Recherche - Archive ouverte HAL Accéder directement au contenu

Filtrer vos résultats

18 résultats
Page :
triés par

Miller experiments in atomistic computer simulations

 Antonino Marco Saitta , F. Saija
Proceedings of the National Academy of Sciences of the United States of America, 2014, 111 (38), pp.1. ⟨10.1073/pnas.1402894111⟩
Article dans une revue hal-01088578v1
Image document

Unsupervised Exploration of MoS 2 Nanoclusters Configurations : Structures, Energetics, and Electronic Properties

 Mathieu Moog , Sofiane Schaack , Fabio Pietrucci , A. Marco Marco Saitta
Journal of Physical Chemistry C, 2019, 123 (36), pp.22564-22569. ⟨10.1021/acs.jpcc.9b04763⟩
Article dans une revue hal-02340211v1
Image document

Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

 Félix Mouhat , Matteo Peria , Tommaso Morresi , Rodolphe Vuilleumier , Antonino Marco Saitta , et al.
Nature Communications, 2023, 14 (1), pp.6930. ⟨10.1038/s41467-023-42366-4⟩
Article dans une revue hal-04291382v1
Image document

One-step electric-field driven methane and formaldehyde synthesis from liquid methanol

 Giuseppe Cassone , Fabio Pietrucci , Franz Saija , François Guyot , A. Marco Saitta
Chemical Science, 2017, ⟨10.1039/C6SC04269D⟩
Article dans une revue hal-01429693v1
Image document

Proton Disorder and Superionicity in Hot Dense Ammonia Ice

 Sandra Ninet , Frédéric Datchi , Antonino Marco Saitta
Physical Review Letters, 2012, 108, pp.165702. ⟨10.1103/physrevlett.108.165702⟩
Article dans une revue hal-03017106v1

Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics

 Félix Mouhat , Sandro Sorella , Rodolphe Vuilleumier , Antonino Marco Saitta , Michele Casula
Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2400 - 2417. ⟨10.1021/acs.jctc.7b00017⟩
Article dans une revue hal-01886270v1

Effect of salt on the H-bond symmetrization in ice

 Livia Eleonora Bove , Richard Gaal , Zamaan Raza , Adriaan-Alexander Ludl , Stefan Klotz , et al.
Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (27), pp.8216-8220. ⟨10.1073/pnas.1502438112/-/DCSupplemental⟩
Article dans une revue hal-01223763v1
Image document

Step by Step Strecker Amino Acid Synthesis from ab Initio Prebiotic Chemistry

 Théo Magrino , Fabio Pietrucci , A. Marco Marco Saitta
Journal of Physical Chemistry Letters, 2021, 12 (10), pp.2630-2637. ⟨10.1021/acs.jpclett.1c00194⟩
Article dans une revue hal-03174777v1
Image document

Reply to Bada and Cleaves: Ab initio free-energy landscape of Miller-like prebiotic reactions

 Antonino Marco Saitta , Franz Saija , Fabio Pietrucci , François Guyot
Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (4), pp.E343-4. ⟨10.1073/pnas.1421035112⟩
Article dans une revue hal-01112076v1

Sixfold coordinated phosphorus by oxygen in AlPO4 quartz homeotype under high pressure.

 Julio Pellicer-Porres , Antonino-Marco Saitta , Alain Polian , Jean-Paul Itié , Michael Hanfland4
Nature Materials, 2007, 6, pp.698-702. ⟨10.1038/nmat1966⟩
Article dans une revue hal-00155735v1
Image document

Novel electrochemical route to cleaner fuel dimethyl ether

 Giuseppe Cassone , Fabio Pietrucci , Franz Saija , François Guyot , Jirí Sponer , et al.
Scientific Reports, 2017, 7, pp.6901. ⟨10.1038/s41598-017-07187-8⟩
Article dans une revue hal-01622776v1

Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

 Sara Laporte , Fabio Finocchi , Lorenzo Paulatto , Marc Blanchard , Etienne Balan , et al.
Physical Chemistry Chemical Physics, 2015, 17 (31), pp.20382-20390. ⟨10.1039/c5cp02097b⟩
Article dans une revue hal-01323393v1

Chemical Decomposition of the TFSI Anion under Aqueous Basic Conditions

 Arthur France-Lanord , Fabio Pietrucci , A. Marco Saitta , Jean-Marie Tarascon , Alexis Grimaud , et al.
PRX Energy, 2022, 1 (1), pp.013005. ⟨10.1103/PRXEnergy.1.013005⟩
Article dans une revue hal-04104509v1
Image document

The trisulfur radical ion S 3 •− controls platinum transport by hydrothermal fluids

 Gleb S Pokrovski , Maria A Kokh , Elsa Desmaele , Clément Laskar , Elena F Bazarkina , et al.
Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (34), pp.e2109768118. ⟨10.1073/pnas.2109768118⟩
Article dans une revue hal-03323512v1
Image document

Synthesis of RNA nucleotides in plausible prebiotic conditions from ab initio computer simulations

 Andrea Pérez-Villa , Antonino Marco Saitta , Thomas Georgelin , Jean-François Lambert , François Guyot , et al.
Journal of Physical Chemistry Letters, 2018, 9 (17), pp.4981-4987. ⟨10.1021/acs.jpclett.8b02077⟩
Article dans une revue hal-01895482v1

Sulfur radical species form gold deposits on Earth

 Gleb S. Pokrovski , Maria A. Kokh , Damien Guillaume , Anastassia Y. Borisova , Pascal Gisquet , et al.
Proceedings of the National Academy of Sciences of the United States of America, 2015, 112 (44), pp.13484-13489. ⟨10.1073/pnas.1506378112⟩
Article dans une revue hal-01284137v1

Quantum-driven phase transition in ice described via an efficient Langevin approach

 Yael Bronstein , Philippe Depondt , Fabio Finocchi , Antonino Marco Saitta
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89, pp.214101. ⟨10.1103/PhysRevB.89.214101⟩
Article dans une revue hal-01003512v1

Polymeric phase V of carbon dioxide has not been recovered at ambient pressure and has a unique structure

 Frédéric Datchi , Mathieu Moog , Fabio Pietrucci , A. Marco Saitta
Proceedings of the National Academy of Sciences of the United States of America, 2017, 114 (5), pp.E656 - E657. ⟨10.1073/pnas.1619276114⟩
Article dans une revue hal-01740677v1
Page :