Research
Research
Research
Research
28+ open-access research outputs.
Machine learning models of chemical bioactivity are increasingly used for prioritizing a small number of compounds in virtual screening libraries for experimental follow-up. In these applications, ass…
Experiments have shown that strong coupling between molecular excitations and a mode of a Fabry--P\'erot cavity can significantly alter molecular properties, such as reaction rates and equilibrium con…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simul…
The ground state and excited state resonance dipole-dipole interaction energy between two elongated conducting molecules are explored. We review the current status for ground state interactions. This …
This study theoretically investigates the angular distribution of core-level photoemission time delay within a molecular frame. This phenomenon can be measured with the advancement of attosecond pulse…
In this work the $\textit{Breit-Hartree}$ interaction, as the lowest order relativistic correction to the $\textit{Coulomb}$ interaction, is extensively analyzed in the framework of relativistic $\tex…
The energy difference between two iso-electronic systems can be accurately approximated by the alchemical first order Hellmann-Feynmann derivative for the averaged Hamiltonian. This approximation is e…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham …
By adopting a perspective informed by contemporary liquid state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. We find that neur…
The performance of gold nanoparticles (NPs) in applications depends critically on the structure of the NP-solvent interface, at which the electrostatic surface polarization is one of the key character…
Nuclear Magnetic Resonance (NMR) spectroscopy is an important analytical tool in chemistry, biology, and life science, but it suffers from relatively low sensitivity and long acquisition time. Thus, i…
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with creating the static (…
Several alternative methods for description of interaction between rotation and vibration are compared and contrasted using hyper-spherical coordinates for a triatomic molecule. These methods differ b…
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte of interest and the …
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partit…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state en…
Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electroni…
This review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. Firstly, the _inverse _temperature phe…
The Diffusion Monte Carlo (DMC) method is applied to the water monomer, dimer, and hexamer, using q-TIP4P/F, one of the most simple, empirical water models with flexible monomers. The bias in the time…
A fundamental property of a quantum system driven by an external field is that when the field is turned off the positions of its response frequencies are independent of the time at which the field is …
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