Chemical Physics
Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
In this work, the vibrational dynamics and spectroscopy of deuterated water molecules (D$_{2}$O) mimicking dense water layers at room temperature on the surfaces of two different C/N based materials with different N content and pore size,…
The latest experimental [Noll et al. Atmos. Chem. Phys. 20(2020)5269] and theoretical [Brooke et al. J. Quant. Spectr. Rad. Transfer 168(2016)142] data on the OH emission intensities are analyzed with use of the NIDL. It is found that the…
Recently, an article by the Barnes group reported on the experimental study of a photoisomerization reaction inside an optical cavity, claiming to reproduce previous results by Hutchison et al. and making the point that in such setups,…
The electronic interaction between an optically active singlet state ($S_1S_0$) and a dark state of singlet multiplicity, known as correlated triplet pair ($^1[TT]$), plays a crucial role in the effective transformation from $S_1S_0$ to…
Double-core-hole (DCH) states in isolated water and heavy water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. A comparison of the subsequent Auger emission spectra from the two isotopes…
The coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures and reaction mechanism of these many-body quantum objects are defined on the level of…
We propose a quantum tomography (QT) approach to retrieve the temporally evolving reduced density matrix in elecotronic state basis, where the populations and coherence between ground state and excited state are reconstructed from the…
The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate over the past three decades. Today, it is widely believed that its ultrafast excited state decay stems from a radiationless transition from…
The photoexcitation dynamics of molecular materials on the 10-100 nm length scale depend on complex interactions between the electronic and vibrational degrees of freedom, rendering exact calculations difficult or intractable. The adaptive…
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Despite the acknowledged capability of template-free models in exploring unseen reaction spaces compared to template-based models for retrosynthesis prediction, their ability to venture beyond established boundaries remains relatively…
A bimetallic Au-Pd catalyst supported on ceriazirconia with Au:Pd molar ratio 0.8 has been synthesized using a simultaneous deposition-precipitation method and oxidized at 250, 450, and 700 $^\circ$C in order to modify its particle size,…
With the resistive-pulse technique (RPT), nanopores serve as the nanofluidic sensors of various analytes for their many physical and chemical properties. Here, we focus on the size measurement and its theoretical prediction for sub-200 nm…
In this paper, we report on the implementation of CC2 and CC3 in the context of molecules in finite magnetic fields. The methods are applied to the investigation of atoms and molecules through spectroscopic predictions and geometry…
Correlated rotational alignment spectroscopy correlates observables of ultrafast gas-phase spectroscopy with high-resolution, broad-band rotational Raman spectra. This article reviews the measurement principle of CRASY, existing…
Nonadiabatic couplings between several electronic excited states are ubiquitous in many organic chromophores and can significantly influence optical properties. A recent experimental study demonstrated that the proflavine molecule exhibits…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…