Research
Research
Research
Research
1,770+ open-access research outputs.
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significan…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protoco…
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…
We investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the cavity field in the p…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-re…
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as…
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge was issued to the comm…
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal comp…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron d…
Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accurac…
Ultrafast light-driven chemical dynamics at surfaces are governed by energy transfer from excited electrons to vibrational degrees of freedom. When this nonadiabatic energy transfer is anisotropic, it…
In this work, we propose a simple method to resolve the eigenstates located at the band gap edges of an electronic eigenspectrum using only the quasi-purified one-particle density matrix as input. The…
The wave-particle duality of massive macromolecules -- such as the fullerene C$_{60}$ -- is a well-established quantum phenomenon. However, whether the quantum behavior of large organic molecules acti…
We recently introduced a new theoretical description of Landau--Zener--St\"{u}ckelberg--Majorana (LZSM) transitions that accounts for both adiabatic and spin-dephasing losses during sweeps through res…
We report on the control and characterization of the isomer population of ions inside superfluid helium nanodroplets, using two-color operation of a dual-oscillator infrared free-electron laser. The t…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferabl…
Microalgae are an abundant bioorganic material source and play a significant role in life on Earth by conducting photosynthesis for carbon dioxide (CO2) capture and its conversion to oxygen (O2). In t…
We solve the orientation recovery of a tumbling protein in the gas phase from single-event measurements of the spatial positions of its ions after an X-ray laser induced explosion. We simulate diffrac…
Perchloric acid (HClO$_4$) is widely used to prepare perchlorate salts with applications in propellants, industry, environmental chemistry, and biology. In this work, we used the intermolecular parame…
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure meth…
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