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
Journal articles
hal-03183066v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Journal articles
hal-04084143v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-03592531v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
cea-02278503v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-02332142v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Characterization of the electronic states of the biological relevant SSNO molecule
Tarek Ayari
,
Majdi Hochlaf
,
Muneerah Mogren Al-Mogren
,
Joseph S. Francisco
Journal articles
hal-01673255v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-01673644v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Rovibrational energy levels of the F-(H2O) and F-(D2O) complexes
Janos Sarka
,
David Lauvergnat
,
Vincent Brites
,
Attila G. Császár
,
Céline Léonard
et al.
Journal articles
hal-01328187v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
QM/MM with Molcas/Tinker
Isabelle Navizet
The 8th MOLCAS users' Workshop , Nov 2017, Uppsala, Sweden
Conference papers
hal-01793201v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Quand va-t-on entendre parler de la recherche ?
Gilberte Chambaud
2017
Other publications
hal-01602044v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Henri Sainte-Claire Deville, entre ENS, Sorbonne et SCF
Gilberte Chambaud
L'Actualité Chimique , 2018
Journal articles
hal-01832334v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01826129v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Driving Chemistry and Europe
Gilberte Chambaud
Angewandte Chemie International Edition , 2017
Journal articles
hal-01699083v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
‘Electronic and Vibrational Spectroscopy of CsS’
Karim Elhadj Merabti
,
Sihem Azizi
,
Roberto Linguerri
,
Gilberte Chambaud
,
Muneerah Mogren Al Mogren
et al.
Journal articles
hal-01810598v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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.
Journal articles
hal-01657811v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-01657829v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Journal articles
hal-03259706v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
Structural single and multiple molecular adsorption of CO2 and H2O in zeolitic imidazolate framework (ZIF) crystals
V. Timon
,
M. Senent
,
M. Hochlaf
Journal articles
hal-01673182v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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 articles
hal-01673156v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
QM/MM study of firefly bioluminescence
Isabelle Navizet
The 8th Molecular Quantum Mechanics , Roland Lindh, Jun 2016, Uppsala, Sweden
Conference papers
hal-01703120v1
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More
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
Actions
Share
Gmail
Facebook
Twitter
LinkedIn
More