Related papers: Solvent reaction coordinate for an S$_N$2 reaction
This review illustrates by means of sample reactions the potential of a future global e+e- Linear Collider (LC) for precision measurements of Supersymmetric particles with emphasis on recent studies and addressing major research directions.
The molecular evolution that occurs in collapsing prestellar cores is investigated. To model the dynamics, we adopt the Larson-Penston (L-P) solution and analogues with slower rates of collapse. For the chemistry, we utilize the new…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
Simple bimolecular reactions $A_1+A_2\rightleftharpoons A_3+A_4$ are analyzed within the framework of the Boltzmann equation in the initial stage of a chemical reaction with the system far from chemical equilibrium. The Chapman-Enskog…
Environment-induced localization transitions (LT) occur when a small quantum system interacts with a bath of harmonic oscillators. At equilibrium, LTs are accompanied by an entropy change, signaling the loss of coherence. Despite extensive…
Three solid solutions of [CH$_3$NH$_3$]Co$_x$Ni$_{1-x}$(HCOO)$_3$, with $x$ = 0.25 (1), 0.50 (2) and 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single crystal neutron diffraction…
We use a recently proposed method [Berthier L.; Biroli G.; Bouchaud J.P.; Cipelletti L.; El Masri D.; L'Hote D.; Ladieu F.; Pierno M. Science 2005, 310, 1797.] to obtain an approximation to the 4-point dynamic correlation function from…
This paper explores the quantum-fluid correspondence in a charged relativistic fluid with intrinsic spin. We begin by examining the nonrelativistic case, showing that the inclusion of spin introduces a quantum correction to the classical…
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses results…
Although the convergent close-coupling (CCC) method has achieved unprecedented success in obtaining accurate theoretical cross sections for electron-atom scattering, it generally fails to yield converged energy distributions for ionization.…
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a molecular interaction…
In 1954, Vogt and Wannier (Phys. Rev. 95, 1190) predicted that the capture rate of a polarizable neutral atom or molecule by an ion should increase by a factor of two compared to the classical Langevin rate as the collision energy…
We investigate the pre-equilibrium dipole response in the charge-asymmetric reaction $^{40}$Ca+$^{152}$Sm, of recent experimental interest, at several beam energies within the range $[5, 11]$ AMeV and different collision centralities. By…
Protonated methane, CH5+, is a highly fluxional molecule with large spatial motions of the hydrogen atoms. The molecule's anharmonic effects and the delocalized wavefunction of the hydrogen atoms significantly affect the excitation spectrum…
Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a…
In this paper we investigate the possibility to detect the hypothesized liquid-liquid critical point of water in supercooled aqueous solutions of salts. Molecular dynamics computer simulations are conducted on bulk TIP4P water and on an…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…