Search - CEA - Commissariat à l’énergie atomique et aux énergies alternatives Access content directly

Filter your results

62 Results
Structure: Internal structure identifier : 541777

Heterogeneous Interactions between Gas-Phase Pyruvic Acid and Hydroxylated Silica Surfaces: A Combined Experimental and Theoretical Study

Yuan Fang , Dominika Lesnicki , Kristin Wall , Marie-Pierre Gaigeot , Marialore Sulpizi , et al.
Journal of Physical Chemistry A, 2019, 123 (5), pp.983-991. ⟨10.1021/acs.jpca.8b10224⟩
Journal articles hal-02571929v1
Image document

Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

Daniel Borgis , Sohvi Luukkonen , Luc Belloni , Guillaume Jeanmairet
Journal of Chemical Physics, 2021, 155 (2), pp.024117. ⟨10.1063/5.0057506⟩
Journal articles hal-03454131v1

Extra kinetic dimensions for label discrimination

Raja Chouket , Agnès Pellissier-Tanon , Aliénor Lahlou , Ruikang Zhang , Diana Kim , et al.
Nature Communications, 2022, 13 (1), pp.1482. ⟨10.1038/s41467-022-29172-0⟩
Journal articles hal-03650716v1

Non-standard electron transfer pathways in photolyases and cryptochromes

Pascal Plaza , Pavel Müller , Klaus Brettel , Junpei Yamamoto , Lars-Oliver Essen
17th Congress of the International Union of Photobiology/18th Congress of the European Society for Photobiology, Santi Nonell; John Spudlich, Aug 2019, Barcelone (Espagne), Spain
Conference papers hal-04060894v1

Predicting hydration free energies of the freesolv database of drug-like molecules with molecular density functional theory

Sohvi Luukkonen , Luc Belloni , Daniel Borgis , Maximilien Levesque
Journal of Chemical Information and Modeling, 2020, 60 (7), pp.3558-3565. ⟨10.1021/acs.jcim.0c00526⟩
Journal articles cea-02909000v1

Intermolecular photochemical proton transfer in solution: new insights and perspectives

J.T. Hynes , T.-T. Tran-Thi , G. Grannucci
Photochemistry and Photobiology A: Chemistry, 2002, 154 (1), pp.3-11. ⟨10.1016/S1010-6030(02)00304-0⟩
Journal articles istex hal-00144428v1
Image document

Dynamic contrast with reversibly photoswitchable fluorescent labels for imaging living cells

Raja Chouket , Agnès Pellissier-Tanon , Annie Lemarchand , Agathe Espagne , Thomas Le Saux , et al.
Chemical Science, 2020, 11 (11), pp.2882-2887. ⟨10.1039/D0SC00182A⟩
Journal articles hal-02612033v1
Image document

Phase sensitive amplification enabled by coherent population trapping

P. Neveu , C Banerjee , J. Lugani , F. Bretenaker , E. Brion , et al.
New Journal of Physics, 2018, 20 (8), pp.083043. ⟨10.1088/1367-2630/aadb79⟩
Journal articles hal-02107662v1

Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact

M L De Sanctis , Marie-Françoise Politis , R Vuilleumier , C R Stia , O A Fojón
Journal of Physics B: Atomic, Molecular and Optical Physics, 2015, 48 (15), pp.155201. ⟨10.1088/0953-4075/48/15/155201⟩
Journal articles hal-02065097v1

Refolding of Aggregation-Prone ScFv Antibody Fragments Assisted by Hydrophobically Modified Poly(sodium acrylate) Derivatives

Nicolas Martin , Narciso Costa , Frank Wien , Françoise Winnik , Céline Ortega , et al.
Macromolecular Bioscience, 2017, 17 (2), pp.1600213. ⟨10.1002/mabi.201600213⟩
Journal articles hal-04003061v1

Atomistic investigation of surface characteristics and electronic features at high-purity FeSi(110) presenting interfacial metallicity

Biao Yang , Martin Uphoff , Yi-Qi Zhang , Joachim Reichert , Ari Paavo Seitsonen , et al.
Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (17), ⟨10.1073/pnas.2021203118⟩
Journal articles cea-04075085v1

Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes

Luc Belloni , Daniel Borgis , Maximilien Levesque
Journal of Physical Chemistry Letters, 2018, 9 (8), pp.1985 - 1989. ⟨10.1021/acs.jpclett.8b00606⟩
Journal articles cea-01779405v1

Roles of Hydration for Inducing Decomposition of 2-Deoxy- d -ribose by Ionization of Oxygen K -Shell Electrons

Kentaro Fujii , Yudai Izumi , Ayumi Narita , Krishna Kamol Ghose , Pablo Lopez-Tarifa , et al.
Radiation Research, 2018, 189 (3), pp.264-272. ⟨10.1667/RR14225.1⟩
Journal articles hal-02104384v1
Image document

Efficient spin-flip excitation of a nickelocene molecule

Maider Ormaza , Nicolas Bachellier , Marisa N Faraggi , Benjamin Verlhac , Paula Abufager , et al.
Nano Letters, 2017, 17 (3), pp.1877-1882. ⟨10.1021/acs.nanolett.6b05204⟩
Journal articles hal-03553022v1

Filming atomic motions in liquids

S. Bratos , Guilhem Gallot , J.-C. Leicknam , Stanislas Pommeret , Rodolphe Vuilleumier , et al.
Acta Chimica Slovenica, 2011, 58 (3), pp.434
Journal articles hal-00803782v1

DNA Repair by Photolyase: A novel substrate with low background absorption around 265 nm for transient absorption studies in the UV

Viruthachalam Thiagarajan , Sandrine Villette , Agathe Espagne , Andre P. M. Eker , Klaus Brettel , et al.
Biochemistry, 2010, 49 (2), pp.297-303. ⟨10.1021/bi901562a⟩
Journal articles hal-00529478v1

Scalar fundamental measure theory for hard spheres in three dimensions: Application to hydrophobic solvation

Maximilien Levesque , Rodolphe Vuilleumier , Daniel Borgis
Journal of Chemical Physics, 2012, 137 (3), ⟨10.1063/1.4734009⟩
Journal articles hal-01308818v1
Image document

Efficient molecular density functional theory using generalized spherical harmonics expansions

Lu Ding , Maximilien Levesque , Daniel Borgis , Luc Belloni
Journal of Chemical Physics, 2017, 147, pp.094107. ⟨10.1063/1.4994281⟩
Journal articles cea-01564512v1
Image document

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

A. Coretti , L. Scalfi , C. Bacon , B. Rotenberg , R. Vuilleumier , et al.
Journal of Chemical Physics, 2020, 152 (19), pp.194701. ⟨10.1063/5.0007192⟩
Journal articles hal-02869824v1
Image document

Repair of (6-4) Lesions in DNA by (6-4) Photolyase: 20 Years of Quest for the Photoreaction Mechanism.

Junpei Yamamoto , Pascal Plaza , Klaus Brettel
Photochemistry and Photobiology, 2017, 93 (1), pp.51 - 66. ⟨10.1111/php.12696⟩
Journal articles hal-01450685v1

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation

Marie-Anne Hervé Du Penhoat , Nely Rodríguez Moraga , Marie-Pierre Gaigeot , Rodolphe Vuilleumier , Ivano Tavernelli , et al.
Journal of Physical Chemistry A, 2018, 122 (24), pp.5311-5320. ⟨10.1021/ACS.JPCA.8B04787⟩
Journal articles hal-02110437v1
Image document

Capacitive Performance of Water-in-Salt Electrolyte in Supercapacitors: A Simulation Study

Zhujie Li , Guillaume Jeanmairet , Trinidad Méndez-Morales , Benjamin Rotenberg , Mathieu Salanne
Journal of Physical Chemistry C, 2018, 122 (42), pp.23917-23924. ⟨10.1021/acs.jpcc.8b07557⟩
Journal articles hal-02347041v1
Image document

Study of a water-graphene capacitor with molecular density functional theory

Guillaume Jeanmairet , Benjamin Rotenberg , Daniel Borgis , Mathieu Salanne
Journal of Chemical Physics, 2019, 151 (12), pp.124111. ⟨10.1063/1.5118301⟩
Journal articles hal-02348703v1

What Does Second Harmonic Scattering Measure in Diluted Electrolytes ?

Daniel Borgis , Luc Belloni , Maximilien Levesque
Journal of Physical Chemistry Letters, In press, 9, pp.3698-3702. ⟨10.1021/acs.jpclett.8b01690⟩
Journal articles cea-01818645v1
Image document

Gold speciation in hydrothermal fluids revealed by in situ high energy resolution X-ray absorption spectroscopy

Gleb Pokrovski , Elsa Desmaele , Clément Laskar , Elena Bazarkina , Denis Testemale , et al.
The American Mineralogist, 2022, 107 (3), pp.369-376. ⟨10.2138/am-2022-8008⟩
Journal articles cea-04074998v1

Actin-Network Architecture Regulates Microtubule Dynamics

Alexandra Colin , Pavithra Singaravelu , Manuel Thery , Laurent Blanchoin , Zoher Gueroui
Current Biology - CB, 2018, 28 (16), pp.2647-2656.e4. ⟨10.1016/j.cub.2018.06.028⟩
Journal articles hal-02333513v1

Repair of the (6-4) Photoproduct by DNA Photolyase Requires Two Photons

Junpei Yamamoto , Ryan Martin , Shigenori Iwai , Pascal Plaza , Klaus Brettel
Angewandte Chemie International Edition, 2013, 52, pp.7432. ⟨10.1002/anie.201301567⟩
Journal articles istex hal-00846664v1
Image document

A molecular density functional theory approach to electron transfer reactions

Guillaume Jeanmairet , Benjamin Rotenberg , Maximilien Levesque , Daniel Borgis , Mathieu Salanne
Chemical Science, 2019, 10 (7), pp.2130-2143. ⟨10.1039/c8sc04512g⟩
Journal articles hal-02055678v1

Molecular density functional theory of water

Guillaume Jeanmairet , Maximilien Levesque , Rodolphe Vuilleumier , Daniel Borgis
Journal of Physical Chemistry Letters, 2013, 4 (4), ⟨10.1021/jz301956b⟩
Journal articles hal-01308802v1
Image document

High-throughput free energies and water maps for drug discovery through molecular density functional theory

Sohvi Luukkonen , Luc Belloni , Daniel Borgis , Maximilien Levesque
6ème workshop AMMIB, May 2018, Evry, France
Conference papers cea-02340016v1