150 citations
- CEA Paris-SaclayFR5 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR5 papers
- CEA GrenobleFR3 papers
- Centre National de la Recherche ScientifiqueFR3 papers
- Université Grenoble AlpesFR3 papers
- Agence de la transition écologiqueFR1 paper
- Argonne National LaboratoryUS1 paper
- Barcelona Supercomputing CenterES1 paper
- CEA CadaracheFR1 paper
- Center for Physical Sciences and TechnologyLT1 paper
- Centre de recherche Paul PascalFR1 paper
- Goethe University FrankfurtDE1 paper
7 papers
Glutathione conjugates of the mercapturic acid pathway and guanine adduct as biomarkers of exposure to CEES, a sulfur mustard analog
Marie Roser, David Béal, Camille Eldin +8
Sulfur mustard (SM), a chemical warfare agent, is a strong alkylating compound that readily reacts with numerous biomolecules. The goal of the present work was to define and valida…
Loss Compensation in Time-Dependent Elastic Metamaterials
Daniel Torrent, William J. Parnell, Andrew N. Norris
Materials with properties that are modulated in time are known to display wave phenomena showing energy increasing with time, with the rate mediated by the modulation. Until now th…
Challenges in Large Scale Quantum Mechanical Calculations
Laura E. Ratcliff, Stephan Mohr, Georg Huhs +3
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made…
Hydrogen bonding to the cysteine ligand of superoxide reductase: acid--base control of the reaction intermediates
Emilie Tremey, Florence Bonnot, Yohann Moreau +6
Superoxide reductase SOR is a non-heme iron metalloenzyme that detoxifies superoxide radical in microorganisms. Its active site consists of an unusual non-heme Fe2+ center in a [Hi…
Coherence and population dynamics of chlorophyll excitations in FCP complex: Two-dimensional spectroscopy study
Vytautas Butkus, Andrius Gelzinis, Ramūnas Augulis +6
The energy transfer processes and coherent phenomena in the fucoxanthin-chlorophyll protein complex, which is responsible for the light harvesting function in marine algae diatoms,…
The Fast Multipole Method and Point Dipole Moment Polarizable Force Fields
Jonathan P. Coles, Michel Masella
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole…