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Collection : Institut National Des Sciences De L'univers
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Academic Journal

Pt3MeAu (Me = Ni, Cu) fuel cell nanocatalyst growth, shapes and efficiency: A molecular dynamics simulation approach

Subjects: Fuel cell nanocatalyst; molecular dynamics; plasma sputtering

  • Source: ISSN: 1932-7447.

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Academic Journal

Analysis of Mixed Formic and Acetic Acid Aggregates Interacting with Water. A Molecular Dynamics Simulation Study

Subjects: [PHYS]Physics [physics]

  • Source: J.Phys.Chem.C ; https://hal.science/hal-03541624 ; J.Phys.Chem.C, 2017, ⟨10.1021/acs.jpcc.7b02728⟩

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Academic Journal

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Subjects: uracil; proton collision; nonadiabatic dynamics

  • Source: ISSN: 2391-5471 ; Open Physics ; https://hal.science/hal-00982119 ; Open Physics, 2014, 12 (2), pp.97-102. ⟨10.2478/s11534-014-0428-0⟩.

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Academic Journal

Enhancing the enantioselectivity of CALB by substrate imprinting: A combined experimental and molecular dynamics simulation model study

Subjects: [SDV.BIO]Life Sciences [q-bio]/Biotechnology; [INFO.INFO-BT]Computer Science [cs]/Biotechnology

  • Source: ISSN: 1381-1177 ; EISSN: 1873-3158.

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Academic Journal

Atomistic insight into the defect-induced tunable plasticity and electronic properties of tetragonal zirconia

Subjects: tetragonal ZrO2; defect; nanoindentation

  • Source: ISSN: 2352-4928 ; Materials Today Communications ; https://hal.science/hal-04172270 ; Materials Today Communications, 2023, 36, pp.106731. ⟨10.1016/j.mtcomm.2023.106731⟩.

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Academic Journal

Local lateral environment of the molecules at the surface of DMSO-water mixtures

Subjects: DMSO-water mixtures; ITIM analysis; liquid surface

  • Source: ISSN: 0953-8984 ; EISSN: 1361-648X.

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Academic Journal

Shock-induced transformation of olivine to a new metastable (Mg,Fe)2SiO4 polymorph in Martian meteorites

Subjects: transition phase; olivine; zeta phase

  • Source: ISSN: 0012-821X ; Earth and Planetary Science Letters ; https://insu.hal.science/insu-00367370 ; Earth and Planetary Science Letters, 2007, 261 (3-4), pp.469-475.

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How much water is there within calcium silicate hydrates? Probing water dynamics by Inelastic Neutron Scattering and Molecular Dynamics Simulations

Subjects: [PHYS]Physics [physics]

  • Source: https://hal.science/hal-04235281 ; 2023.

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Academic Journal

Design of Novel Enantiopure Dispirooxindolopyrrolidine-Piperidones as Promising Candidates toward COVID-19: Asymmetric Synthesis, Crystal Structure and In Silico Studies

Subjects: enantiopure spirooxindolopyrrolidine-piperidones; SARS-CoV-2; molecular docking

  • Source: ISSN: 1420-3049 ; Molecules ; https://hal.science/hal-03711253 ; Molecules, 2022, 27 (12), pp.3945. ⟨10.3390/molecules27123945⟩.

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Academic Journal

Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

Subjects: core-shell; PEMFC; ternary nanocatalyst

  • Source: ISSN: 0360-3199.

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  • 1-10 of  11 results for ""Molecular Dynamics Simulation""