Research
Research
Research
Research
247+ open-access research outputs.
Drug-Filled Porous Implants (DFPIs) are an innovative solution for delivering drugs in a controlled and sustained manner to target sites. To optimize their performance across various physiological con…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separat…
We derive analytical expressions for chemical potentials within the random phase approximation (RPA), equivalently the $GW$ energy functional evaluated using non interacting Green's functions ($G_s$).…
Transforming rovibronic Hamiltonians of molecular systems from the $\Lambda S$ (Hund's case a) basis to the adiabatic $\Omega$ representation is widely used to "remove" spin-orbit coupling (SOC) and e…
The advent of neural-network-based deep learning techniques has led to the emergence of increasingly sophisticated numerical interatomic potentials, including graph neural networks and large language-…
In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviolet nonlinear-optical…
Chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) in natural language to perform complex reasoning. However, chemical reasoning is inherently continuous and s…
Doubly charged molecular cations often carry signatures of electronic correlation and electron-nuclear entanglement present in the parent cation. Here, we produce ethylene dications using a combinatio…
The significance of wettability between solid and liquid substances in different fields encourages scientists to develop accurate models to estimate the resultant apparent contact angles. Surface free…
We extend the CIPSI-driven CC($P$;$Q$) methodology [K. Gururangan et al., J. Chem. Phys. 155 (2021) 174114], in which the leading higher-than-doubly excited determinants are identified using the selec…
Degradation mode analysis (DMA) is widely used to decompose capacity fade into loss of lithium inventory (LLI) and loss of active material (LAM) from low-rate voltage-capacity data. Yet the measured t…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formu…
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of…
The reported ''dissociation times'' for the Br$_{2}$ C ($^{1}\Pi_{u}$ $1_{u}$) state by various measurement methods differ widely across the literature (30 to 340 fs). We consider this issue by invest…
The reduction of 4-nitrophenol (4-NiP) with sodium borohydride is widely used to benchmark heterogeneous catalysts, yet its kinetics are commonly oversimplified as pseudo-first-order. In reality, boro…
In the field of machine learning coarse-grained potentials in molecular dynamics, many propagators require that the effective Hamiltonian is quadratic in momentum, thus limiting the family of coarse-g…
We investigate two nitrogen-containing isomers of polycyclic aromatic hydrocarbons (PAHs), quinoline (Q) and isoquinoline (IQ), of composition C$_9$H$_7$N in collisions with 7~keV O$^+$ and 48~keV O$^…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling t…
The multiphoton ionization of the simplest aromatic amine, aniline, was examined utilizing a kinetic energy-correlated time-of-flight mass spectrometer at a wavelength of 266 nm. The primary and secon…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed form…
Free open-access publishing with Google Scholar indexing.
Submission Guide →