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Communication through the furan ring: the conformational effect on the internal rotation of 5-methyl furfural studied by microwave spectroscopy

Rihab Hakiri , Najoua Derbel , Ha Vinh Lam Nguyen , Halima Mouhib
Physical Chemistry Chemical Physics, 2018, 20 (40), pp.25577-25582. ⟨10.1039/C8CP04563A⟩
Journal articles hal-03183066v1
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Tuning excited state of bipyridyl platinum(II) complexes with bio-active flavonolate ligand: Structures, photoreactivity, and DFT calculations

Xiaozhen Han , Mehdi Sahihi , Sarah Whitfield , Ivan Jimenez
Inorganica Chimica Acta, 2020, 513, pp.119952. ⟨10.1016/j.ica.2020.119952⟩
Journal articles hal-04084143v1

Wet-Chemical Noncovalent Functionalization of CVD Graphene: Molecular Doping and Its Effect on Electrolyte-Gated Graphene Field-Effect Transistor Characteristics

Mbaye Dieng , Mohamed Bensifia , Jérôme Borme , Ileana Florea , Catarina Abreu et al.
Journal of Physical Chemistry C, 2022, 126 (9), pp.4522-4533. ⟨10.1021/acs.jpcc.1c10737⟩
Journal articles hal-03592531v1

The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics

Rosa Maskri , Loïc Joubert-Doriol
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2022, 380 (2223), ⟨10.1098/rsta.2020.0379⟩
Journal articles hal-03690112v1

Should we abandon adiabatic states to describe ultrafast molecular dynamics?

Loïc Joubert-Doriol
5 th meeting GDR Ultrafast Phenomena, Nov 2021, Paris, France
Conference papers hal-03690114v1

Energetics and ionization dynamics of two diarylketone molecules: benzophenone and fluorenone

Zied Gouid , Anja Röder , Barbara Cunha de Miranda , Marc-André Gaveau , Marc Briant et al.
Physical Chemistry Chemical Physics, 2019, 21 (26), pp.14453-14464. ⟨10.1039/C9CP02385B⟩
Journal articles cea-02278503v1

On the gas-phase formation of the HCO − anion: accurate quantum study of the H − + CO radiative association and HCO radiative electron attachment

Thierry Stoecklin , Philippe Halvick , Miguel Lara-Moreno , Tarek Trabelsi , Majdi Hochlaf et al.
Faraday Discussions, 2018, 212, pp.101-116. ⟨10.1039/C8FD00103K⟩
Journal articles hal-02332142v1

Characterization of the electronic states of the biological relevant SSNO molecule

Tarek Ayari , Majdi Hochlaf , Muneerah Mogren Al-Mogren , Joseph S. Francisco
Journal of Chemical Physics, 2017, 146 (7), ⟨10.1063/1.4975989⟩
Journal articles hal-01673255v1

A combined experimental and theoretical study on p- sulfonatocalix[4]arene encapsulated 7-methoxycoumarin

Bosco Christin Maria Arputham Ashwin , Arulanandu Herculin Arun Baby , Muthuramalingam Prakash , Majdi Hochlaf , Paulpandian Muthu Mareeswaran et al.
Journal of Physical Organic Chemistry, In press, ⟨10.1002/poc.3788⟩
Journal articles hal-01673644v1

Keto-enol tautomerization on the bioluminescence emitter in fireflies

Romain Berraud-Pache , Isabelle Navizet
11th Triennial Congress of the World Association of Theoretical and Computational Chemistry WATOC 2017, Aug 2017, München, Germany.
Conference poster hal-01703272v1

Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes

Janos Sarka , David Lauvergnat , Vincent Brites , Attila G. Császár , Céline Léonard et al.
Physical Chemistry Chemical Physics, 2016, 18, pp.17678 - 17690. ⟨10.1039/C6CP02874H⟩
Journal articles hal-01328187v1
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Comparison of Spectroscopic Strategies to Determine Molecular Geometries and the Impact of Nuclear versus Atomic Masses: The Example of HCO + and HOC +

Mirjana Mladenovic , Marius Lewerenz
Molecular Physics, 2018
Journal articles hal-01762179v1

QM/MM with Molcas/Tinker

Isabelle Navizet
The 8th MOLCAS users' Workshop, Nov 2017, Uppsala, Sweden
Conference papers hal-01793201v1

Quand va-t-on entendre parler de la recherche ?

Gilberte Chambaud
Other publications hal-01602044v1

Investigations on the very few electronic states of monohaloacetylenes HC≡CX (X = F, Cl, Br)

Gilberte Chambaud , Khiri Dorra
MOLIM Workshop Energy resolved methods, Aug 2016, Helsinki, Finland
Conference papers hal-01601656v1

Henri Sainte-Claire Deville, entre ENS, Sorbonne et SCF

Gilberte Chambaud
L'Actualité Chimique, 2018
Journal articles hal-01832334v1

Ab-initio design of light absorption through silver atomic clusters decoration of TiO 2

María Pilar de Lara-Castells , Carlos Cabrillo , David Micha , Alexander Mitrushchenkov , Tijo Vazhappilly et al.
Physical Chemistry Chemical Physics, 2018, 20, pp.19110-19119. ⟨10.1039/C8CP02853B⟩
Journal articles hal-01826129v1

Driving Chemistry and Europe

Gilberte Chambaud
Angewandte Chemie International Edition, 2017
Journal articles hal-01699083v1

‘Electronic and Vibrational Spectroscopy of CsS’

Karim Elhadj Merabti , Sihem Azizi , Roberto Linguerri , Gilberte Chambaud , Muneerah Mogren Al Mogren et al.
Journal of Physical Chemistry A, 2018, ⟨10.1021/acs.jpca.8b02543⟩
Journal articles hal-01810598v1

Molecular Dynamics Simulation Studies of Water and Ion Transport in Bone Interfaces. A Focus on Anisotropic Diffusion

Muthuramalingam Prakash , Thibault Lemaire , Marius Lewerenz , Devis Di Tommaso , Nora de Leeuw et al.
2nd CCPBioSim/CCP5 Multiscale Modelling Conference,, Apr 2016, Manchester, United Kingdom
Conference papers hal-01812505v1

Importance of the modelling of the surrounding environment: example of absorption and emission spectra of oxyluciferin analogues.

Isabelle Navizet , Romain Berraud-Pache , Cristina Garcia-Iriepa , Madjid Zemmouche
7th Chinese-French Workshop in Theoretical Chemistry (CFWTC2019), May 2019, Toulouse, France
Conference papers hal-02495212v1

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

María Pilar de Lara-Castells , Alexander O. Mitrushchenkov , Hermann Stoll
Journal of Chemical Physics, 2015, SPECIAL TOPIC: ADVANCED ELECTRONIC STRUCTURE METHODS FOR SOLIDS AND SURFACES, 143 (10), pp.102804. ⟨10.1063/1.4919397⟩
Journal articles hal-01149728v1

Interfacial-Bonding-Regulated CO Oxidation over Pt Atoms Immobilized on Gas-Exfoliated Hexagonal Boron Nitride

Xin Liu , Hongdan Zhu , Roberto Linguerri , Yu Han , Gilberte Chambaud et al.
ChemistrySelect, 2017, 2, pp.9412-9419. ⟨10.1002/slct.201701663⟩
Journal articles hal-01657811v1

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification

Cristina Puzzarini , Malgorzata Biczysko , Kirk Peterson , Joseph S. Francisco , Roberto Linguerri et al.
Journal of Chemical Physics, 2017, 147, pp.024302. ⟨10.1063/1.4990437⟩
Journal articles hal-01657829v1

Simplest N-Sulfonylamine HNSO2

G. H. Deng , Z. Wu , D. Q. Li , R. Linguerri , J. S. Francisco et al.
Journal of the American Chemical Society, 2016, 138, pp.11509-11512
Journal articles hal-01657867v1

A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3 He, 4 He, and para -H 2

María Pilar de Lara-Castells , Alexander Mitrushchenkov
Physical Chemistry Chemical Physics, 2021, 23 (13), pp.7908-7918. ⟨10.1039/d0cp05332e⟩
Journal articles hal-03259706v1

Structural single and multiple molecular adsorption of CO2 and H2O in zeolitic imidazolate framework (ZIF) crystals

V. Timon , M. Senent , M. Hochlaf
Microporous and Mesoporous Materials, 2015, 218, pp.33 - 41. ⟨10.1016/j.micromeso.2015.06.035⟩
Journal articles hal-01673182v1

Vibrationally Resolved Photoelectron Spectroscopy of Electronic Excited States of DNA Bases: Application to the à State of Thymine Cation

Majdi Hochlaf , Yi Pan , Kai-Chung Lau , Youssef Majdi , Lionel Poisson et al.
Journal of Physical Chemistry A, 2015, 119 (7), pp.1146 - 1153. ⟨10.1021/acs.jpca.5b00466⟩
Journal articles hal-01673156v1

QM/MM study of firefly bioluminescence

Isabelle Navizet
The 8th Molecular Quantum Mechanics, Roland Lindh, Jun 2016, Uppsala, Sweden
Conference papers hal-01703120v1

QM/MM Study of Bioluminescent Systems

Isabelle Navizet
QM/MM Studies of Light-responsive Biological Systems, 31, Springer International Publishing, pp.227-270, 2021, Challenges and Advances in Computational Chemistry and Physics, ⟨10.1007/978-3-030-57721-6_5⟩
Book sections hal-03705025v1