化学物理
Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
Deciphering the interplay between confinement effects and intermolecular interactions in zeolites is crucial for understanding diverse diffusion behaviors of confined molecules. Recent studies explored the impact of water and CO$_2$ on…
Coherent control of ultrafast molecule making from colliding reactants is crucial for realizing coherent control of binary photoreactions (CCBP). To handle diverse excitation scenarios, feasibility with both weak and strong fields is…
Semi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model still in widespread use in chemistry is H\"uckel's…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
Given a number of datasets for evaluating the performance of single reference methods for the low-lying excited states of closed-shell molecules, a comprehensive dataset for assessing the performance of multireference methods for the…
The prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of quantum computing, we recently adapted this…
We explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for obtaining only a few selected excitation…
Non-adiabatic dynamics and conical intersections play a central role in the chemistry of most polyatomic molecules, ranging from isomerization to heterocyclic ring opening and avoided photo-damage of DNA. Studying the underpinning…
In materials and pharmaceutical development, rapidly and accurately determining the similarity between X-ray powder diffraction (XRPD) measurements is crucial for efficient solid form screening and analysis. We present SMolNet, a classifier…
Gas-phase molecules capable of repeatable, narrow-band spontaneous photon scattering are prized for direct laser cooling and quantum state detection. Recently, large molecules incorporating phenyl rings have been shown to exhibit similar…
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full configuration interaction quantum Monte Carlo and coupled…
Porphyrins offer a malleable and cost-efficient platform to sculpt bioinspired technologies with tunable charge transfer, energy conversion, and photocatalytic properties. Yet, despite decades of research, the physical mechanisms that…
Surfactants are key ingredients in foaming and cleansing products across various industries such as personal and home care, industrial cleaning, and more, with the critical micelle concentration (CMC) being of major interest. Predictive…
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of electrons as the sole relevant degree of…
In water electrolysis, bubbles form on the electrode and interact through processes such as collision and coalescence. However, the impact of bubble coalescence a fundamental process governing electrolytic bubble behaviour-on electrolysis…
We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
We present a symmetry adapted residual neural network (SAResNet) diabatization method to construct quasi-diabatic Hamiltonians that accurately represent ab initio adiabatic energies, energy gradients, and nonadiabatic couplings for moderate…