化学物理
Through the probing of light-matter interactions, Raman spectroscopy provides invaluable insights into the composition, structure, and dynamics of materials, and obtaining such data from portable and cheap instruments is of immense…
A novel method for analyzing counterflow diffusion flames, inspired by Zurada's sensitivity approach for neural networks, is proposed to identify critical species influencing the heat release rate in combustion. By further analyzing…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
This work shows that feed-forward neural networks can predict the final ro-vibrational state distributions of inelastic and reactive processes of the reaction of Ca $+$ H2 $\rightarrow$ CaH $+$ H in the hyperthermal regime, relevant for…
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic…
The vitrification of aqueous solutions through rapid cooling is a remarkable achievement that launched the field of cryo-electron microscopy (cryo-EM) and has enabled the cryopreservation of biological specimens. For judging the feasibility…
We present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our presented notation is a generalization of the existing…
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost…
Functionalization and volatilization are competing reactions during the oxidation of carbonaceous materials and are important processes in many different areas of science and technology. Here we present a combined ambient pressure X-ray…
Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One of the main features of some mass…
Aqueous organic redox flow batteries (AORFBs) have gained popularity in renewable energy storage due to their low cost, environmental friendliness and scalability. The rapid discovery of aqueous soluble organic (ASO) redox-active materials…
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the F\"orster and Redfield theories of excitation energy transfer. Whereas F\"orster theory relies on weak coupling between chromophores, and…
We investigate the numerical accuracy of the extended Koopmans's theorem (EKT) in reproducing the full configuration interaction (FCI) and complete active-space configuration interaction (CAS-CI) ionization energies (IEs) of atomic and…
Interfacial hydration structures are crucial in wide-ranging applications, including battery, colloid, lubrication etc. Multivalent ions like Mg2+ and La3+ show irreplaceable roles in these applications, which are hypothesized due to their…
Recently, machine learning potentials (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying $\textit{ab initio}$ methods. A viable approach to overcome this limitation is to refine the…
It is demonstrated that the time evolution of the electron-nuclear polarization transfer process during pulsed dynamic nuclear polarization (DNP) can be reversed on a microsecond timescale, leading to the observation of DNP echoes. The DNP…
The ultrafast relaxation dynamics of tetracene following UV excitation to a bright singlet state S6 has been studied with time-resolved photoelectron spectroscopy. With the help of high-level ab-initio multireference perturbation theory…
Frictional losses are responsible for significant energy waste in many practical applications, and superlubricity with a coefficient of friction lower than 0.01 is the goal of tribologists. In this paper, metal-on-polymer contact was…
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming…
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided…