Chemical Physics
We present an approach that uses the doubly occupied configuration interaction (DOCI) wave function as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). DOCI is a seniority-zero method focused on electron…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing best-performing graph neural network…
Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt…
The diverse combinations of novel building blocks offer a vast design space for hydrogen-boned frameworks (HOFs), rendering it a great promise for gas separation and purification. However, the underlying separation mechanism facilitated by…
We develop a theoretical framework for electron transfer (ET) at graphene defects, treating the surface as a Dirac cone with a localized defect state coupled to a vibrational environment. Using a polaron transformation combined with a…
We present algebraic diagrammatic construction theory for simulating spin-orbit coupling and electron correlation in charged electronic states and photoelectron spectra. Our implementation supports Hartree-Fock and multiconfigurational…
In this work, we employ trajectory-based simulations to predict the electronic coherences created by nonadiabatic dynamics near conical intersections. The mapping approach to surface hopping (MASH) is compared with standard fewest-switches…
We report novel total electron scattering cross sections (TCS) from nitric oxide (NO) in the impact energy range from 1 to 15 eV by using a magnetically confined electron transmission apparatus. The accuracy of the data to within 5% and its…
Constructing an accurate approximation to nonadiabatic rate theory which is valid for arbitrary values of the electronic coupling has been a long-standing challenge in theoretical chemistry. Ring-polymer instanton theories offer a very…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
Gildings, patinas and alteration crusts are common features of many heritage artefacts, especially for metals. Their size depends on many factors, like the manufacturing method for gildings or the conservation state for alteration crusts:…
The anaerobic co-digestion of slaughterhouse wastewater and food waste offers a sustainable approach to waste treatment and biogas production. However, limited literature was found on the study of ferric oxide as conductive material in…
Orbital-free density functional theory (OFDFT) offers a true realization of the Hohenberg-Kohn theorems, enabling full quantum-mechanical studies of electronic systems based solely on electron densities. However, OFDFT remains limited by…
This article reports the appearance of the octupole and hexadecapole components in the radial potential, which are otherwise absent in a linear quadrupole mass filter of symmetric round-rod configuration, if a small structural asymmetry is…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…
High-resolution X-ray spectroscopy is an essential tool in X-ray astronomy, enabling detailed studies of celestial objects and their physical and chemical properties. However, comprehensive mapping of high-resolution X-ray spectra for even…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
We integrated full core-hole density functional theory with Franck-Condon calculations, considering Duschinsky rotation, to simulate vibrationally-resolved C1s X-ray photoelectron spectra (XPS) of eight linear alkanes, from methane to…
Purines and pyrimidines, crucial building blocks in biological systems, have attracted significant interest across molecular physics, biochemistry, pharmacology, and chemistry. Extensive spectroscopies have been employed for…