Chemical Physics
Understanding how the electronic structure of electrodes influences electrocatalytic reactions has been a longstanding topic in the electrochemistry community, with predominant attention paid to metallic electrodes. In this work, we present…
The tris(2,4,6-trichlorophenyl)methyl radical (TTM) has inspired the synthesis of several luminescent diradicals and diradicaloids, providing an extraordinary opportunity to control the nature of the low-lying excited states by fine-tuning…
In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor decomposition techniques in order to…
Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise view of atom arrangements, however, the…
Machine learning interatomic potentials (MLIPs) have achieved remarkable accuracy on standard benchmarks, yet their ability to reproduce molecular kinetics -- critical for reaction rate calculations -- remains largely unexplored. We…
Quantum dots (QDs), embedded in supercapacitors (S-C) cells exhibited capacitance amplification that peaked at certain QD concentration. More than 2.5 peak amplification was demonstrated with cyclic voltammetry (C-V) at a scan rate of 0.1…
The possibility of observing correlation-driven charge migration has been a driving force behind theoretical and experimental developments in the field of attosecond molecular science since its inception. Despite significant…
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
Correlation-driven charge migration initiated by inner-valence ionization leading to the population of the correlation bands of alkyne chains containing between 4 and 12 carbon atoms is explored through ab initio simulations. Scaling laws…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…
The notion that large electric fields at the air-water interface catalyze spontaneous chemical reactions has sparked significant debate, with far reaching implications for atmospheric chemistry and interfacial reactivity. Using vibrational…
Montmorillonite, a ubiquitous clay mineral, plays a vital role in geochemical and environmental processes due to its chemically complex edge surfaces. However, the molecular-scale acid-base reactivity of these interfaces remains poorly…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to…
Triatomic cation $^{175}$LuOH$^+$, featuring near-degenerate, opposite-parity $l$-doublets, offers enhanced sensitivity to $\mathcal{P}$- and $\mathcal{T}$-violating interactions. We present \emph{ab initio} calculations of its electronic…
Disinfection in drinking water networks is performed to ensure water safety and potability. However, disinfectants can react with organic compounds present in the water networks. The reaction of disinfectants with such compounds generates…
Iron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied experimentally and theoretically by means of…
Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used for several decades, recently, there is a growing interest for…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
Multiconfiguration pair-density functional theory (MC-PDFT) is a post-MCSCF multireference electronic-structure method that explicitly models strong electron correlation, and linearized pair-density functional theory (L-PDFT) is a recently…