相关论文: Thermal Isomerization Rates in Retinal Analogues u…
Tunnelling reactions of molecules embedded on cryogenic noble-gas matrices are being used in fundamental studies of how reactivity varies with the nature of the supposedly inert matrix as well as pointers to the chemistry occurring in the…
The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt…
We investigate the potential of numerical algorithms to decipher the kinetic parameters involved in multi-step chemical reactions. To this end we study a dimerization kinetics of protein as a model system. We follow the dimerization…
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…
Colliding flows are a commonly used scenario for the formation of molecular clouds in numerical simulations. Due to the thermal instability of the warm neutral medium, turbulence is produced by cooling. We carry out a two-dimensional…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
Chemical systems are traditionally described by lists of species, reactions, and externally imposed kinetic laws, a framework that lacks an intrinsic algebraic structure governing how transformations compose. We propose an axiomatic…
The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
We develop a method to compute thermally-mediated transition rates between the ground state and long-lived isomers in nuclei. We also establish criteria delimiting a thermalization temperature above which a nucleus may be considered a…
We extend our earlier shear-transformation-zone (STZ) theory of amorphous plasticity to include the effects of thermally assisted molecular rearrangements. This version of our theory is a substantial revision and generalization of…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
The accuracy of rate constants calculated using transition state theory depends crucially on the correct identification of a recrossing--free dividing surface. We show here that it is possible to define such optimal dividing surface in…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After…