Research
Research
Research
Research
56+ open-access research outputs.
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in …
The nuclear electric quadrupole moment (NQM) of $^{87}$Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504 (2019)], indicating …
Density and viscosity measurements have been performed for the systems 1-iodonaphthalene + heptane, or + decane, or + dodecane, or + tetradecane over the temperature range (288.15-308.15) K and atmosp…
Hydrogen-deuterium exchange (HDX) of protein backbone amides provides a powerful probe of conformational dynamics. However, when experiments are performed in H2O/D2O mixtures, quantitative interpretat…
Water contamination by arsenic(V) constitutes a major public-health concern, underscoring the need for models that capture both equilibrium and transient adsorption behaviour. A framework that can do …
The development of a novel technique based on a cylindrical microwave resonator for high pressure phase equilibrium determination is described. Electric permittivity or dielectric constant is a physic…
Kinematic viscosities were measured for iodobenzene + n-alkane mixtures at (288.15-308.15) K and atmospheric pressure. Using our previous density data, dynamic viscosities ($\eta$), deviations in abso…
Based on our previous study [S. Wang $\textit{et al}$. J. Chem. Phys. $\textbf{153}$, 184102 (2020)], we generalize the theory of molecular emission power spectra (EPS) from one molecule to multichrom…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The…
This article presents an in-depth educational overview of the latest mathematical developments in coupled cluster (CC) theory, beginning with Schneider's seminal work from 2009 that introduced the fir…
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to determine the ground …
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the …
Many-body interactions in water are known to be important but difficult to treat in atomistic models and often are included only as a correction. Polarizable models treat them explicitly, with long-ra…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular colli…
In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and systematic error exi…
We introduce a thermofield-based formulation of the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method to study finite temperature effects on non-adiabatic quantum dynamics from …
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)] that used an appro…
Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance …
Atomistic molecular dynamics simulations are used to investigate $^1$H NMR $T_1$ relaxation of water from paramagnetic Gd$^{3+}$ ions in solution at 25$^{\circ}$C. Simulations of the $T_1$ relaxivity …
The ability to make sense of the massive amounts of high-dimensional data generated from molecular dynamics (MD) simulations is heavily dependent on the knowledge of a low dimensional manifold (parame…
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