相关论文: Reaction profiles for quantum chemistry-computed […
Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…
Several nuclear reactions involving the Be7 nucleus, not included into the standard model of the pp-chain, are discussed. A qualitative analysis of their possible influence on the fate of the Be7 in solar plasma and of their role in the…
Quantum calculations are reported for the stereodynamic control of the H + D$_{2}\longleftrightarrow$ D + HD chemical reaction in the energy range of 1-50 K. Stereodynamic control is achieved by a formalism similar to that reported by…
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…
In this paper a novel tool BioDiVinEfor parallel analysis of biological models is presented. The tool allows analysis of biological models specified in terms of a set of chemical reactions. Chemical reactions are transformed into a system…
The additive-free tetrazine/enol ether click reaction was performed in ultra-high vacuum (UHV) with an enol ether group covalently linked to a silicon surface: Dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate molecules were coupled to the enol…
Elementary-reaction models for H2/O2 combustion were evaluated and optimized through a collaborative workflow, establishing accuracy and characterizing uncertainties. Quantitative findings were the optimized model, the importance of…
Statistical mechanics provides an effective framework to investigate information processing in biochemical reactions. Within such framework far-reaching analogies are established among (anti-) cooperative collective behaviors in chemical…
Nucleosynthesis is a complex process in astro-nuclear evolution. In this work, we construct a directed multi-layer nuclear reaction network using the substrate-product method from a thermonuclear reaction database, JINA REACLIB. The network…
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…
Theoretical investigations on electrorheological (ER) fluids usually rely on computer simulations. An initial approach for these studies would be the point-dipole (PD) approximation, which is known to err considerably when the particles…
The cross section and rate constants for the title reaction are calculated for all the spin-orbit states of N$^+$($^3P_{J_A}$) using two statistical approaches, one purely adiabatic and the other one mixing quantum capture for the entrance…
Using CoOx thin films supported on Au(111) single crystal surfaces as model catalysts for the CO oxidation reaction we show that three reaction regimes exist in response to chemical and topographic restructuring of the CoOx catalyst as a…
We study the scaling and coordinate transformation to physically simulate quantum three-body collinear chemical reactions of the type A+BC $\rightarrow$ AB+C by the motion of single ultracold atoms or a weakly interacting Bose-Einstein…
Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems,…
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf.…
A widely accepted practice for treating deuteron breakup in $A(d,p)B$ reactions relies on solving a three-body $A+n+p$ Schr\"odinger equation with pairwise $A$-$n$, $A$-$p$ and $n$-$p$ interactions. However, it was shown in [Phys. Rev. C…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
A biochemical network can be simulated by a set of ordinary differential equations (ODE) under well stirred reactor conditions, for large numbers of molecules, and frequent reactions. This is no longer a robust representation when some…