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Using the microscopic-macroscopic model based on the deformed Woods-Saxon single-particle potential and the Yukawa-plus-exponential macroscopic energy we calculated static fission barriers $B_{f}$ for 1305 heavy and superheavy nuclei…

Umbrella sampling is an efficient method for the calculation of free energy changes of a system along well-defined reaction coordinates. However, when multiple parallel channels along the reaction coordinate or hidden barriers in directions…

The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…

A one-step, a two-step, an abridged, a skeletal and four detailed kinetic schemes of hydrogen oxidation have been tested. A new skeletal kinetic scheme of hydrogen oxidation has been developed. The CFD calculations were carried out using…

Configuration transitions of individual molecules and atoms on surfaces are traditionally described with energy barriers and attempt rates using an Arrhenius law. This approach yields consistent energy barrier values, but also attempt rates…

This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…

High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…

In a recent work we have developed a robust chainwise atom-molecule adiabatic passage scheme to produce ultracold ground-state molecules via photo-associating free atoms [J. Qian {\it et.al.} Phys. Rev. A 81 013632 (2010)]. With the help of…

Low energy barrier magnet (LBM) technology has recently been proposed as a candidate for accelerating algorithms based on energy minimization and probabilistic graphs because their physical characteristics have a one-to-one mapping onto the…

Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…

In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…

Approximate Bayesian computation (ABC) using a sequential Monte Carlo method provides a comprehensive platform for parameter estimation, model selection and sensitivity analysis in differential equations. However, this method, like other…

We have measured the fusion cross sections of the 12C(13C, p)24Na reaction through off-line measurement of the beta-decay of 24Na using the beta-gamma coincidence method. Our new measurements in the energy range of Ec.m. = 2.6-3.0 MeV do…

Bio-orthogonal click chemistry has become an indispensable part of the biochemist's toolbox. Despite the wide variety of applications that have been developed in recent years, only a limited number of bio-orthogonal click reactions have…

The geometric properties of $\mathrm{Pb-MnO_2}$ composite electrodes are studied, and a general formula is presented for the length of the triple phase boundary (TPB) on two dimensional (2D) composite electrodes using sphere packing and…

While sophisticated numerical methods for studying equilibrium states have well advanced, quantitative predictions of kinetic behaviour remain challenging. We introduce a reactant-to-barrier (R2B) machine learning model that rapidly and…

Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…

Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…

The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…

We propose an adiabatic reweighting algorithm for computing the free energy along an external parameter from adaptive molecular dynamics simulations. The adaptive bias is estimated using Bayes identity and information from all the sampled…