The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study
Title: The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental ...
Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes
Title: Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes Authors: Thantip Roongcharoen, ...
Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations
Title: Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics Simulations Authors: ...
Selective Oxidation of Methanol to Methyl Formate on Gold: The Role of Low-Coordinated Sites Revealed by Isothermal Pulsed Molecular Beam Experiments and AIMD Simulations
Title: Selective Oxidation of Methanol to Methyl Formate on Gold: The Role of Low-Coordinated ...
Rotational excitation and de-excitation of the interstellar propargyl (H2CCCH+) cation by collisions with helium atoms
Title: Rotational excitation and de-excitation of the interstellar propargyl (H2CCCH+) cation by collisions with helium atoms Authors: B. Mehnen, H. ...
Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical Studies
Title: Millimeter to THz Spectroscopy of HC18O+ and HC17O+: Accurate Rest Frequencies for Astrophysical ...
