相关论文: An Atom Counting QSPR Protocol

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…

Employing simplified models in computer simulation is on the one hand often enforced by computer time limitations but on the other hand it offers insights into the molecular properties determining a given physical phenomenon. We employ this…

A common paradigm used in the construction of equations of state is to decompose the thermodynamics into a superposition of three terms: a static-lattice cold curve, a contribution from the thermal motion of the nuclei, and a contribution…

The stability of several clock protocols based on 2 to 20 entangled atoms is evaluated numerically by a simulation that includes the effect of decoherence due to classical oscillator noise. In this context the squeezed states discussed by…

Atomic level qubits in silicon are attractive candidates for large-scale quantum computing, however, their quantum properties and controllability are sensitive to details such as the number of donor atoms comprising a qubit and their…

The characterization of mixtures of non-interacting, spectroscopically similar quantum components has important applications in chemistry, biology, and materials science. We introduce an approach based on quantum tracking control that…

Real-time PCR, or Real-time Quantitative PCR (qPCR) is an effective approach to quantify nucleic acid samples. Given the complicated reaction system along with thermal cycles, there has been long-term confusion on accurately calculating the…

The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule generator and machine learning workflow. To accomplish this…

The primary target of this paper is to present novel compounds in view of their possible use as oxidizers in propulsion applications using molecular modeling calculations and supersonic flow simulations. Carbon-based heterocyclic compounds…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…

This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…

Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…

Quantitative aspects of computation are related to the use of both physical and mathematical quantities, including time, performance metrics, probability, and measures for reliability and security. They are essential in characterizing the…

We consider parameter estimations with probes being the boundary driven/dissipated non- equilibrium steady states of XXZ spin 1/2 chains. The parameters to be estimated are the dissipation coupling and the anisotropy of the spin-spin…

A central concern of molecular dynamics simulations are the potential energy surfaces that govern atomic interactions. These hypersurfaces define the potential energy of the system, and have generally been calculated using either predefined…

We consider a two-component mixture model with one known component. We develop methods for estimating the mixing proportion and the unknown distribution nonparametrically, given i.i.d.~data from the mixture model, using ideas from shape…