相关论文: Simulating high-pressure surface reactions with mo…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
The interaction between a wide ultrarelativistic fully-ionized plasma beam and a magnetic barrier is studied numerically. It is assumed that the plasma beam is initially homogeneous and impacts with the Lorentz factor $\Gamma_0\gg 1$ on the…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
We present an open-source and validated chemical kinetics code for studying hot exoplanetary atmospheres, which we name VULCAN. It is constructed for gaseous chemistry from 500 to 2500 K using a reduced C-H-O chemical network with about 300…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density-functional theory based kinetic Monte Carlo simulations…
In this study we demonstrate for the first time that the unified Monte Carlo approach can be applied to model gas-grain chemistry in large reaction networks. Specifically, we build a time-dependent gas-grain chemical model of the…
Understanding grain-surface processes is crucial to interpreting the chemistry of the ISM. However, accurate surface chemistry models are computationally expensive and are difficult to integrate with gas-phase simulations. A new…
During the past decade, the interaction of high-intensity lasers with solid targets has attracted much interest, regarding its potential in accelerating charged particles. In spite of tremendous progress in laser-plasma based acceleration,…
In honoring the seminal contribution of Henry Eyring and Michael Polanyi who first introduced the concept of potential energy surfaces (PESs) to describe chemical reactions in gas-phase [Z. Phys. Chem. 12, 279-311, (1931)], this work comes…
We review the new possibilities offered by the reaction dynamics of asymmetric heavy ion collisions, using stable and unstable beams. We show that it represents a rather unique tool to probe regions of highly Asymmetric Nuclear Matter…
Intense, pulsed ion beams locally heat materials and deliver dense electronic excitations that can induce materials modifications and phase transitions. Materials properties can potentially be stabilized by rapid quenching. Pulsed ion beams…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
The advent of high-intensity pulsed laser technology enables the generation of extreme states of matter under conditions that are far from thermal equilibrium. This in turn could enable different approaches to generating energy from nuclear…
The dynamics of complex systems often involve thermally activated barrier crossing events that allow these systems to move from one basin of attraction on the high dimensional energy surface to another. Such events are ubiquitous, but…