Research
Research
Research
Research
58+ open-access research outputs.
The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical spa…
The use of bioceramics as hard tissue substitutes is extensive due to their excellent biocompatible and osteogenic behaviors. Among various bioceramics, Ca-Mg silicates are unique from the viewpoints …
The spin-orbital entanglement in $5d^1$ transition metal ions embedded in double perovskites, where anomalous effective magnetic dipole moments are frequently observed, is quantified by the spin-orbit…
Ring polymer surface hopping (RPSH) is a mixed quantum-classical dynamics method for incorporating nuclear quantum effects (NQEs) into nonadiabatic dynamics simulations via the extended phase-space of…
Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, over the whole composition range have been determined for the liquid mixtures N,N-dimethylformamide (DMF) or N,N-dimethylacetamide (DMA) + butan-1-a…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and at (293.15-303.15) K are reported for the binary systems N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA), + N-butylbutan-1-am…
Relative permittivities at 1 MHz, $\varepsilon_{\text{r}}$, and at (293.15-303.15) K, are reported for the binary systems N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA), + N-butylbutan-1-a…
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, of binary systems containing N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) at 2…
Values of density ($\rho$), speed of sound ($c$) and refractive index ($n_{\text{D}}$) for N,N-dimethylformamide (DMF) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) mixtures at (293.15-303.15…
Previously, it was predicted that the parity-violating energy difference (PVED) between enantiomers and the molecular electron chirality (MEC), which is the integrated value of the electron chirality …
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the ato…
This article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n$-$1)d and (n$-$1)sp correlation. T…
More than half of the waste heat rejected into the environment has temperatures lower than 100 $^\circ C$, which accounts for nearly 85 PWh/year worldwide. Efficiently harvesting low-grade heat could …
Nanofluidics is pivotal in fundamental research and diverse applications, from water desalination to energy harvesting and biological analysis. Dynamically manipulating nanofluidic properties, such as…
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or t…
The isotropic and anisotropic coefficients $C^{l,m}_n$ of the long-range spherical expansion $\sim 1/R^n$ ($R$ -- the intermolecular distance) of the dispersion and inductions intermolecular energies …
The enhancement of the parity-violating energy difference (PVED) by electronic excitation is studied for H$_2X_2$ ($X =$ O, S, Se, Te), CHFClBr, CHFClI, and CHFBrI. To clarify the enhancement mechanis…
A bismuth bond, a type of pnictogen bonding interaction, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region of a covalently or coordinat…
It is known that the nuclear-spin-dependent parity-violating contributions to the NMR shielding and the nuclear spin-rotation tensors (${\bf \sigma}^{PV}$ and ${\bf M}^{PV}$, respectively) are formall…
High-precision tests of fundamental symmetries are looking for the parity- (P), time-reversal- (T) violating electric dipole moment of the electron (eEDM) as proof of physics beyond the Standard Model…
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