ÁLVARO CIMAS

ÁLVARO CIMAS

Poste Actuel 

Maître de Conférences à l'Université d'Évry val d'Essonne

    Activités de recherche

    • Mon activité de recherche porte sur la modélisation à l’échelle moléculaire d’interfaces solide-liquide, plus précisément les interfaces entre un solide d’oxyde et l’eau liquide, ces interfaces étant très importantes pour l’environnement géochimique et atmosphérique comme pour la chimie hétérogène (processus catalytiques). Pour ce faire, nous mettons en œuvre des simulations de dynamique moléculaire ab initio pour étudier les propriétés de structure, dynamique et spectroscopie vibrationnelle SFG (Sum Frequency Generation) de l’eau à ces interfaces. Nous caractérisons également les propriétés d’acidité/basicité (pKa) des sites de surface et comment les propriétés d’organisation de l’eau interfaciale sont modulées par ces pKa et aussi le rôle de défauts de marches en surfaces sur les transferts de protons aux interfaces.
    • Théorie de graphes pour l'analyse des trajectoires issues de la dynamique moléculaire.

    • Etude thermodynamique de molécules en phase gaz.
    • Etudes de structure, stabilité et réactivité de molécules en phase gaz.

     

    Outils

    • Dynamique moléculaire ab initio.
    • Calculs de Chimie Quantique.
    • CUI Qinghai, Doctorant, ED 2MIB, (2021-)
    • POTIER Louis, Doctorant, ED 2MIB (2016-2019)
    • RICHAUD-MALBRANCHE Lise, Master 1 (2019) et Master 2 (2020)
    • ANDRON Hugo, Master 1 (2022) et Master 2 (2023)
    • BERGER Quentin, Master 1 (2022) et Master 2 (2023)
    • NAIM Yassine, Master 1 (2021)
    • QU Yaxin, Master 1 (2021)
    • Cours et Travaux dirigés de physique et chimie (notamment Structure de la matière) en licence et de Modélisation et Simulation Numérique en Master à l’Université d’Evry Val d’Essonne.
    • Enseignement en Formation Permanente.

    ARTICLES DANS REVUES INTERNATIONALES À COMITÉ DE LECTURE

    1. Ylenè Aboulfath; Sana Bougueroua; Álvaro Cimas; Dominique Barth; Marie-Pierre Gaigeot. Time-Resolved Graphs of Polymorphic Cycles for H‐Bonded Network Identification in Flexible Biomolecules. J. Chem. Theory Comput. 20, 1019−1035. 18/01/2024.
    2. Andrei Zviagin; Álvaro Cimas; Marie-Pierre Gaigeot; Oleg V. Boyarkin. Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling. Journal of Physical Chemistry A. 127 - 22, pp. 4832 - 4837. AMER CHEMICAL SOC1155 16TH ST, NW, WASHINGTON, DC 20036, 23/05/2023.
    3. José I. Santos; Camila Calabrese; Patricia Écija; Ismael Compañón; Montserrat Vallejo López; Álvaro Cimas; Maider Parra; Francisco J. Basterretxea; Jesús Jiménez Barbero; Alberto Lesarri; Francisco Corzana; Emilio José Cocinero Pérez. Conformational Behavior of d-Lyxose in Gas and Solution Phases by Rotational and NMR spectroscopies. The Journal of Chemical Physics Letters. 10, pp. 3339 - 3345. 29/05/2019.
    4. Vincent Brites; Álvaro Cimas; Riccardo Spezia; Nicolas Sieffert; James M. Lisy; Marie-Pierre Gaigeot. Stalking higher energy conformers on the potential energy surface of charged specie. Journal of Chemical Theory and Computation. 11, pp. 871 - 883. 10/03/2015.
    5. Ana Luísa Ribeiro da Silva; Álvaro Cimas; Maria das Dores M. C. Ribeiro da Silva. Energetic study of benzothiazole and two methylbenzothiazole derivatives: Calorimetric and computational approaches. Journal of Chemical Thermodynamics. 73, pp. 3 - 11. 06/2014.
    6. Sander Jaeqx; Jos Oomens; Álvaro Cimas; Marie-Pierre Gaigeot; Anouk M. Rijs. Gas-Phase Peptide Structures Unraveled by Far-IR Spectroscopy: Combining IR-UV Ion-Dip Experiments with Born-Oppenheimer Molecular Dynamics Simulations. Angewandte Chemie - International Edition. 53, pp. 3663 - 3666. 01/04/2014.
    7. Jordan P. Beck; Álvaro Cimas; James M. Lisy; Marie-Pierre Gaigeot. O-H anharmonic vibrational motions in Cl- ··· (CH3OH)1-2 ionic clusters. Combined IRPD experiments and AIMD simulations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 119, pp. 12 - 17. 05/02/2014.
    8. Álvaro Cimas; Frederik Tielens; Marialore Sulpizi; Marie-Pierre Gaigeot; Dominique Costa. The amorphous silica-liquid water interface studied by ab-initio molecular dynamics (AIMD): local organization in global disorder. Journal of Physics: Condensed Matter. 26, pp. 244106. 18/01/2014.
    9. Ana Luísa Ribeiro da Silva; Álvaro Cimas; Maria das Dores M. C. Ribeiro da Silva. Thermochemistry of 2-methylbenzoxazole and 2,5-dimethylbenzoxazole: an experimental and computational study. Structural Chemistry. 24, pp. 1863 - 1872. 12/2013.
    10. Isabel Peña; Emilio José Cocinero Pérez; Carlos Cabezas; Alberto Lesarri; Santiago Mata; Patricia Écija; Adam M. Daly; Álvaro Cimas; Celina Bermúdez; Francisco J. Basterretxea; Susana Blanco; José A. Fernández; Juan Carlos López; Fernando Castaño; José Luis Alonso. Six Pyranoside Forms of Free 2-Deoxy-D-ribose. Angewandte Chemie - International Edition. 52, pp. 11840 - 11845. 04/10/2013.
    11. Ana L. Ribeiro da Silva; Álvaro Cimas; Nuno Vale; Paula Gomes; Manuel J. Monte; Maria D.M.C. Ribeiro da Silva. Experimental and Computational Study of the Energetics of Hydantoin and 2-Thiohydantoin. Journal of Chemical Thermodynamics. 12, pp. 544. 03/2013.
    12. Riccardo Verzeni; Otilia Mó Romero; Álvaro Cimas; Inés Corral Pérez; Manuel Yáñez Montero. MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers. Theoretical Chemistry Accounts. 132, pp. 1338. 03/2013.
    13. Emilio José Cocinero Pérez; Alberto Lesarri; Patricia Écija; Álvaro Cimas; Benjamin G. Davis; Francisco J. Basterretxea; José A. Fernández; Fernando Castaño. Free Fructose is Conformationally Locked. Journal of the American Chemical Society. 135, pp. 2845 - 2852. 20/02/2013.
    14. Ana Luísa Ribeiro da Silva; Álvaro Cimas; Maria das Dores Ribeiro da Silva. Experimental and computational thermochemical studies of benzoxazole and two chlorobenzoxadole derivatives. Journal of Chemical Thermodynamics. 57, pp. 212 - 219. 02/2013.
    15. Alexandre Quemet; Pierre Vitorge; Álvaro Cimas; Shengsi Liue; Jean-Yves Salpin; Colin Marsdeng; Jeanine Tortajada; Laura Gagliardi; Riccardo Spezia; Marie-Pierre Gaigeot; René Brennetot. Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation. International Journal of Mass Spectrometry. 334, pp. 27 - 37. 15/01/2013.
    16. Pilar Redondo Cristóbal; Henar Martínez; Álvaro Cimas; Carmen Barrientos Benito; Antonio Largo Cabrerizo. Computational study of peptide bond formation in the gas phase through ion-molecule reactions. Physical Chemistry Chemical Physics. 15, pp. 13005 - 13012. 2013.
    17. Alexandre Quemet; Pierre Vitorge; Riccardo Spezia; Jean-Yves Salpin; Marie-Pierre Gaigeot; Álvaro Cimas. Reactivities of Lanthanide Monocations with Ammonia: a combined ICP-MS and computational investigation. International Journal of Mass Spectrometry. 10/2012.
    18. Riccardo Spezia; Álvaro Cimas; Marie-Pierre Gaigeot; Jean-Yves Salpin; K. Song; William H. Hase. Collision Induced Dissociation of Doubly-charged Ions: Coulomb Explosion vs Neutral Loss in [Ca(urea)]2+ Gas Phase Reactivity via Chemical Dynamics Simulations. Physical Chemistry Chemical Physics. 14, pp. 11724 - 11736. 09/2012.
    19. Maria das Dores Ribeiro da Silva; Ana Luísa Ribeiro da Silva; Álvaro Cimas. Experimental and Computational Study of two chlorobenzoxazole derivatives. Journal of Chemical Thermodynamics. 57, pp. 212 - 219. 09/2012.
    20. Alexandre Quemet; R. Brennetot; Jean-Yves Salpin; Álvaro Cimas; Jeanine Tortajada; C. Marsden; Pierre Vitorge. How can f-Block Mono-Cations Behave as Mono-Cations of d-Block Transition Elements?. European Journal of Inorganic Chemistry. 22, pp. 3551 - 3555. 08/2012.
    21. Manuel A.V. Ribeiro da Silva; Manuel J.S. Monte; Inês M. Rocha; Álvaro Cimas. An energetic study applied to the knowledge of the structural and electronic properties of monofluorobenzonitriles. Journal of Organic Chemistry. 77, pp. 4312 - 4322. 05/2012.
    22. Álvaro Cimas; Victor Manuel Rayón; Antonio Largo. A Computational Study of the Reaction of P+ with acetylene: does spin-crossing play a significant role?. Journal of Physical Chemistry A. 116, pp. 3014 - 3022. 03/2012.
    23. Manuel A.V. Ribeiro da Silva; Ana I.M.C. Lobo Ferreira; Álvaro Cimas. Calorimetric and Computational Study of the Thermochemistry of Phenoxyphenols. Journal of Organic Chemistry. 76, pp. 3754 - 3764. 2011.
    24. Manuel A.V. Ribeiro da Silva; Ana I.M.C. Lobo Ferreira; Álvaro Cimas. Experimental and Computational Study on the molecular energetics of benzyloxyphenol Isomers. Journal of Chemical Thermodynamics. 43, pp. 1857 - 1864. 2011.
    25. Marie-Pierre Gaigeot; Álvaro Cimas; M. Seydou; J.-Y. Kim; S. Lee; Jean-Pierre Schermann. Proton transfer from the inactive gas-phase nicotine structure to the bioactive aqueous phase structure. Journal of the American Chemical Society. 132, pp. 18067 - 18077. 08/12/2010.
    26. Manuel A.V. Ribeiro da Silva; Joana I.T.A. Cabral; Álvaro Cimas. Experimental and computational study of the energetics of 5-and 6-aminoindazole. Journal of Chemical Thermodynamics. 42, pp. 1240 - 1247. 10/2010.
    27. Manuel A.V. Ribeiro da Silva; Manuel J.S. Monte; Ana I.M.C. Lobo Ferreira; Juliana A.S.A. Oliveira; Álvaro Cimas. A Combined Experimental and Computational Thermodynamic Study of Difluoronitrobenzene isomers. Journal of Physical Chemistry B. 114, pp. 12914 - 12925. 22/09/2010.
    28. Manuel A.V. Ribeiro da Silva; Manuel J.S. Monte; Ana I.M.C Lobo Ferreira; Juliana A.S.A. Oliveira; Álvaro Cimas. Experimental and Computational Thermodynamic Study of Three Monofluoronitrobenzene Isomers. Journal of Physical Chemistry B. 114, pp. 7909 - 7919. 17/06/2010.
    29. Álvaro Cimas; Marie-Pierre Gaigeot. DFT-MD and vibrational anharmonicities of a phosphorylated amino acid. Success and failure.Physical Chemistry Chemical Physics. 12, pp. 3501 - 3510. 2010.
    30. Álvaro Cimas; Inés Corral; Otilia Mó; Manuel Yáñez. Hydrogen bonding in electronically excited states: A comparison between formic acid dimer and its mono-substituted thioderivatives. Physical Chemistry Chemical Physics. 12, pp. 13037 - 13046. 2010.
    31. Álvaro Cimas; Philippe Maître; Gilles Ohanessian; Marie-Pierre Gaigeot. Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine. Journal of Chemical Theory and Computation. 5, pp. 2388 - 2400. 09/2009.
    32. Álvaro Cimas; T.S.A.J. de Boer; T. D. Vaden; L.C. Snoek; Marie-Pierre Gaigeot. Vibrational Spectra of Small Protonated Peptides from Finite Temperature MD simulations and IRMPD Spectroscopy. Journal of Chemical Theory and Computation. 5, pp. 1068 - 1078. 04/2009.
    33. Maria Besora; José Luis Carreón-Macedo; Álvaro Cimas; Jeremy Nöel Harvey. Reactivity of Iron tetracarbonyl: Understanding the role of spin-state changes in transition metal chemistry. Advances in Inorganic Chemistry. 61, pp. 573 - 623. 2009.
    34. Álvaro Cimas; José Antonio Gámez; Otilia Mó; Manuel Yáñez; Jean-Yves Salpin. Computational Study on the kinetics of the reaction between Ca2+ and Urea. Chemical Physics Letters. 456 - 4-6, pp. 156 - 161. 05/05/2008.
    35. Laura Largo; Álvaro Cimas; Pilar Redondo; Victor Manuel Rayón; Carmen Barrientos. Charged titanium-doped carbon clusters: Structures and energetics. International Journal of Mass Spectrometry. 266 - 1-3, pp. 50 - 61. 01/10/2007.
    36. Laura Largo; Álvaro Cimas; Pilar Redondo; Victor Manuel Rayón; Carmen Barrientos. Structure of small TiCn clusters: A theoretical study. Chemical Physics. 330 - 3, pp. 431 - 440. 21/11/2006.
    37. Álvaro Cimas; Victor Manuel Rayón; Carmen Barrientos; Massimiliano Aschi; José Ángel Sordo; Antonio Largo. Reaction of N(2D) atoms with bromomethyl radicals: A theoretical study. Chemical Physics. 328 (1-3), pp. 45 - 52. 29/09/2006.
    38. Álvaro Cimas; Antonio Largo. The reaction of nitrogen atoms with methyl radicals: Are spin-forbidden channels important?. The Journal of Physical Chemistry A. 110, pp. 10912 - 10920. 21/09/2006.
    39. Álvaro Cimas; Victor Manuel Rayón; Carmen Barrientos; Massimiliano Aschi; José Ángel Sordo; Antonio Largo. A computational study on the reaction of N(2D) atoms with CH2Cl radicals. Chemical Physics Letters. 422 (1-3), pp. 276 - 281. 28/04/2006.
    40. Álvaro Cimas; Victor Manuel Rayón; Massimiliano Aschi; Carmen Barrientos; José Ángel Sordo; Antonio Largo. On the reaction of Ground-State Nitrogen Atoms with Bromomethyl Radicals: a Computational Study. International Journal of Mass Spectrometry. 249-250, pp. 451 - 461. 01/03/2006.
    41. Álvaro Cimas; Victor Manuel Rayón; Massimiliano Aschi; Carmen Barrientos; José Ángel Sordo; Antonio Largo. Computational study on the reaction of N(2D) atoms with CH2F radicals: An example of a barrier-free reaction involving very high internal Energies. The Journal of Chemical Physics. 123, pp. 114312-1 - 114312-11. 15/09/2005.
    42. Álvaro Cimas; Victor Manuel Rayón; Massimiliano Aschi; Carmen Barrientos; José Ángel Sordo; Antonio Largo. A Computational Study on the reaction of Ground-State Nitrogen Atoms with Chloromethyl Radicals. The Journal of Physical Chemistry A. 109, pp. 6540 - 6548. 28/07/2005.
    43. Pilar Redondo; Carmen Barrientos; Álvaro Cimas; Antonio Largo. Structure and Stability of Small NaCn, NaCn+ and NaCn- Clusters: A Theoretical Study. The Journal of Physical Chemistry A. 108, pp. 212 - 224. 08/01/2004.
    44. Álvaro Cimas; Carmen Barrientos; Antonio Largo. Structure and Stability of BC2P Isomers: a theoretical study. Journal of Molecular Structure – Theochem. 633, pp. 57 - 65. 22/08/2003.
    45. Pilar Redondo; Carmen Barrientos; Álvaro Cimas; Antonio Largo. Theoretical Study of MgCn, MgCn+, MgCn-(n=2-7) Cyclic Clusters. The Journal of Physical Chemistry A. 107, pp. 6317 - 6325. 14/08/2003.
    46. Álvaro Cimas; Massimiliano Aschi; Carmen Barrientos; Victor Manuel Rayón; José Ángel Sordo; Antonio Largo. Computational Study on the kinetics of the reaction of N(4S) with CH2F. Chemical Physics Letters. 374, pp. 594 600. 18/06/2003.
    47. Pilar Redondo; Carmen Barrientos; Álvaro Cimas; Antonio Largo. Theoretical Study of MgCn, MgCn+, MgCn-(n=1-7) Open-Chain Clusters. The Journal of Physical Chemistry A. 107, pp. 4676 - 4682. 12/06/2003.
    48. Bibiana Menéndez; Victor Manuel Rayón; José Ángel Sordo; Álvaro Cimas; Carmen Barrientos; Antonio Largo. The reaction of N(4S) with CH2F: A Comparative ab Initio and DFT Study. The Journal of Physical Chemistry A. 105, pp. 9917 - 9925. 01/11/2001.
    49. Antonio Largo; Álvaro Cimas; Pilar Redondo; Carmen Barrientos. Theoretical Study of CnCl, CnCl+, CnCl- (n=1-7) Clusters. International Journal of Quantum Chemistry. 84, pp. 127 - 135. 15/07/2001.
    50. Carmen Barrientos; Álvaro Cimas; Antonio Largo. Structure and Stability of AlC2N Isomers: A Comparative ab Initio an DFT Study. The Journal of Physical Chemistry A. 105, pp. 6724 - 6728. 12/07/2001.
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