This paper summarizes our present theoretical understanding of single-molecule kinetics associated with the Michaelis-Menten mechanism of enzymatic reactions. Single-molecule enzymatic turnover experiments typically measure the probability density f(t) of the stochastic waiting time t for individual turnovers. While f(t) can be reconciled with ensemble kinetics, it contains more information tha...

Strain-induced gradients of local electric fields in semiconductor quantum dots can couple to the quadrupole moments of nuclear spins. We develop a theory describing the influence of this quadrupolar coupling on the spin correlators of electron and hole "central" spins localized in such dots. We show that when the quadrupolar coupling strength is comparable to or larger than the hyperfine coupl...

A recently proposed chemomechanical group transfer theory of rotary biomolecular motors is applied to treat single-molecule controlled rotation experiments. In these experiments, single-molecule fluorescence is used to measure the binding and release rate constants of nucleotides by monitoring the occupancy of binding sites. It is shown how missed events of nucleotide binding and release in the...

Collision cross sections and rate constants between two groundstate oxygen molecules are investigated theoretically at translational energies below ∼ 1K and in zero magnetic field. We present calculations for elastic and spinchanging inelastic collision rates for different isotopic combinations of oxygen atoms as a prelude to understanding their collisional stability in ultracold magnetic traps...

In recent research on modelling road collisions very little attention has been paid  to rear-end chain reaction collisions, which is characterized by more than two vehicles involved in a collision at the same time. The core aim of the present research is to develop a methodology to estimate such potential collision probabilities based on a proactive perspective, where deceleration rate to avoid...

Collision cross sections and rate constants between two ground-state oxygen molecules are investigated theoretically at translational energies below ;1 K and in zero magnetic field. We present calculations for elastic and spin-changing inelastic collision rates for different isotopic combinations of oxygen atoms as a prelude to understanding their collisional stability in ultracold magnetic tra...

Understanding the falloff in rate constants of gas-phase unimolecular reaction rate constants as the pressure is lowered is a fundamental problem in chemical kinetics, with practical importance for combustion, atmospheric chemistry, and essentially all gas-phase reaction mechanisms. In the present work, we use our recently developed system-specific quantum RRK theory, calibrated by canonical va...

Cross sections for the rotational (de)excitation of CO by ground state para-and ortho-H 2 are obtained using quantum scattering calculations for collision energies between 1 and 520 cm −1. A new CO−H 2 potential energy surface is employed and its quality is assessed by comparison with explicitly correlated CCSD(T)-R12 calculations. Rate constants for rotational levels of CO up to 5 and temperat...

A combined theoretical and experimental study of the depolarization of selected NO(X(2)Π, v = 0, j, F, ɛ) levels in collisions with a thermal bath of Ar has been carried out. Rate constants for elastic depolarization of rank K = 1 (orientation) and K = 2 (alignment) were extracted from collision-energy-dependent quantum scattering calculations, along with those for inelastic population transfer...