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Ruiz-Lopez Manuel

Homepage of Manuel F. Ruiz-Lopez, CNRS, Nancy



Dr. Manuel F. Ruiz-Lopez

CNRS Research Director
Theoretical Chemistry and Biochemistry

University of Lorraine, CNRS
Nancy, France.

e-mail :

Tel : +33- 383684378 Fax +33- 383684371

Mailing address
SRSMC, University of Lorraine
Boulevard des Aiguillettes, BP 70239
54506 Vandoeuvre-lès-Nancy Cedex, France.



Research interests

  • Theoretical study of chemical reactions in solution and at aqueous interfaces

We study the mechanisms of chemical reactions occurring in complex molecular environments. We are interested in the understanding of solvation phenomena at the air-water and water-hydrophobic interfaces, as well as in non-conventional solvents and supercritical fluids such as CO2. We use advanced computational techniques that combine Quantum Chemistry and Statistical Mechanics methods (see below). The main fields of application are Green Chemistry, Environmental and Atmospheric Chemistry, Pharmaceutical Sciences and Biotechnologies. Recent work in the group has focused on the photochemistry of ozone and the properties of related reactive oxygen species (ROS) at the air/water interface, which are relevant to understand the role of cloud cloudwater droplets on the overall oxidizing capacity of the troposphere. We have also studied the solvation strength of supercritical CO2, and more specifically the possibility to develop new solubilisants based on the concepts of supramolecular chemistry.

  • Development of multi-scale simulation methods : the QM/MM approach

The development of multiscale approaches that consider different levels of accuracy in the description of large molecular systems is a very active field of research. A quite simple approach that can be used to describe a solute in a solvent is the so-called implicit or continuum model.  The group pionered the development of such models, which have now opened the door to electronic structure calculations of solvated molecules and have become a standard tool in theoretical chemistry. A more elaborated approach is the so-called QM/MM scheme, first developed by the Nobel Prize laureates Martin Karplus, Michael Levitt and Arieh Warshel. We developed the first ab initio version of this method and implemented the rare event technique in Molecular Dynamics to study chemical processes in solution (see movie below). Our present work focuses on developing related multiscale approaches that assume different quantum levels and scalable algorithms for modern massively parallel supercomputers.

  • Some recent papers

Chem. Eur. J., 22, 2972–2979 (2016)

Driving Forces Controlling Host–Guest Recognition in Supercritical Carbon Dioxide Solvent : Supercritical carbon dioxide, an environmentally friendly medium, is promising as an alternative to traditional organic solvents. However, polar molecules and high molar mass compounds are often poorly soluble in supercritical carbon dioxide. The first host–guest complex obtained in such a solvent is discussed herein, together with an analysis of the driving forces for the formation of supramolecular structures and suggestions for possible applications to fix solubility issues.

Accounts Chem. Res., 48, 575-583 (2015)

Oxidation reactions are ubiquitous and play key roles in the chemistry of the atmosphere, in water treatment processes, and in aerobic organisms. Ozone, hydrogen peroxide, hydrogen polyoxides, hydroxyl and hydroperoxyl radicals, superoxide and ozonide anions are the primary oxidants in these systems. They are commonly classified as reactive oxygen species (ROS). Despite the apparent large differences in terms of molecular composition, concentration, and thermodynamic conditions that exist between atmospheric, environmental, and biological systems, the underlying chemistry has many similarities, which leads to interconnected reaction mechanisms. Much of this information is available in the literature but is scattered across the different communities. This Account brings all of this data together in one place with the aim of reviewing and examining common chemistry connections.

Proc. Natl. Acad. Sci. USA, 111, 11618–
11623 (2014)

In this paper, we have shown that the photolysis of Ozone is significantly enhanced when ozone interacts with water molecules at the air-water interface. We have also shown that the formation of hydroxyl radicals (OH, the so-called detergent of the atmosphere) is accelerated by 3-4 orders of magnitude. These results suggest therefore that the surface of cloud water droplets can influence the overall oxidizing capacity of the troposphere on a global scale.

Some press releases :
French CNRS Institut of Chemistry (in French)
ABC (in Spanish)
La Vanguardia (in Spanish)
Scientific American (in English)
Chemistry World (in English)

Angew. Chem. Int. Ed., 51, 5413 (2012)

Chemistry at the air–water interface of atmospherically relevant radicals is different from both bulk and gas phase. The effective ionic dissociation constant of the HO2 radical and the redox potential of the O2- radical are lower at the water surface than in bulk water.


J. Am. Chem. Soc.,134, 11821 (2012)
Spotlight on JACS

Computer simulations predict that formaldehyde, a typical volatile organic compound, accumulates at the air–water interface. When there, it reacts more readily with free radicals such as HO2 than either in gas phase or bulk.
































Curriculum Vitae

  • Academic positions
    2007- present CNRS Research Director 1st class
    1997-2007 CNRS Research Director 2nd class
    1984-1997 CNRS Research assistant
    1981-1984 Assistant professor at the Universities Nancy I and II
  • Education
    1981-1985 PhD, University of Nancy I, France.
    1980-1981 Master in Physical Chemistry (D.E.A.), University of Nancy I, France.
    1978-1980 Master in Quantum Chemistry, Autonomous University of Madrid, Spain.
    1973-1978 Bachelor in Chemistry, Autonomous University of Madrid
  • Research record
    Scientific production : 222 papers in peer reviewed journals
    h-index factor : h=37
    Invitation to conferences and institutions : 98 invited talks
    Other publications : 6 book chapters
    Editor of several special issues in the following journals : Theoretical Chemistry Accounts, Theochem, Computational and Theoretical Chemistry
  • Academic duties
    Member of the executive committee of Jean Barriol Institute, since 2004​
    Chargé de Mission, Jean Barriol Institute, since 2004​
    ​Elected member of the Molecular Chemistry & Physics Centre Council - University of Lorraine, since 2011
  • Honors and awards​
    Research Excellence Award of the CNRS, 2010 and 2015​
    Member of the expert panels at the French Ministry of Education and Research, since 2008
    Board member of the French Chemical Society - Chemical Physics Division​
    WATOC assistant-treasurer (World Association of Theoretical and Computational Chemists) 95/96
    CESCA fellow (Universitat Autonoma de Barcelona, Spain), 1994​
    Major of the DEA in Physical Chemistry, University of Nancy, 1981
    French Government fellow, 1980-1981



Joseph S. Francisco, Purdue University, Indiana, USA
Josep Anglada, CSIC, Barcelona, Spain
Margarita I. Bernal, Autonomous University of Morelos State, Cuernavaca, Mexico
Ramon Lopez and Isabel Menéndez, University of Oviedo, Spain
Emilio San Fabián, University of Alicante, Spain
Aurora Muñóz, University of Badajoz, Spain
Frédérique Battin-Leclerc & René Fournet, ENSIC, Nancy
Antonio Oliva, University of Barcelona, Spain
Zohra Ben Lakhdar, University of Tunis, Tunisia
Leonid Gorb, Jackson State University, USA
Guy Branlant, University of Nancy I, France
Claude dal Cappello, University of Metz, France
Viktorya Aviyente, Bosphorous University, Istanbul, Turkey
Tereza Varnali, Bosphorous University, Istanbul, Turkey
Samuel Nsikabaka, University of Brazzaville, Republic of the Congo
Javier Luque, University of Barcelona, Spain
Manuel A. Aguilar, University of Badajoz, Spain
Denis Patou, ELF-Atochem, Pau, France
Véronique Lamare, CEA, Cadarache, France
Tomás Sordo, University of Oviedo, Spain
Enrique Sánchez-Marcos, University of Seville, Spain
Juan Bertrán, University of Barcelona, Spain
José Antonio Mayoral, University of Zaragoza, Spain
José Ignacio García, University of Zaragoza, Spain
Rino Natoli, CNR, Frascati, Italie
Joaquín García, University of Zaragoza, Spain
José Goulon, ESRF, Grenoble, Francia


Please send me an e-mail with any updated information

Graduate students

Nourredine Rguini (PhD 1986-1988)
Réza Faiez (PhD 1986-1992)
Frédéric Bohr (PhD 1990-1993) Professor at University of Reims Champagne-Ardenne, France
Xavier Assfeld (PhD 1991-1994) Professor at University of Lorraine, France
Serge Antonczak (PhD 1992-1995) Professor at University of Nice, France
Yannick Jeanvoine (Master 1993-1994) Associated Professor, University of Evry-Val-d’Essone, France
Jérôme Garapon (Master 1994-1995)
Bruno Finance (Master 1995-1996)
Guosheng Li (PhD 1995-1998)
Laurent Petitjean (PhD 1995-1998) Researcher at Michelin, France
Philippe Aplincourt (PhD 1996-1999) High-school teacher, France
Jérôme Golebiowski (PhD 1997-2000) Professor at University of Nice, France
Stéphanie Chalmet (PhD 1997-2000) High-school teacher, France
Walid Harb (PhD 1999-2003) Professor at University of Kaslik, Lebannon
Saron Catak (PhD 2003-2007) Researcher at Singenta, Stein, Switzerland
Baptiste Sirjean (PhD 2004-2007) CNRS Researcher, ENSIC, Nancy, France
Hassan Khartabil (PhD 2004-2008) Associate Professor University of Reims Champagne-Ardenne
Eddy Thiriot (PhD 2004-2009) Researcher at IRSN, Villeneuve D’Ascq, France
Nasséra Benbrahim (PhD 2004-2008) Associate Professor University of Djillali Liabes, Algeria
Jefferson Mendez (European Master, 2010-2011)
Luis Miguel Azofra (European Master, 2011-2012)
Francisco Fernández (European Master, 2011-2012)
Benjamin Meyer (PhD 2013-)

PhD students from other Universities, research stays in Nancy

María Concepción Sánchez, University of Zaragoza, Spain (1993)
Luis Salvatella, University of Zaragoza, Spain (1993)
Guillermo Roa, University of San Sebastián, Spain (1994)
Dimas Suárez, University of Oviedo, Spain (1995)
Emma del Río, University of Oviedo, Spain (1997)
Natalia Díaz, University of Oviedo, Spain (1998)
María Elena Martín, University of Badajoz, Spain (1999)
Sergio Marti, University of Castellon, Spain, (2000)
Aylin Konuklar, University of Bosphore, Turquie (2000, 2002)
Alex Soriano, University of Valencia, Spain (2002)
Carles Curutchet, University of Barcelona, Spain (2002)
José Luis Gutierrez, Autonomous University of Madrid, Spain (2003)
Natalie Iché, University of Toulouse, France (2003, 2004)
Ignacio Fernández, University of Badajoz, Spain (2004)
Alejandro Mansergas, University of Barcelone, Spain (2004)
Oscar Arillo, UNEM, Cuernavaca, Mexico (2005)
Salama Omar, Autonomous University of Madrid, Spain (2005)
Violeta Yeguas, University of Oviedo, Spain (2006)
Alexandr Isayev, Jackson University, USA (2006)
Olfa Ouni, University of Tunis, Tunisia (2011)
Jefferson Mendez, University of Oviedo, Spain (2011)

Postdoctoral fellows

Ramón López (1994-1995) Professor at the University of Oviedo, Spain
Ignacio Tuñon (1995) Professor at the University of Valencia, Spain
Martin Strnad (1995-1996)
Luis Salvatella (1996-1998) Professor at the University of Zaragoza, Spain
Margarita I. Bernal (1998-1999) Professor at UNEM, Cuernavaca, Mexico
Catherine Boiteux (2000-2002) Assistant Professor, France
Regla Ayala (2003) Assistant Professor at the University of Seville, Spain
Bulent Balta (2003-2005) Assistant Professor at Istanbul Technical University, Turkey
Salama Omar (2005)
Gaétan Weck (2005-2006)
Erij Ben Fredj () Assistant Professor at the University of Tunis, Tunisia
Marius Retegan () Researcher at Max Planck Institute for Chemical Energy Conversion, Germany
Violeta Yeguas (2010-2011) Researcher at University of Burgos, Spain.
Javier Gonzalez (2011-2012)
Muhannad Altarsha (2011-2013)

Undergraduate students

Pierre Mutzenhardt (1988) 
Françoise Rogalewicz (1994)
Jeremy Fidelak, (2002)
Renaud Le Guernic (2002)
Vanessa Janin

High-school students

Antoine Tavenaux (2001)
Paul Thillier (2006)
Clément Balzani-Matulik (2008)
Félix Ledru (2011)




Pavel, I. - A., Prazeres, S. F., Montalvo, G., Garcia-Ruiz, C., Nicolas, V., Celzard, A., Dehez, F., CANABADY-ROCHELLE, laetitia, Canilho, N., & Pasc, A. (2017). Effect of meso vs macro-size of hierarchical porous silica on the adsorption and activity of immobilized β-galactosidase. Langmuir, .
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Ingrosso, F., Altarsha, M., Dumarçay, F., Kevern, G., Barth, D., Marsura, A., & Ruiz-López, M. F. (2016). Inside Back Cover: Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent (Chem. Eur. J. 9/2016). Chemistry – A European Journal, 22(9), 2183.
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Loboda, O., Ingrosso, F., Ruiz-López, M. F., Reis, H., & Millot, C. (2016). Dipole and quadrupole polarizabilities of the water molecule as a function of geometry: FULL PAPER. Journal of Computational Chemistry, .
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Loboda, O., Ingrosso, F., Ruiz-López, M. F., Szalewicz, K., & Millot, C. (2016). Geometry-dependent distributed polarizability models for the water molecule. The Journal of Chemical Physics, 144(3), 034304.
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Farag, M. H., Ruiz-López, M. F., Bastida, A., Monard, G., & Ingrosso, F. (2015). Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme. J. Phys. Chem. B, 119(29), 9056–9067.
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Anglada, J. M., Martins-Costa, M., Ruiz-López, M. F., & Francisco, J. S. (2014). Spectroscopic signatures of ozone at the air–water interface and photochemistry implications. PNAS, 111(32), 11618–11623.
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Farag, M. H., Bastida, A., Ruiz-López, M. F., Monard, G., & Ingrosso, F. (2014). Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics. J. Phys. Chem. B, 118(23), 6186–6197.
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Marion, A., Monard, G., Ruiz-López, M. F., & Ingrosso, F. (2014). Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods. The Journal of Chemical Physics, 141(3), 034106.
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Méndez-Hurtado, J., Isabel Menéndez, M., López, R., & Ruiz-López, M. F. (2014). An ab initio analysis of the structure of l-tryptophan tautomers in microhydrated environments, in water and in hydrophobic solvents. Computational and Theoretical Chemistry, 1034, 17–25.
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Muñoz-Losa, A., Martins-Costa, M. T. C., Ingrosso, F., & Ruiz-López, M. F. (2014). Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO2. Molecular Simulation, 40(1-3), 154–159.
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Richard, M., Felten, A. - S., Didierjean, C., Ruiz-Lopez, M., Chapleur, Y., & Pellegrini-Moise, N. (2014). Toward Bis C,C-Glycosyl Compounds and Anomeric γ-Glycoamino Acids through Michael Addition Reaction of Nitromethane on Z/E Push-Pull Sugar Olefins. Eur. J. Org. Chem., 2014(33), 7364–7376.
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San Fabian, E., Ingrosso, F., Lambert, A., Bernal-Uruchurtu, M., & Ruiz-López, M. F. (2014). Theoretical insights on electron donor-acceptor interactions involving carbon dioxide. Chem. Phys. Lett., 601, 98–102.
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Selmeczi, K., Joly, J. - P., Allali, M., Yeguas, V., Henry, B., & Ruiz-Lopez, M. (2014). Evolution of the Coordination-Sphere Symmetry in Copper(II), Nickel(II), and Zinc(II) Complexes with N,N′-Double-Armed Diaza-Crown Ethers: Experimental and Theoretical Approaches. Eur. J. Inorg. Chem., 2014(29), 4934–4945.
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Altarsha, M., Yeguas, V., Ingrosso, F., Lopez, R., & Ruiz-Lopez, M. F. (2013). A Taste for Chiral Guests: Investigating the Stereoselective Binding of Peptides to β-Cyclodextrins. J. Phys. Chem. B, 117(11), 3091–3097.
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Anglada, J. M., Hoffman, G. J., Slipchenko, L. V., Martins-Costa, M. T. C., Ruiz-Lopez, M. F., & Francisco, J. S. (2013). The Atmospheric Significance of Water Clusters and Ozone-Water Complexes. J. Phys. Chem. A, 117(40), 10381–10396.
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Cappello, C. D., Rezkallah, Z., Houamer, S., Charpentier, I., Roy, A. C., Hervieux, P. A., & Ruiz-Lopez, M. F. (2013). Ionization of thymine by electron impact: investigation of inner shell orbitals. Eur. Phys. J. D, 67(6), 1–5.
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Martins-Costa, M. T. C., & Ruiz-Lopez, M. F. (2013). Amino Acid Capture by Aqueous Interfaces. Implications for Biological Uptake. J. Phys. Chem. B, 117(41), 12469–12474.
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Miguel Azofra, L., Altarsha, M., Ruiz-Lopez, M. F., & Ingrosso, F. (2013). A theoretical investigation of the CO2-philicity of amides and carbamides. Theor. Chem. Acc., 132(4), 1–9.
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Novoa, J. J., & Ruiz-Lopez, M. F. (2013). Preface to the ESPA-2012 special issue. Theor Chem Acc, 132(6), 1–4.
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Oliva, A., Henry, B., & Ruiz-Lopez, M. F. (2013). Insights on peptide backbone N-H acidity: Structure of anions, hydration effects. Chem. Phys. Lett., 561, 153–158.
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Altarsha, M., Ingrosso, F., & Ruiz-López, M. F. (2012). Cavity Closure Dynamics of Peracetylated β-Cyclodextrins in Supercritical Carbon Dioxide. J. Phys. Chem. B, 116(13), 3982–3990.
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Altarsha, M., Ingrosso, F., & Ruiz-Lopez, M. F. (2012). A New Glimpse into the CO2-Philicity of Carbonyl Compounds. ChemPhysChem, 13(14), 3397–3403.
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Anglada, J. M., Torrent-Sucarrat, M., Ruiz-Lopez, M. F., & Martins-Costa, M. (2012). Is the HO4− Anion a Key Species in the Aqueous-Phase Decomposition of Ozone? Chemistry – A European Journal, 18(42), 13435–13445.
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Cord, M., Husson, B., Lizardo Huerta, J. C., Herbinet, O., Glaude, P. - A., Fournet, R., Sirjean, B., Battin-Leclerc, F., Ruiz-Lopez, M., Wang, Z., Xie, M., Cheng, Z., & Qi, F. (2012). Study of the Low Temperature Oxidation of Propane. J. Phys. Chem. A, 116(50), 12214–12228.
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Cord, M., Sirjean, B., Fournet, R., Tomlin, A. S., Ruiz-Lopez, M. F., & Battin-Leclerc, F. (2012). Improvement of the Modelling of the Low-Temperature Oxidaton of N-Butane – Study of the Primary Reactions. J. Phys. Chem. A, 116(24), 6142–6158.
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Dal Cappello, C., Charpentier, I., Houamer, S., Hervieux, P. A., Ruiz-Lopez, M. F., Mansouri, A., & Roy, A. C. (2012). Triple-differential cross sections for the ionization of thymine by electrons and positrons. Journal of Physics B: Atomic, Molecular and Optical Physics, 45(17), 175205.
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Derbel, N., Clarot, I., Mourer, M., Regnouf-de-Vains, J. - B., & Ruiz-López, M. F. (2012). Intramolecular Interactions versus Hydration Effects on p-Guanidinoethyl-phenol Structure and pKa Values. The Journal of Physical Chemistry A, 116(37), 9404–9411.
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Martins-Costa, M. T. C., Anglada, J. M., Francisco, J. S., & Ruiz-Lopez, M. F. (2012). Reactivity of Atmospherically Relevant Small Radicals at the Air-Water Interface. Angewandte Chemie International Edition, 51(22), 5413–5417.
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Martins-Costa, M. T. C., Anglada, J. M., Francisco, J. S., & Ruiz-Lopez, M. F. (2012). Reactivity of Volatile Organic Compounds at the Surface of a Water Droplet. J. Am. Chem. Soc., 134(28), 11821–11827.
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Ouni, O., Derbel, N., Jaïdane, N., & Ruiz-López, M. F. (2012). The K+ hydration shell structure in non-polar and low-polar environments. Computational and Theoretical Chemistry, 990, 209–213.
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Dal Cappello, C., Rezkallah, Z., Houamer, S., Charpentier, I., Hervieux, P. A., Ruiz-Lopez, M. F., Dey, R., Roy, & A. C. (2011). Second-order Born approximation for the ionization of molecules by electron and positron impact. Physical Review A, .
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Ingrosso, F., Monard, G., Farag, M. - H., Bastida, A., & Ruiz-López, M. - F. (2011). Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution. Journal Of Chemical Theory and Computation, 7(6), 1840–1849.
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Lambert, A., Yeguas, V., Monard, G., & Ruiz-López, M. F. (2011). What is the effective dielectric constant in a beta-cyclodextrin cavity? Insights from molecular dynamics simulations and QM/MM calculations. Computational and Theoretical Chemistry, .
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Mansergas, A., González, J., Ruiz-López, M., & J. M. Anglada, J. M. (2011). The Gas Phase Reaction of Carbonyl Oxide with Hydroxyl Radical in Presence of Water Vapor. A Theoretical Study on the Reaction Mechanism. Computational and Theoretical Chemistry, .
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Martins-Costa, M. T. C., & Ruiz-Lopez, M. F. (2011). Simulation of Amino Acid Diffusion Across Water/Hydrophobic Interfaces. Physical Chemistry Chemical Physics, .
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Thiriot, E., Monard, G., Boschi-Muller, S., Branlant, G., & Ruiz-López, M. F. (2011). Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation. Theor Chem Acc, .
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Torrent-Sucarrat, M., Ruiz-Lopez, M. F., Martins-Costa, M., Francisco, J. S., & Anglada, J. M. (2011). Protonation of Water Clusters Induced by Hydroperoxyl Radical Surface Adsorption. Chemistry-A European Journal, 17(18), 5076–5085.
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Yeguas, V., Altarsha, M., Monard, G., López, R., & Ruiz-López, M. F. (2011). Peptide binding to β-cyclodextrins: structure, dynamics, energetics and electronic effects. Journal Of Physical Chemistry A, .
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De Oliveira, E. B., Humeau, C., Maia, E. R., Chebil, L., Ronat, E., Monard, G., Ruiz-Lopez, M. F., Ghoul, M., & Engasser, J. M. (2010). An approach based on Density Functional Theory (DFT) calculations to assess the Candida antarctica lipase B selectivity in rutin, isoquercitrin and quercetin acetylation. Journal of Molecular Catalysis B-Enzymatic, 66(3-4), 325–331.
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Friant-Michel, P., & Ruiz-Lopez, M. F. (2010). Glycine Dimers: Structure, Stability, and Medium Effects. ChemPhysChem, 11(16), 3499–3504.
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Khartabil, H. K., Gros, P. C., Fort, Y., & Ruiz-López, M. F. (2010). Metalation of Pyridines with nBuLi−Li−Aminoalkoxide Mixed Aggregates: The Origin of Chemoselectivity. Journal of the American Chemical Society, 132(7), 2410–2416.
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Martins-Costa, M., Anglada, J. M., & Ruiz-López, M. F. (2010). Structure, stability, and dynamics of hydrogen polyoxides. Int. J. Quantum Chem., , n/a-n/a-n/a-n/a.
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Retegan, M., Martins-Costa, M., & Ruiz-Lopez, M. F. (2010). Free energy calculations using dual-level Born-Oppenheimer molecular dynamics. Journal Of Chemical Physics, 133(6).
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Ruiz-Lopez, M. F., & Fredj, A. B. (2010). Theoretical study of chlorophyll a hydrates formation in aqueous organic solvents. J Phys Chem B, 114(1), 681–687.
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Yeguas, V., Lopez, R., Lambert, A., Monard, G., & Ruiz-Lopez, M. F. (2010). Computer simulation of reactions in β-cyclodextrin molecular reactors: transition state recognition. Org. Biomol. Chem., 8(19), 4346–4355.
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Chapitres de Livre


Anglada, J. M., & Ruiz-Lopez, M. F. (2011). Theoretical chemistry of atmospheric processes. Foreword. In Computational and Theoretical Chemistry (Vol. 965, p. 247).
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