相关论文: BondMatcher: H-Bond Stability Analysis in Molecula…

Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…

The quantum mechanics of two-electron systems is reviewed, starting with the ground state of the helium atom and helium-like ions, with central charge $Z\ge 2$. For Z=1, demonstrating the stability of the negative hydrogen ion, H$^-$,…

In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…

We present an extension of the Poisson-Boltzmann model in which the solute of interest is immersed in an assembly of self-orienting Langevin water dipoles, anions, cations, and hydrophobic molecules, all of variable densities. Interactions…

The air-water interface plays a crucial role in many aspects of science, because of its unique properties, such as a two-dimensional hydrogen bond (HB) network and completely different HB dynamics compared to bulk water. However, accurately…

Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum…

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…

Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…

The eigenvectors of the electronic stress tensor have been identified as useful for the prediction of chemical reactivity because they determine the most preferred directions to move the bonds that correspond to a qualitative change in the…

In this paper, we present a systematic stability analysis of the quadrature-based moment method (QBMM) for the one-dimensional Boltzmann equation with BGK or Shakhov models. As reported in recent literature, the method has revealed its…

Matching codes are stabilizer codes based on Kitaev's honeycomb lattice model. The hexagonal form of these codes are particularly well-suited to the heavy-hexagon device layouts currently pursued in the hardware of IBM Quantum. Here we show…

The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…

Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…

We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…

Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…

Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…

Recently it has been proposed that the positron, the anti-particle analog of the electron, is capable of forming an anti-matter bond in a composite system of two hydride anions and a positron [Angew. Chem. Int. Ed. 57, 8859 (2018)]. In…

Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…

We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…