Research
Research
Research
Research
1,189+ 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…
Ab initio calculations are fundamentally bottlenecked for large systems by the steep computational scaling of solving self-consistent field (SCF) equations. While machine learning offers potential acc…
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…
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. H…
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…
Tensor hypercontraction provides an attractive four-center two-electron repulsion integral format that can lower the scaling of many electronic structure methods while only requiring O(N^2) memory. Ho…
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 light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem where quantum advantage…
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…
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…
Machine-learned interatomic potentials (MLIPs), particularly graph neural network (GNN)-based models, offer a promising route to achieving near-density functional theory (DFT) accuracy at significantl…
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…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional appro…
Norrish type I reactions selectively cleave carbon-carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive manufacturing and dent…
TENSO is a versatile and powerful open-source software package for numerically exact simulations of the dynamics of quantum systems immersed in structured thermal environments. It is based on a tree t…
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