化学物理
The dynamics of solvated electrons were visualized using absorption imaging with sub-picosecond time resolution based on a pump-probe measurement during the early stages of femtosecond laser-induced plasma generation in water. The solvated…
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
DFT-based machine-learning potentials (MLPs) are now routinely trained for condensed-phase systems, but surpassing DFT accuracy remains challenging due to the cost or unavailability of periodic reference calculations. Our previous work (PRL…
Ultrashort XUV pulses of the Free-Electron-LASer in Hamburg (FLASH) were used to investigate laser-induced fragmentation patterns of the prototypical chiral molecule 1-iodo-2-methyl-butane (C$_5$H$_{11}$I) in a pump-probe scheme. Ion…
The production of multicarbon (C2+) products through electrocatalytic CO2 reduction reaction (CO2RR) is crucial to addressing global environmental challenges and advancing sustainable energy solutions. However, efficiently producing these…
Photoluminescence of non-aromatic supramolecular chemical assemblies has attracted considerable attention in recent years due to its potential for use in molecular sensing and imaging technologies. The underlying structural origins, the…
Environmentally-benign, non-toxic electrolytes with combinatorial design spaces are excellent candidates for green solvents, green leaching agents, and carbon capture sources. Here, we examine one particular green solvent, ethaline, a 2:1…
A physically motivated equation that determines the number of electrons of a molecule is proposed based on chemical common sense. It shows that all molecules are entangled in the number of electrons and results in the fundamental assumption…
Results of relativistic calculations of nuclear magnetic resonance shielding tensors ($\sigma$) for the thallium monocation (Tl$^+$), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
Identifying reaction coordinates (RCs) is a key to understanding the mechanism of reactions in complex systems. Deep neural network (DNN) and machine learning approaches have become a powerful tool to find the RC. On the other hand, the…
A synthetic method's substrate tolerance and generality are often showcased in a "substrate scope" table. However, substrate selection exhibits a frequently discussed publication bias: unsuccessful experiments or low-yielding results are…
In this work, we introduce a novel approach for predicting thermodynamic properties of binary mixtures, which we call the similarity-based method (SBM). The method is based on quantifying the pairwise similarity of components, which we…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
Buffer gas cooling, one of the most relevant direct cooling techniques for cooling molecules, relies on dissipating the energy of the molecule via collisions with a buffer gas. The cooling efficiency hinges on the molecule-atom scattering…
Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…
Heteroepitaxial boron carbide (BxC) can be grown on Si face 4H-SiC(0001) using a two-step process involving substrate boridation at 1200$^\circ$C under BCl3 + H2 followed by a chemical vapor deposition (CVD) growth step at 1600$^\circ$C by…
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in…