Recherche - Archive ouverte HAL

73 résultats

	Pour les 73 documents Envoyer sur ORCID RSS ATOM Exporter BibTeX XML-TEI CSV RTF EndNote PDF HTML Export avancé	Page : Page précédente 1 2 3 Page suivante	triés par Pertinence Auteur A→Z Auteur Z→A Titre A→Z Titre Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante

		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 Journal of Chemical Information and Modeling, In press, ⟨10.1021/acs.jcim.2c00569⟩ Article dans une revue hal-03795582v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Physical Chemistry Chemical Physics, 2019, 21 (19), pp.9779-9784. ⟨10.1039/c9cp01105f⟩ Article dans une revue hal-02267767v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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. Journal de Physique Colloques, 1986, 47 (C8), pp.C8-637-C8-640. ⟨10.1051/jphyscol:19868120⟩ Article dans une revue istex jpa-00226019v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2013, 67 (6), ⟨10.1140/epjd/e2013-40081-x⟩ Article dans une revue istex hal-01501656v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis Volkan Findik , Manuel F. Ruiz-Lopez , Safiye Sağ Erdem Organic & Biomolecular Chemistry, 2021, ⟨10.1039/d1ob01963e⟩ Article dans une revue hal-03412661v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (4), ⟨10.1007/s00214-017-2078-y⟩ Article dans une revue hal-02267744v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling Marilia Martins-Costa , Manuel Ruiz-Lopez Journal of Computational Chemistry, 2017, 38 (10), pp.659-668. ⟨10.1002/jcc.24723⟩ Article dans une revue hal-02267741v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Physical Chemistry Chemical Physics, 2017, 19 (19), pp.12331-12342. ⟨10.1039/c7cp01976a⟩ Article dans une revue hal-02267739v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		A theoretical investigation of the CO2-philicity of amides and carbamides Luis Miguel Azofra , Muhannad Altarsha , Manuel Ruiz-Lopez , Francesca Ingrosso Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 132 (4), ⟨10.1007/s00214-012-1326-4⟩ Article dans une revue hal-02105644v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of the American Chemical Society, 2018, 140 (39), pp.12341-12344. ⟨10.1021/jacs.8b07845⟩ Article dans une revue hal-02267747v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations Carlos Bistafa , Yukichi Kitamura , Marilia Martins-Costa , Masataka Nagaoka , Manuel Ruiz-Lopez Journal of Chemical Theory and Computation, 2019, 15 (8), pp.4615-4622. ⟨10.1021/acs.jctc.9b00362⟩ Article dans une revue hal-02267772v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Modeling Solvation in Supercritical CO2 Francesca Ingrosso , Manuel Ruiz-Lopez ChemPhysChem, 2017, 18 (19), pp.2560-2572. ⟨10.1002/cphc.201700434⟩ Article dans une revue hal-01964857v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide Francesca Ingrosso , Manuel Ruiz-Lopez Journal of Physical Chemistry A, 2018, 122 (6), pp.1764-1770. ⟨10.1021/acs.jpca.7b11853⟩ Article dans une revue hal-01964855v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols B. Balta , G. Monard , M. Ruiz-Lopez , M. Antoine , A. Gand , et al. Journal of Physical Chemistry A, 2006, 110 (24), pp.7628 - 7636. ⟨10.1021/jp0573036⟩ Article dans une revue istex hal-01690787v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations Marilia T.C. Martins-Costa , Manuel Ruiz-Lopez ChemPhysChem, 2020, 21 (20), pp.2263-2271. ⟨10.1002/cphc.202000652⟩ Article dans une revue hal-03040026v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces J. Zhong , M. Kumar , J. Anglada , M. Martins-Costa , Manuel Ruiz-Lopez , et al. Annual Review of Physical Chemistry, 2019, 70 (1), pp.45-69. ⟨10.1146/annurev-physchem-042018-052311⟩ Article dans une revue hal-02267771v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Journal of Physical Chemistry B, 2014, 118 (23), pp.6186-6197. ⟨10.1021/jp500304z⟩ Article dans une revue hal-01964889v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods Antoine Marion , Gerald Monard , Manuel Ruiz-Lopez , Francesca Ingrosso Journal of Chemical Physics, 2014, 141 (3), pp.034106. ⟨10.1063/1.4886655⟩ Article dans une revue hal-01964863v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Chemistry - A European Journal, 2019, 25 (61), pp.13899-13904. ⟨10.1002/chem.201902769⟩ Article dans une revue hal-02354554v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Foreword to the special issue on the “Electronic Structure: Principles and Applications (ESPA 2016)” Conference Manuel Ruiz-Lopez , Juan Andres Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (11), ⟨10.1007/s00214-017-2136-5⟩ Article dans une revue hal-02267735v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Theoretical Study of the Thermal Decomposition of a Jet Fuel Surrogate Baptiste Sirjean , Olivier Herbinet , Pierre-Alexandre Glaude , M.F. Ruiz-Lopez , René Fournet Spring 2008 Meeting, Western States Section/The Combustion Institute, Mar 2008, Los Angeles, United States. CD Rom du congrès, 19 p., Paper #08-S11 Communication dans un congrès hal-00377675v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		The Aqueous Surface as an Efficient Transient Stop for the Reactivity of Gaseous NO2 in Liquid Water Marilia Martins-Costa , Josep Anglada , Joseph Francisco , Manuel Ruiz-Lopez Journal of the American Chemical Society, 2020, 142 (50), pp.20937-20941. ⟨10.1021/jacs.0c10364⟩ Article dans une revue hal-03067680v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials Carlos Bistafa , Yukichi Kitamura , Marilia Martins-Costa , Masataka Nagaoka , Manuel Ruiz-Lopez Journal of Chemical Theory and Computation, 2018, 14 (6), pp.3262-3271. ⟨10.1021/acs.jctc.8b00271⟩ Article dans une revue hal-02267748v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		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 Katalin Selmeczi , Jean-Pierre Joly , Mustapha Allali , Violeta Yeguas , Bernard Henry , et al. European Journal of Inorganic Chemistry, 2014, 29, pp.4934-4945. ⟨10.1002/ejic.201402432⟩ Article dans une revue istex hal-01494411v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More
		Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations. Baptiste Sirjean , Pierre-Alexandre Glaude , M.F. Ruiz-Lopez , René Fournet Journal of Physical Chemistry A, 2006, 110 (46), pp.12693-12704 Article dans une revue hal-00140136v1	Envoyer sur ORCID Exporter BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite Export avancé Partager Gmail Facebook X LinkedIn More

Filtrer vos résultats

Mechanistic Investigation of Lysine-Targeted Covalent Inhibition of PI3Kδ via ONIOM QM:QM Computations

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

Electron momentum spectroscopy of the valence orbitals of the water molecule in gas and liquid phase: a comparative study

Extension of the composite CBS-QB3 method to singlet diradical calculations.

Toward supramolecular chemistry in non-conventionnal solvents

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

Ionization of thymine by electron impact: investigation of inner shell orbitals

Mechanistic insights into lysine-targeting covalent inhibition through a theoretical study of ester aminolysis

Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory

Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling

The atmospheric oxidation of CH 3 OOH by the OH radical: the effect of water vapor

A theoretical investigation of the CO2-philicity of amides and carbamides

A density functional study of pseudotetrahedral metal-nitrosyl complexes

Photochemistry of SO 2 at the Air–Water Interface: A Source of OH and HOSO Radicals

Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics Simulations

Modeling Solvation in Supercritical CO2

Theoretical Study of the Thermal Decomposition of a Jet Fuel Surrogate

Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide

Theoretical Study of the Reduction Mechanism of Sulfoxides by Thiols

Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations

Atmospheric Spectroscopy and Photochemistry at Environmental Water Interfaces

Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics

Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods

Theoretical Investigation of the Photoexcited NO2 + H2O reaction at the Air-Water Interface and Its Atmospheric Implications

Foreword to the special issue on the “Electronic Structure: Principles and Applications (ESPA 2016)” Conference

Theoretical Study of the Thermal Decomposition of a Jet Fuel Surrogate

The Aqueous Surface as an Efficient Transient Stop for the Reactivity of Gaseous NO2 in Liquid Water

Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials

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

Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations.