Related papers: Electrostatic forces from reactive molecular orbit…
Recently experiments have shown very significant spin activity in biological molecules such as DNA, proteins, oligopeptides and aminoacids. Such molecules have in common their chiral structure, time reversal symmetry and the absence of…
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation…
Relativistic nucleus-nucleus reactions occur mainly through the Strong or Electromagnetic (EM) interactions. Transport codes often neglect the latter. This work shows the importance of including EM interactions for space radiation…
We coincidently measure the molecular frame photoelectron angular distribution and the ion sum-momentum distribution of single and double ionization of CO molecules by using circularly and elliptically polarized femtosecond laser pulses,…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
This research paper complements our earlier qualitative study of the effect of viscosity and thermal conductivity on the radial oscillation and relaxation of non-rotating neutron stars. The fundamental and first two lowest-frequency excited…
We consider collisions of electric and magnetic polar molecules, taking the OH radical as an example, subject to combined electric and magnetic static fields. We show that the relative orientation of the fields has an important effect on…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the…
The rate of a chemical reaction can often be determined by the properties of a rank-1 saddle and the associated transition state separating reactants and products. We have found evidence that such rates can be controlled and even enhanced…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
We investigate the dynamics of binary mixtures of inelastic particles through event-driven molecular dynamics simulations, focusing on velocity autocorrelation functions (VACFs). The study examines two distinct particle types under varying…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
Recent experiments with Yb-173 and Sr-87 isotopes provide new possibilities to study high spin two-orbital systems. Within these experiments part of the atoms are excited to a higher energy metastable electronic state mimicking an…
The correlation kinetic equation approach is developed that allows describing spin correlations in a material with hopping transport. The quantum nature of spin is taken into account. The approach is applied to the problem of the bipolaron…
Re-based double perovskites (DPs) exhibit a complex interplay of structural and metal-insulator transitions. Here we systematically study the ground state electronic and structural properties for a family of Re-based DPs $A_2B$ReO$_6$…
In recent years, certain molecular crystals have been reported to possess surprising flexibility by undergoing significant elastic or plastic deformation in response to mechanical loads. However, despite this experimental evidence, there…
Chemical affinities are responsible for driving active matter systems out of equilibrium. At the nano-scale, molecular machines interact with the surrounding environment and are subjected to external forces. The mechano-chemical coupling…