化学物理
In ultrafast experiments with gas phase molecules, the alignment of the molecular axis relative to the polarization of the interacting laser pulses plays a crucial role in determining the dynamics following this light-matter interaction.…
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…
An open-source and modular Python package, Catalight, is developed and demonstrated to automate (photo)catalysis measurements. (Photo)catalysis experiments require studying several parameters to evaluate performance, including temperature,…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
Cumulant mapping has been recently suggested [Frasinski, Phys. Chem. Chem. Phys. 24, 207767 (2022)] as an efficient approach to observing multi-particle fragmentation pathways, while bypassing the restrictions of the usual…
Venus has become a target of astrobiological interest because it is physically accessible to direct exploration, unlike exoplanets. So far this interest has been motivated not by the explicit expectation of finding life but rather by a…
Charge transfer is fundamentally dependent on the overlap of the orbitals comprising the transport pathway. This has key implications for molecular, nanoscale, and quantum technologies, for which delocalization (and decoherence) rates are…
Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying the system, yet traditional…
The spatial and temporal control of material properties at a distance has yielded many unique innovations including photo-patterning, 3D-printing, and architected material design. To date, most of these innovations have relied on light,…
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a few microseconds is a significant…
Plasmon-driven reactions on plasmonic nanoparticles (NPs) occur under significantly different conditions from those of classical organic synthesis and provide a promising pathway for enhancing the efficiency of various chemical processes.…
The thawed Gaussian Ehrenfest dynamics is a single-trajectory method that partially includes both nuclear quantum and electronically nonadiabatic effects by combining the thawed Gaussian wavepacket dynamics with Ehrenfest dynamics. First,…
Shining light on a mixed ionic-electronic conductor induces variations in both its electronic and ionic behaviors. While optoelectronic processes in semiconductors with negligible ionic conductivities are well understood, the role of mobile…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach represents an unconventional take on the notorious problem of…
Non-toxic potassium and sodium metal compounds have been prepared with a bulky aryloxide ligand MOR 1 y 2 as well, their counterparts containing a crown ether bonded to the alkali metal 3 y 4 and fully characterized. The activity of…
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work,…
Simulation-to-Real (Sim2Real) transfer learning, the machine learning technique that efficiently solves a real-world task by leveraging knowledge from computational data, has received increasing attention in materials science as a promising…
Recent advances in numerically exact quantum dynamics methods have brought the dream of accurately modeling the dynamics of chemically complex open systems within reach. Path-integral-based methods, hierarchical equations of motion (HEOM)…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…