Related papers: Predicting molecular dipole moments by combining a…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Theoretical predictions of NMR chemical shifts from first-principles can greatly facilitate experimental interpretation and structure identification. However, accurate prediction of chemical shifts using the best coupled cluster methods can…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…
Plasmonic chirality exhibits great potential for novel nanooptical devices due to the generation of a strong chiroptical response. Previous reports on plasmonic chirality explanations are mainly based on phase retardation and coupling. We…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…
The relativistic theory for the electric dipole moment (EDM) of paramagnetic atoms arising from the electric dipole moment of the electron is presented. A novel approach using the relativistic coupled-cluster method that incorporates the…
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
A permanent electric dipole moment (EDM) of a particle or system is a separation of charge along its angular-momentum axis and is a direct signal of T-violation and, assuming CPT symmetry, CP violation. For over sixty years EDMs have been…
The formation, properties and lifetime of secondary organic aerosols in the atmosphere are largely determined by gas-particle partitioning coefficients of the participating organic vapours. Since these coefficients are often difficult to…
HfF$^+$ cation is a very promising system to search for the electron electric dipole moment (EDM), and corresponding experiment is carried out by E. Cornell group. Here we theoretically investigate the cation to search for another T,P-odd…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
We propose a very sensitive method for measuring the electric dipole moment of the electron using polar molecules embedded in a cryogenic solid matrix of inert-gas atoms. The polar molecules can be oriented in the $\hat{\rm{z}}$ direction…
The possibility that the magnetic dipole moment (MDM) of light charged vector mesons could be measured from radiative processes involving the production (\tau \to \rho \nu \gamma) and decay(\rho \to \pi \pi \gamma) of vector mesons is…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…