化学物理
The evolution of photosynthetic reaction centers (RCs) from anoxygenic bacteria to oxygenic cyanobacteria and plants reflects their structural and functional adaptation to environmental conditions. Chirality plays a significant role in…
The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
High-precision line intensities are of great value in various applications, such as greenhouse gas metrology, planetary atmospheric analysis, and trace gas detection. Here we report simultaneous measurements of cavity-enhanced absorption…
This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded…
Identifying multiple rival reaction products and transient species formed during ultrafast photochemical reactions and determining their time-evolving relative populations are key steps towards understanding and predicting photochemical…
Boron-Nitrogen (B-N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in this family of compounds for optoelectronic applications, little is currently known…
Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the…
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is still elusive with existing functionals. We…
Understanding the behavior of complex molecular systems is a fundamental problem in physical chemistry. To describe the long-time dynamics of such systems, which is responsible for their most informative characteristics, we can identify a…
The CH$_3$(CH$_2$)$_u$COO(CH$_3$)$_v$CH$_3$ + n-alkane mixtures have been investigated on the basis of an experimental database containing effective dipole moments of esters, and excess molar functions of the systems: enthalpies…
Ionic liquids have been suggested as new engineering fluids, namely in the area of heat transfer, as alternatives to current biphenyl and diphenyl oxide, alkylated aromatics and dimethyl polysiloxane oils, which degrade above 200 {\deg}C…
Continuing our study on ($CO_{2}$ + $O_{2}$) mixtures, this work reports new experimental($p$, $\rho$, $T$) data for two oxygen-rich mixtures with mole fractions $x$($O_{2}$) = (0.50 and 0.75) mol/mol, in the temperature range $T$ =…
Many ligands commonly used to prepare nanoparticle catalysts with precise nanoscale features contain nitrogen (e.g., oleylamine); here, we found that the use of nitrogen-containing ligands during the synthesis of metal oxide nanoparticle…
With the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has become increasingly important. In this work, we examine the…
Kinematic viscosities were measured for iodobenzene + n-alkane mixtures at (288.15-308.15) K and atmospheric pressure. Using our previous density data, dynamic viscosities ($\eta$), deviations in absolute viscosity ($\Delta \eta$) and…
(Iodobenzene + n-alkane) liquid mixtures have been studied experimentally, in terms of densities and speeds of sound at a pressure $p$ = 0.1 MPa and in the temperature range $T$ = (288.15 to 308.15) K, and theoretically, by the application…
The mixtures 2-propanol or 2-butanol + n-alkanone, or + acetophenone or + linear monoether, or + cyclic ether, or + linear organic carbonate, or + propylene carbonate have been investigated using thermodynamic data, and in terms of the…
We extend the powerful formalism of multichannel quantum defect theory combined with a frame transformation to ultracold atom-molecule collisions in magnetic fields. By solving the coupled-channel equations with hyperfine and Zeeman…
Magnetic anisotropy slows down magnetic relaxation and plays a prominent role in the design of permanent magnets. Coordination compounds of Co(II) in particular exhibit large magnetic anisotropy in the presence of low-coordination…