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Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics
Marwa Farag
,
Adolfo Bastida
,
Manuel Ruiz-Lopez
,
Gerald Monard
,
Francesca Ingrosso
Article dans une revue
hal-01964889v1
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Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces
J. Zhong
,
M. Kumar
,
J. Anglada
,
M. Martins-Costa
,
Manuel Ruiz-Lopez
,
et al.
Article dans une revue
hal-02267771v1
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Theoretical Investigation of the Photoexcited NO2 + H2O reaction at the Air-Water Interface and Its Atmospheric Implications
Marilia Martins‐costa
,
Josep Anglada
,
Joseph Francisco
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02354554v1
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Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols
B. Balta
,
G. Monard
,
M. Ruiz-Lopez
,
M. Antoine
,
A. Gand
,
et al.
Article dans une revue
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hal-01690787v1
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Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods
Antoine Marion
,
Gerald Monard
,
Manuel Ruiz-Lopez
,
Francesca Ingrosso
Article dans une revue
hal-01964863v1
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Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations
Marilia T.C. Martins-Costa
,
Manuel Ruiz-Lopez
Article dans une revue
hal-03040026v1
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Toward supramolecular chemistry in non-conventionnal solvents
Florence Dumarcay-Charbonnier
,
Francesca Ingrosso
,
Gwendal Kevern
,
Danielle Barth
,
Alain Marsura
,
et al.
5th European Cyclodextrin Conference, Oct 2017, Lisbon, Portugal
Communication dans un congrès
hal-03323752v1
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Triplet state promoted reaction of SO 2 with H 2 O by competition between proton coupled electron transfer (pcet) and hydrogen atom transfer (hat) processes
Josep Anglada
,
Marilia Martins-Costa
,
Josep Francisco
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02267767v1
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Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM:QM Computations
Volkan Fındık
,
Betül Tuba Varınca Gerçik
,
Öykü Sinek
,
Safiye Sağ Erdem
,
Manuel F. Ruiz-Lopez
Article dans une revue
hal-03795582v1
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Extension of the composite CBS-QB3 method to singlet diradical calculations.
Baptiste Sirjean
,
René Fournet
,
Pierre-Alexandre Glaude
,
M.F. Ruiz-Lopez
Chemical Physics Letters, 2007, 435, pp.152-156
Article dans une revue
hal-00140043v1
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Electron momentum spectroscopy of the valence orbitals of the water molecule in gas and liquid phase: a comparative study
H. Hafied
,
A. Eschenbrenner
,
C. Champion
,
M. F. Ruiz-Lopez
,
C. Dal Capello
,
et al.
Chemical Physics Letters, 2007, 439, pp.55-59
Article dans une revue
hal-00212152v1
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A density functional study of pseudotetrahedral metal-nitrosyl complexes
F. Bohr
,
H. Chermette
,
M.F. Ruiz-Lopez
International Conference on the Applications of the Density Functional Theory in Chemistry and Physics 5, Sep 1993, Como, Italy. pp.1039-1049
Communication dans un congrès
in2p3-00012960v1
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Modeling Solvation in Supercritical CO2
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964857v1
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Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations
Carlos Bistafa
,
Yukichi Kitamura
,
Marilia Martins-Costa
,
Masataka Nagaoka
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02267772v1
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Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964855v1
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Theoretical Study of the Thermal Decomposition of a Jet Fuel Surrogate
Baptiste Sirjean
,
Olivier Herbinet
,
Pierre-Alexandre Glaude
,
M.F. Ruiz-Lopez
,
René Fournet
Twelfth International Conference On Numerical Combustion, Mar 2008, Monterey, United States
Communication dans un congrès
hal-00377567v1
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Photochemistry of SO 2 at the Air–Water Interface: A Source of OH and HOSO Radicals
Marilia Martins-Costa
,
Josep Anglada
,
Josep Francisco
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02267747v1
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RELATIVE ENERGY DIAGRAM OF THE LOWEST UNOCCUPIED MOLECULAR ORBITALS OF OXO-, THIO- AND SELENO-VANADIUM (IV) PORPHYRINS, AS INFERRED FROM COMBINED XANES AND ESR DATA
M. Ruiz-Lopez
,
D. Rinaldi
,
C. Esselin
,
J. Goulon
,
J. Poncet
,
et al.
Article dans une revue
istex
jpa-00226019v1
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Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory
Marilia Martins-Costa
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02267744v1
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A theoretical investigation of the CO2-philicity of amides and carbamides
Luis Miguel Azofra
,
Muhannad Altarsha
,
Manuel Ruiz-Lopez
,
Francesca Ingrosso
Article dans une revue
hal-02105644v1
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Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling
Marilia Martins-Costa
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02267741v1
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The atmospheric oxidation of CH 3 OOH by the OH radical: the effect of water vapor
Josep Anglada
,
Ramon Crehuet
,
Marilia Martins-Costa
,
Josep Francisco
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02267739v1
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Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis
Volkan Findik
,
Manuel F. Ruiz-Lopez
,
Safiye Sağ Erdem
Article dans une revue
hal-03412661v1
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Ionization of thymine by electron impact: investigation of inner shell orbitals
Claude Dal Cappello
,
Z. Rezkallah
,
S. Houamer
,
Isabelle Charpentier
,
A. C. Roy
,
et al.
Article dans une revue
istex
hal-01501656v1
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Dipole and quadrupole polarizabilities of the water molecule as a function of geometry
Oleksandr Loboda
,
Francesca Ingrosso
,
Manuel Ruiz-Lopez
,
Heribert Reis
,
Claude Millot
Article dans une revue
istex
hal-01964858v1
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Theoretical insights on electron donor–acceptor interactions involving carbon dioxide
Emilio San-Fabián
,
Francesca Ingrosso
,
Alexandrine Lambert
,
Margarita I. Bernal-Uruchurtu
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964890v1
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Computer simulation of reactions in β-cyclodextrin molecular reactors: transition state recognition
Violeta Yeguas
,
Ramón López
,
Alexandrine Lambert
,
Gerald Monard
,
Manuel Ruiz-Lopez
Article dans une revue
istex
hal-02278883v1
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What is the effective dielectric constant in a β-cyclodextrin cavity? Insights from Molecular Dynamics simulations and QM/MM calculations
Alexandrine Lambert
,
Violeta Yeguas
,
Gerald Monard
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02278880v1
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Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy
Lorraine Malaspina
,
Erna K. Wieduwilt
,
Justin Bergmann
,
Florian Kleemiss
,
Benjamin Meyer
,
et al.
Article dans une revue
hal-02324019v1
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Photosensitization mechanisms at the air–water interface of aqueous aerosols
Marilia Martins-Costa
,
Josep Anglada
,
Joseph Francisco
,
Manuel F. Ruiz-Lopez
Article dans une revue
hal-03795546v1
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