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Highly enhanced reactivity of HCl on the Ag/Au(111) alloy surface via rotational quantum state excitation.
J Chem Phys
December 2024
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Rotational excitations of reactants are often considered to have little impact on chemical reactivity compared to the excitations of vibrational modes and translational motion. Here, we reveal a significant influence of the rotational excitation of HCl on its dissociation on an Ag/Au(111) alloy surface. This finding is based on six-dimensional time-dependent wave packet calculations performed on an accurately fitted machine learning potential energy surface.
View Article and Find Full Text PDFOrtho-Para Conversion for H + H Collision in Low Temperature: A Fully Close-Coupled Time-Dependent Wave Packet Study.
J Phys Chem A
October 2024
School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, P. R. China.
The collision-induced rate coefficients of ortho-para conversion for the H + H reaction provide accurate information to probe the lifetime of cold environments in interstellar media. Rotationally resolved reaction probabilities are calculated at the low collision energy regime (0 < ≤ 0.3 eV) by employing the coupled three-dimensional (3D) time-dependent wave packet (TDWP) formalism in hyperspherical coordinates on a recently constructed ab initio ground adiabatic potential energy surface of H [ , , 204306] for the process H + H ( = 0, = 0-5) → H + H (' = 0, ').
View Article and Find Full Text PDFQuantum State-Dependent Fragmentation Dynamics of DS Molecules Following Excitation at Wavelengths ∼ 129.1 and ∼ 139.1 nm.
J Phys Chem A
September 2024
State Key Laboratory of Molecular Reaction Dynamics and Dalian Coherent Light Source, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
The first high-resolution translational spectroscopy studies of D atom photoproducts following excitation to the Rydberg states of DS are reported. Excitation at wavelengths λ ∼ 139.1 nm reveals an unusual 'inverse' isotope effect; the B(3←2) Rydberg state of DS predissociates much faster than its counterpart in HS.
View Article and Find Full Text PDFModulation of Electrostatic Potential in 2D Crystal Engineered by an Array of Alternating Polar Molecules.
Nano Lett
August 2024
Department of Physics and Astronomy, University of Kansas, Lawrence, Kansas 66045, United States.
The moiré potential in rotationally misfit two-dimensional (2D) heterostructures has been used to build artificial exciton and electron lattices, which have become platforms for realizing exotic electronic phases. Here, we demonstrate a different approach to create a superlattice potential in 2D crystals by using the near field of an array of polar molecules. A bilayer of titanyl phthalocyanine (TiOPc), consisting of alternating out-of-plane dipoles, is deposited on monolayer MoS.
View Article and Find Full Text PDFStructural insights into rapamycin-induced oligomerization of a FRB-FKBP fusion protein.
FEBS Lett
September 2024
Research Center of Integrative Molecular Systems (CIMoS), Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki, Japan.
Inducible dimerization systems, such as rapamycin-induced dimerization of FK506 binding protein (FKBP) and FKBP-rapamycin binding (FRB) domain, are widely employed chemical biology tools to manipulate cellular functions. We previously advanced an inducible dimerization system into an inducible oligomerization system by developing a bivalent fusion protein, FRB-FKBP, which forms large oligomers upon rapamycin addition and can be used to manipulate cells. However, the oligomeric structure of FRB-FKBP remains unclear.
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