化学物理
Chiral molecules have attracted broad interdisciplinary interest for their ability to produce highly spin-polarized current. This phenomenon, known as the chiral-induced spin selectivity effect, holds great potential in the field of…
The recent advent of hyperpolarization techniques, which can enhance NMR signals by several orders of magnitude relative to thermally polarized samples, has enabled applications traditionally out of reach due to the inherently low…
Correlation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependence from diffuse atomically optimized primitives. This…
It is shown that an efficient, direct, and fully quantum mechanical calculation of thermal reaction rate coefficients requires a new, partially rearranged form of the numerically-constructed exact kinetic energy part of the rovibrational…
Machine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT). However, inference time of MLPs is orders of magnitude slower…
Transition state (TS) search is a crucial step in understanding chemical reactivity and mechanisms, yet conventional algorithms remain computationally intensive and heavily reliant on initial guesses, user s expertise, and chemical…
Ehrenfest dynamics is a widely used mixed quantum--classical approach for nonadiabatic molecular dynamics, whereas thawed Gaussian wavepacket dynamics provides an efficient semiclassical description of adiabatic nuclear quantum dynamics.…
Roaming reactions, in which a dissociating fragment moves through a flat region of the potential surface rather than down the minimum-energy path, lie outside the assumptions of conventional transition state theory. The phase-space theory…
The electronic structure and properties of the thallium monoxide (TlO) molecule, as well as its cation and anion, have been systematically studied using both the relativistic Fock-space coupled cluster method with full inclusion of…
Non-fullerene acceptors such as Y6 have enabled high-efficiency organic photovoltaic devices and motivated the development of single-component architectures; however, the microscopic mechanisms governing exciton transport and charge…
Ground and excited electronic states in highly symmetric systems typically possess high degrees of spatial degeneracy as a consequence of point-group symmetry. However, many current quantum-chemical methods struggle to accurately describe…
Here, we present a platform built on our inverted Graph Transformer Network, IMPRESSION-G2, which can accurately and rapidly reconstruct molecular bonding directly from experimental nuclear magnetic resonance (NMR) spectroscopic…
We introduce two non-adiabatic semiclassical methods that employ two coupled Gaussian wavepackets, each one traveling on a separate diabatic potential energy surface. The wavepackets take the form of thawed Gaussians and are driven by…
Molecular polaritons are hybrid light--matter quasiparticles whose collective character is often associated with molecular excitations extending over many emitters. However, molecular ensembles are intrinsically disordered and dissipative,…
We employ large-scale density matrix renormalization group calculations to study the quantum phases of dipolar molecules confined in bent (zigzag) endofullerene chains, as a function of the chain angle $\gamma$. For LiF, ferroelectric order…
A new family of ionic basis sets, denoted i{\sigma}XZ1, is presented for molecular calculations on systems containing monovalent ions. The basis sets extend the SIGMA family by explicitly accounting for the different electronic structure of…
Interfacial charge-transfer processes play a critical role in plasmon-enhanced spectroscopy, yet the energetic conditions governing charge-transfer resonance within molecule-metal nanocavities remain poorly understood. Here, plasmonic…
Density matrix embedding theory (DMET) provides an elegant framework in quantum chemistry to describe local properties of chemical systems that allows a high-level method being used to solve an embedded subsystem constructed based on a…
Strong-field photoionization of molecules and molecular clusters gives rise to a rich variety of fragmentation pathways governed by charge localization and redistribution on ultrafast timescales. Here, we report a velocity-map imaging study…
Capturing the ultrafast structural dynamics that occur at the solid-liquid interface is key to understanding adsorption, desorption, diffusion, and aggregation processes in catalysis and interfacial chemical reactions. Hard-X-ray scattering…