70] Kseniia Korchagina, Fernand Spiegelman, and Jérôme Cuny. Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters. Journal of Physical Chemistry A, 121(49):9485–9494, December 2017.

[71] Kseniia Korchagina, Aude Simon, Mathias Rapacioli, Fernand Spiegelman, Jean-Marc L’Hermite, Isabelle Braud, Sébastien Zamith, and JérômeCuny. Theoretical investigation of the solid–liquid phase transition in protonated water clusters. Physical Chemistry Chemical Physics, 19(40):27288–27298, October 2017.

[72] Christine Joblin, Léo Dontot, G.A. Garcia, Fernand Spiegelman, Mathias Rapacioli, Laurent Nahon, Pascal Parneix, T. Pino, and P. Bréchignac. Size Effect in the Ionization Energy of PAH Clusters. Journal of Physical Chemistry Letters, 8(15):3697–3702, August 2017.

[73] Nathalie Tarrat, Mathias Rapacioli, Jérôme Cuny, Joseph Morillo,Jean-Louis Heully, and Fernand Spiegelman. Global optimization of neutral and charged 20and 55-atom silver and gold clusters at the DFTB level. Computational and Theoretical Chemistry, 1107:102–114, May 2017.

[74] Aude Simon, Mathias Rapacioli, Guillaume Rouaut, Georges Trinquier, and Florent X. Gadéa. Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies. Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physica 375(2092):20160195, April 2017. 17 pages.

[75] Jérôme Cuny, Kseniia Korchagina, Chemseddine Menakbi, and Tzonka Mineva. Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study. Journal of Molecular Modeling, 23(72), March 2017.

[76] Aude Simon, J.A. Noble, Guillaume Rouaut, Audrey Moudens, C. Aupetit, Christophe Iftner, and Joëlle Mascetti. Formation of coronene:water complexes: FTIR study in argon matrices and theoretical characterisation. Physical Chemistry Chemical Physics, 19(12):8516– 8529, March 2017.

[77] Simon Pascal, Sandrine Denis-Quanquin, Florence Appaix, Alain Duperray, Alexei Grichine, Boris Le Guennic, Denis Jacquemin, Jérôme Cuny, San-Hui Chi, Joseph W. Perry, Boudewijn van Der Sanden, Cyrille Monnereau, Chantal Andraud, and Olivier Maury. Keto polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging. Chemical Science, 8(1):381 – 394, January 2017.

[78] Kseniia Korchagina, Aude Simon, Mathias Rapacioli, Fernand Spiegelman, and Jérôme Cuny. Structural Characterization of SulfurContaining Water Clusters Using a Density-Functional Based Tight Binding Approach. Journal of Physical Chemistry A, 120(45):9089-9100, November 2016.

[79] Luiz F.L. Oliveira, Nathalie Tarrat, Jérôme Cuny, Joseph Morillo, Didier Lemoine, Fernand Spiegelman, and Mathias Rapacioli. Benchmarking Density Functional Based Tight-Binding for Silver and Gold Ma- terials: From Small Clusters to Bulk. Journal of Physical Chemistry A, 120(42):8469–8483, October 2016.

[80] Léo Dontot, Nicolas Suaud, Mathias Rapacioli, and Fernand Spiegelman. An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters : model studies versus ab initio calculations in small PAH clusters. Physical Chemistry Chemical Physics, 18(5):3545–3557, January 2016.

[81] Mathias Rapacioli, Aude Simon, Charlotte C.M. Marshall, Jérôme Cuny, Damian Kokkin, Fernand Spiegelman, and Christine Joblin. Cationic Methylene–Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies. Journal of Physical Chemistry A, 119(51):12845–12854, December 2015.

[82] Luiz F. L. Oliveira, Jérôme Cuny, Maxime Morinière, Léo Dontot, Aude Simon, Fernand Spiegelman, and Mathias Rapacioli. Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, 17(26):17079–17089, June 2015.

[83] Aude Simon, Christophe Iftner, Joëlle Mascetti, and Fernand 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. Journal of Physical Chemistry A, 119(11):2449–2467, March 2015.

[84] Christophe Iftner, Aude Simon, Kseniia Korchagina, Mathias Rapacioli, and Fernand Spiegelman. A density functional tight binding/force field approach to the interaction of molecules with rare gas clusters: Application to (C6H6)+/0Ar n clusters. The Journal of Chemical Physics, 140:034301, January 2014.

[85] Anthony Scemama, Nicolas Renon, and Mathias Rapacioli. A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding. Journal of Chemical Theory and Computation, 10:2344–2354, 2014.

[86] Reinhard Scholz, Regina Luschtinetz, Gotthard Seifert, Till Jägeler Hoheisel, Christian Körner, Karl Leo, and Mathias Rapacioli. Quantifying charge transfer energies at donor-acceptor interfaces in smallmolecule solar cells with constrained DFTB and spectroscopic methods. Journal of Physics: Condensed Matter, 25(47):473201, November 2013.

[87] Anthony Scemama, Mathias Rapacioli, and Nicolas Renon. Un million d’atomes en chimie quantique. High-Performance Computing Magazine, October 2013.

[88] Aude Simon and Fernand Spiegelman. Conformational dynamics and finite-temperature infrared spectra of the water octamer adsorbed on coronene. Computational and Theoretical Chemistry, 1021:54–61, October 2013.

[89] Antonio Gamboa, Mathias Rapacioli, and Fernand Spiegelman. Automatic Differentiation of the Energy within Self-consistent Tight-Binding 11 Methods. Journal of Chemical Theory and Computation, 9(9):3900-3907, July 2013.

[90] Aude Simon and Fernand Spiegelman. Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics. The Journal of Chemical Physics, 138(19):194309–194323, May 2013.

[91] Aude Simon, Mathias Rapacioli, Joëlle Mascetti, and Fernand Spiegelman. Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons. Physical Chemistry Chemical Physics, 14(19):6771–6786, March 2012.

[92] Mathias Rapacioli, Aude Simon, Léo Dontot, and Fernand Spiegelman. Extensions of DFTB to investigate molecular complexes and clusters. physica status solidi (b), 249(2):245–258, February 2012.

[93] Mathias Rapacioli, Fernand Spiegelman, Baptiste Joalland, Aude Si- mon, André Mirtschink, Christine Joblin, J. Montillaud, O. Berné, and D. Talbi. PAH-related Very Small Grains in photodissociation regions: implications from molecular simulations. EAS Publications Series, 46:223–234, March 2011.

[94] Aude Simon, Mathias Rapacioli, Fernand Spiegelman, and Christine Joblin. [FePAH]+ complexes and [FexPAHy]+ clusters in the interstellar medium: stability and spectroscopy. EAS Publications Series, 46:441–446, March 2011.

[95] Mathias Rapacioli, Fernand Spiegelman, Anthony Scemama, and André Mirtschink. Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction. Journal of Chemical Theory and Computation, 7(1):44–55, 2011.

[96] Aude Simon, Mathias Rapacioli, Mathieu Lanza, Baptiste Joalland, and Fernand Spiegelman. Molecular dynamics simulations on [FePAH]+ π complexes of astrophysical interest: anharmonic infrared spectroscopy. Physical Chemistry Chemical Physics, 13(8):3359–3374, January 2011.

[97] Baptiste Joalland, Mathias Rapacioli, Aude Simon, Christine Joblin, Colin J. Marsden, and Fernand Spiegelman. Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]+ π-Complexes. Journal of Physical Chemistry A, 114(18):5846–5854, April 2010.

[98] Mathias Rapacioli, Fernand Spiegelman, Dahbia Talbi, Tzonka Mineva, Annick Goursot, Thomas Heine, and Gotthard Seifert. Correction for dispersion and coulombic interactions in molecular clusters with density-functional derived methods : Application to polycyclic aromatic hydrocarbon. The Journal of Chemical Physics, 130(24):244304–10, June 2009.

[99] Mathias Rapacioli and Fernand Spiegelman. Modelling singly ionized coronene clusters. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 52(1-3):55–58, April 2009.