化学物理
Low-energy-electron emission from resonant Auger final states via intermolecular Coulombic decay (RA-ICD) has been previously described as a promising scenario for controlling radiation damage for medical purposes, but has so far only been…
Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this…
Accurate parameters of molecular hot-band transitions, i.e., those starting from vibrationally excited levels, are needed to accurately model high-temperature spectra in astrophysics and combustion, yet laboratory spectra measured at high…
The DLVO theory and electrical double layer (EDL) theory are the foundation of colloid and interface science. With the invention and development of surface forces apparatus (SFA) and atomic force microscope (AFM), the measurements and…
Electron-initiated chemistry with chemically relevant electron energies (10-200 eV) is at the heart of several high-energy processes and phenomena. To probe these dissociation and fragmentation reactions with femtosecond resolution requires…
We investigate the evaporation of trace amounts of helium solvated in liquid water using molecular dynamics simulations and theory. Consistent with experimental observations, we find a super-Maxwellian distribution of kinetic energies of…
We prove the general chemical potential theorem: the noninteracting one-electron orbital energies in DFT ground states and $\Delta$SCF excited states are corresponding chemical potentials of electron addition or removal, from an…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
Semi-heavy water (HOD) is one of the simplest molecules in which the bonds are labelled by isotope. We demonstrate that a pair of intense few-femtosecond infrared laser pulses can be used to selectively tunnel ionize along one of the two…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
The three-body dissociation dynamics of the dicationic camphor molecule (C$_{10}$H$_{16}$O$^{2+}$) resulting from Auger decay are investigated using soft X-ray synchrotron radiation. A photoelectron-photoion-photoion coincidence (PEPIPICO)…
Gas-phase molecules are a promising platform through which to elucidate the mechanisms of action and scope of polaritons for optical control of chemistry. Polaritons arise from the strong coupling of a dipole-allowed molecular transition…
Molecular polaritons, hybrid light-matter states resulting from strong cavity coupling of optical transitions, may provide a new route to guide chemical reactions. However, demonstrations of cavity-modified reactivity in clean benchmark…
We introduce the elEmBERT model for chemical classification tasks. It is based on deep learning techniques, such as a multilayer encoder architecture. We demonstrate the opportunities offered by our approach on sets of organic, inorganic…
Due to current technological challenges, including the complexity of precise control, low long-term survival and success rates, difficulty in maintaining function over extended periods, and high energy consumption, the construction of…
The solvent-induced interactions (SII) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect, and the joint solvation interaction (JSI). The JSI quantifies the thermodynamic…
Recent advances in attosecond science have made it increasingly important to develop stable, reliable and accurate algorithms and methods to model the time evolution of atoms and molecules in intense laser fields. A key process in…
The Methanol-To-Hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic catalysts - zeolite and zeotypes…
We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic-field strength, the formulation allows us to test the range…
Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge invariant formulation of transient absorption spectroscopy is presented within the semi-classical approximation. Avoiding…