Research
Research
Research
Research
177+ open-access research outputs.
Understanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand properties such as net charge and other information such as thei…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and…
Quantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly. In…
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical system using molecular …
UGA-SSMRPT2, the spin-free perturbative analogue of Mukerjee's State-Specific Multireference Coupled Cluster Theory (MkMRCC) is known to be successful for size-extensive and intruder-free construction…
Plexcitonic assemblies are hybrid materials composed of a plasmonic nanoparticle and molecular or semiconducting emitters whose electronic transitions are strongly coupled to the plasmonic mode. This …
We develop and numerically analyze an algebraic-geometric framework for spin-adapted coupled-cluster (CC) theory. Since the electronic Hamiltonian is SU(2)-invariant, physically relevant quantum state…
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms o…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Micr…
Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity and recros…
Machine-learning interatomic potentials (MLIPs) have become a mainstay in computationally-guided materials science, surpassing traditional force fields due to their flexible functional form and superi…
We present an efficient method for rigorous quantum calculations of cross sections for atom-molecule reactive scattering in the presence of a dc electric field. The wavefunction of the reaction comple…
The chiral(ity)-induced spin selectivity (CISS) effect, where electrons passing through a chiral medium acquire significant spin-polarization at ambient temperatures, has been widely observed experime…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized dens…
In this paper, we present results obtained using QMCTorch, a modular framework for real-space Quantum Monte Carlo (QMC) simulations of small molecular systems. Built on the popular deep learning libra…
We report the electrochemical performance and diffusion kinetics of a newly designed NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C composite material as a cathode for cost-effe…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurati…
This work presents the automatic generation of analytic first derivatives of the energy for general coupled-cluster models using the \text{tenpi} toolchain. We report the first implementation of expec…
``Seeding'' is the addition of preformed fibrils to a solution of monomeric protein to accelerate its aggregation into new fibrils. It is a versatile and widely-used tool for scientists studying prote…
Machine learning (ML) has emerged as a promising tool for simulating quantum dissipative dynamics. However, existing methods often struggle to enforce key physical constraints, such as trace conservat…
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