Universal pairwise interatomic van der Waals potentials based on quantum Drude oscillators
Repulsive short-range and attractive long-range van der Waals (vdW) forces play an
appreciable role in the behavior of extended molecular systems. When using empirical force …
appreciable role in the behavior of extended molecular systems. When using empirical force …
Stacking selected polarization switching and phase transition in vdW ferroelectric α-In2Se3 junction devices
Y Wu, T Zhang, D Guo, B Li, K Pei, W You, Y Du… - Nature …, 2024 - nature.com
The structure and dynamics of ferroelectric domain walls are essential for polarization
switching in ferroelectrics, which remains relatively unexplored in two-dimensional …
switching in ferroelectrics, which remains relatively unexplored in two-dimensional …
Reduction strategies of polycyclic aromatic hydrocarbons in farmland soils: Microbial degradation, plant transport inhibition, and their mechanistic analysis
L Zhao, T Yao, Y Zhao, S Sun, C Lyu, W Zhao - Journal of Hazardous …, 2024 - Elsevier
This study focuses on the abatement of polycyclic aromatic hydrocarbons (PAHs), a global
pollutant, in farmland soils. Seven controlled PAHs in China were used as the target ligands …
pollutant, in farmland soils. Seven controlled PAHs in China were used as the target ligands …
Casimir self-interaction energy density of quantum electrodynamic fields
Quantum electrodynamic fields possess fluctuations corresponding to transient particle-
antiparticle dipoles, which can be characterized by a nonvanishing polarizability density …
antiparticle dipoles, which can be characterized by a nonvanishing polarizability density …
Optimized quantum Drude oscillators for atomic and molecular response properties
The quantum Drude oscillator (QDO) is an efficient yet accurate coarse-grained approach
that has been widely used to model electronic and optical response properties of atoms and …
that has been widely used to model electronic and optical response properties of atoms and …
Molecules in environments: Toward systematic quantum embedding of electrons and Drude oscillators
We develop a quantum embedding method that enables accurate and efficient treatment of
interactions between molecules and an environment, while explicitly including many-body …
interactions between molecules and an environment, while explicitly including many-body …
Quantum framework for describing retarded and nonretarded molecular interactions in external electric fields
We employ various quantum-mechanical approaches for studying the impact of electric
fields on both nonretarded and retarded noncovalent interactions between atoms or …
fields on both nonretarded and retarded noncovalent interactions between atoms or …
London dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation
The interplay between attractive London dispersion forces and steric effects due to repulsive
forces resulting from the Pauli principle often determines the geometry and stability of …
forces resulting from the Pauli principle often determines the geometry and stability of …
Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
By means of quantum mechanics and quantum electrodynamics applied to coupled
harmonic Drude oscillators, we study the interaction between two neutral atoms or …
harmonic Drude oscillators, we study the interaction between two neutral atoms or …
[HTML][HTML] Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers
The quantum Drude oscillator (QDO) model has been widely used as an efficient surrogate
to describe the electric response properties of matter as well as long-range interactions in …
to describe the electric response properties of matter as well as long-range interactions in …