相关论文: Reaction profiles for quantum chemistry-computed […
The core excitation, being an important reaction mechanism, so far is not properly included in most calculations of three-body nuclear reactions. We aim to include the excitation of the core nucleus using an exact Faddeev-type framework for…
Parametrized polynomial ordinary differential equation systems are broadly used for modeling, specially in the study of biochemical reaction networks under the assumption of mass-action kinetics. Understanding the qualitative behavior of…
Exact Faddeev-type three-body equations are applied to the study of the proton transfer reactions $(d,n)$ in the system consisting of a nuclear core and two nucleons. The integral equations for the three-body transition operators are solved…
$ $An experiment has been carried out for studying the cluster structure of $^9$Be induced by the $^3$He ions at the energy of 30 MeV. As results of the nuclear reaction $^3$He + $^9$Be the differential cross sections for the exit channels…
High-throughput screening (HTS) is useful for evaluating chemicals for potential human health risks. However, given the extraordinarily large number of genes, assay endpoints, and chemicals of interest, available data are sparse, with…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…
Dynamic properties of chemical reactions and appropriate relationships for open chemical equilibrium are discussed in approach of the chemical dynamics. New way to calculate composition of chemical systems in open equilibrium, based on the…
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 $^{12}$C$(\gamma,ppn)$ reaction has been measured for E$_{\gamma}$=150-800 MeV in the first study of this reaction in a target heavier than $^3$He. The experimental data are compared to a microscopic many body calculation. The model,…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
A mathematical model for chemical reactions in electrolytes is developed using an Energy variational method consistent with classical thermodynamics. Electrostatics and chemical reactions are included in properly defined energetic and…
Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO$_4\cdot^-$) as a promising oxidant for water treatment has gained…
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case…
A general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED) relevant for spectroscopic applications for small…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pairs. These changes are inherently discrete and abrupt in the…
As computational chemistry methods evolve, dynamic effects have been increasingly recognized to govern chemical reaction pathways in both organic and inorganic systems. Here, we introduce a committor-based workflow that integrates a…
The present work focuses on the characterization of the reaction between cyanoacetylene and cyano radical by electronic structure calculations of the stationary points along the minimum energy path. One channel, leading to C4N2…
In this paper, we provide a graphic formulation of non-isothermal reaction systems and show that a non-isothermal detailed balanced network system converges (locally) asymptotically to the unique equilibrium within the invariant manifold…