Related papers: A Proposal on Quantum Histone Modification in Gene…
We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…
We propose a new analytical potential function to model proton transfer in the adenine-thymine base pair and develop a non-adiabatic quantum mechanical framework to calculate genetic mutation probabilities. This potential has been used to…
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO$_3$. Structural optimizations in the stable and saddle point configurations for transfer and reorientation allow…
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…
Quantum adiabatic evolution is a dynamical evolution of a quantum system under slow external driving. According to the quantum adiabatic theorem, no transitions occur between non-degenerate instantaneous eigen-energy levels in such a…
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…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
HCN is a key ingredient for synthesizing biomolecules such as nucleobases and amino acids. We calculate 42 reaction rate coefficients directly involved with or in competition with the production of HCN in the early Earth or Titan…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
The thermodynamical properties of heterogeneous DNA sequences are computed by path integral techniques applied to a nonlinear model Hamiltonian. The base pairs relative displacements are interpreted as time dependent paths whose amplitudes…
The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…
A stochastic theory is developed to predict the spectral signature of proton-transfer processes and applied to infrared spectra computed from ab initio molecular-dynamics simulations of a single H$_5$O$_2{}^{+}$ cation. By constraining the…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
The systems exhibiting quantum phase transitions (QPT) are investigated within the Ising model in the transverse field and Heisenberg model with easy-plane single-site anisotropy. Near QPT a correspondence between parameters of these models…
Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in H$_{2}$O + H$_{2}$O collisions. The database includes 231 transitions between the lower $para$- and 210 transitions…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…
The viability of adiabatic quantum computation depends on the slow evolution of the Hamiltonian. The adiabatic switching theorem provides an asymptotic series for error estimates in $1/T$, based on the lowest non-zero derivative of the…
The adiabatic theorem is an important concept in quantum mechanics, it tells that a quantum system subjected to gradually changing external conditions remains to the same instantaneous eigenstate of its Hamiltonian as it initially in. In…
Many physically interesting models show a quantum phase transition when a single parameter is varied through a critical point, where the ground state and the first excited state become degenerate. When this parameter appears as a coupling…