化学物理
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…
Quantum computation has the potential to revolutionize quantum chemistry through major speedups to computation times and exponential reduction of computational resources. Here, we combine the symmetry-adapted Jordan-Wigner encoding based on…
In the study of electronic structure, the wavefunction view dominates the current research landscape and forms the theoretical foundation of modern quantum mechanics. In contrast, Valence Bond (VB) theory represents chemical bonds as shared…
Hydrophobic interfaces have unique physicochemical properties and are used in various chemical products such as food, cosmetics, soap, and medicine and technologies such as pan coating and ski wax. In this chapter, we describe the…
Droplets of electrolyte solutions in an insulating medium are ubiquitous in nature. The net charges of these droplets are normally nonzero, and they fluctuate. However, a theory on the probability distribution function for the net charge of…