相关论文: Reaction profiles for quantum chemistry-computed […
The H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. Phys. 119,…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
We numerically and analytically investigate the behavior of a non-equilibrium phase transition in the second Schl\"ogl autocatalytic reaction scheme. Our model incorporates both an interaction-induced phase separation and a bifurcation in…
Mapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates and mechanisms, yet recovering it via electronic-structure…
We present calculated cross sections and rate coefficients for the formation of the dicarbon cation (C$_2^+$) by the radiative association process in collisions of a C$(^3P)$ atom and a C$^+(^2P^o)$ ion. Molecular structure calculations for…
In this paper, we propose a new method to identify biochemical reaction networks (i.e. both reactions and kinetic parameters) from heterogeneous datasets. Such datasets can contain (a) data from several replicates of an experiment performed…
Biology is perhaps the most complex of the sciences, given the incredible variety of chemical species that are interconnected in spatial and temporal pathways that are daunting to understand. Their interconnections lead to emergent…
The results of accurate quantum reactive scattering calculations for the D + HD($v=4$, $j=0$) $\to$ D + HD($v'$, $j'$), D + HD($v=4$, $j=0$) $\to$ H + D$_2$($v'$, $j'$) and H + D$_2$($v=4$, $j=0$) $\to$ D + HD($v'$,$j'$) reactions are…
The work is focused on the characterization of a long-range interacting complex in the reaction between atomic oxygen, in its ground state O(3P) and acrylonitrile CH2CHCN, also known as vinyl cyanide or cyano ethylene, through electronic…
Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…
The discerning behavior of living systems relies on accurate interactions selected from the lot of molecular collisions occurring in the cell. To ensure the reliability of interactions, binding partners are classically envisioned as finely…
Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small…
Isotope effects in reactions between Mg+ in the 3p 2P3/2 excited state and molecular hydrogen at thermal energies are studied through single reaction events. From only ~250 reactions with HD, the branching ratio between formation of MgD+…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…
Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic…
We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…
Increasing complexity of scientific simulations and HPC architectures are driving the need for adaptive workflows, where the composition and execution of computational and data manipulation steps dynamically depend on the evolutionary state…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
Processes involving multi-input multi-step reaction cascades are used in developing novel biosensing, biocomputing, and decision making systems. In various applications different changes in responses of the constituent processing steps…
The reaction between D$^+$ and H$_2$ plays an important role in astrochemistry at low temperatures and also serves as a prototype for simple ion-molecule reaction. Its ground $\tilde{X}~^1A^{\prime}$ state has a very small thermodynamic…