化学物理
The electrosorption of Gd$^{3+}$ ions from aqueous 70 mM Gd(NO$_3$)$_3$ solution in monolithic carbon aerogel electrodes was recorded by dynamic neutron imaging. The aerogels have a bimodal pore size distribution consisting of macropores…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…
In this paper we investigate the role of electron correlation in predicting the S$_1$-S$_0$ and T$_1$-S$_0$ excitation energies and hence, the singlet-triplet gap ($\Delta$E$_{ST}$) in a set of cyclazines which act as templates for…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
Experimental and computational chemistry are two disciplines to conduct research in Astrochemistry, providing essential reference data for both astronomical observations and modeling. These approaches not only mutually support each other,…
Aromatic molecules represent fundamental building blocks in prebiotic chemistry and are contemplated as vital precursors to DNA and RNA nitrogen bases. However, despite the identification of some 300 molecules in extraterrestrial…
Energy-transfer processes can be viewed as being due to the emission of a virtual photon. It is demonstrated that the emission of virtual photons and thus of energy transfer is stimulated by the sheer presence of photons. We concentrate…
The dielectric constant ($\varepsilon^{\prime}$) of interfacial water is an important parameter, but its measurement has posed challenges, and no consensus has been reached on a generalized expression. We derived a formula for…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
The variational quantum eigensolver (VQE) framework has been instrumental in advancing near-term quantum algorithms. However, parameter optimization remains a significant bottleneck for VQE, requiring a large number of measurements for…
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and…
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…
To provide a comprehensive data set for track structure-based simulations of radiation damage in DNA, doubly differential electron-impact ionization cross sections of pyrimidine, a building block of the nucleobases cytosine and thymine,…
The Response [J. Chem. Phys. 160, 187102 (2024)] of Inoue and coworkers to my Comment [J. Chem. Phys. 160, 187101 (2024)] on their original paper [J. Chem. Phys. 159, 054105 (2023)] clarifies some points put forward in my Comment, but also…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
The dynamics of the excitation energy transfer (EET) in photosynthetic complexes is an interesting question both from the perspective of fundamental understanding and the research in artificial photosynthesis. Challenges persist in…
Two-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The method records a time-resolved fluorescence signal in its excitation-…