Chemical Physics
The power of Large Language Models (LLMs) has led us to investigate how they might be fine-tuned for learning the "language of molecular geometry". The fine-tuning of the LLMs using Cartesian coordinates or Z-matrices provides an extremely…
Aromatic organic solutes in water exhibit a delicate balance between hydrophobic solvation and directional O-H$\cdots \pi$ hydrogen bonds, yet widely used force fields and state-of-the-art density functional approaches struggle to provide a…
Accurate models of high temperature methane spectra are needed in astrophysics. Previous measurements of methane hot-band transitions in the $\it{P}$6 $\leftarrow$ $\it{P}$2 polyad range have been limited to final rotational numbers of…
We investigate the Coulomb explosion of ethane (C$_2$H$_6$), propane (C$_3$H$_8$), and \textit{n}-butane (C$_4$H$_{10}$) driven by intense circularly polarized laser pulses using real-time time-dependent density functional theory…
Electronic resonances play an important role in electron attachment-induced processes in biomolecules, and their properties can be significantly influenced by the local molecular environment. Here, we investigate the effect of amino acid…
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…
Hydrogen cyanide (HCN) is a key molecule in prebiotic chemistry, and its availability in water is limited by hydrolysis. In this work, we estimate the hydrolysis rates of \ce{HCN}, particularly the errors associated with the rates as a…
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,…