Related papers: Reaction profiles for quantum chemistry-computed […
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
The rare event acceleration method BXDE is interfaced in the present work with the automated reaction discovery method AutoMeKin. To test the efficiency of the combined AutoMeKin-BXDE procedure, the ozonolysis of a-pinene is studied in…
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, and naphthalimide. We compute, at the CC3…
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical…
The deuteron-deuteron (D-D) thermonuclear reaction rates in metallic environments (considering the electron screening effects) is calculated using the S-factor functions which were obtained by fitting to low-energy data on D-D reactions.…
We consider a formal statistical design that allows simultaneous enrollment of a main cohort and a backfill cohort of patients in a dose-finding trial. The goal is to accumulate more information at various doses to facilitate dose…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be accessible by manual investigation. In general, exploration…
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
Diels-Alder cycloadditions are efficient routes for the synthesis of cyclic organic compounds. There has been a long-standing discussion whether these reactions proceed via stepwise or concerted mechanisms. Here, we adopt a new experimental…
We investigate the effect of the dipole-dipole interaction on the quantum jump statistics of three atoms. This is done for three-level systems in a V configuration and in what may be called a D configuration. The transition rates between…
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
This work presents a reaction mechanism for oxygen plasmas, i.e. a set of reactions and corresponding rate coefficients that are validated against benchmark experiments. The kinetic scheme is validated in a DC glow discharge for gas…
The energetics of the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\longrightarrow$ CH$_3$Y + X$^-$ (where X,Y = F, Cl, Br), were studied using (variants on) the recent W1 and W2 {\em ab initio} computational thermochemistry methods. Our…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
This paper concerns the theory of direct A(d,p)B reactions and how practical 3-body models of them are related to optical model potentials describing the interaction of the deuteron's constituents and the target A. A new definition of the…
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical compound space. While extensive databases of experimental…
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…