相关论文: Tracing the minimum-energy path on the free-energy…
Mapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates and mechanisms, yet recovering it via electronic-structure…
A theoretical framework is developed to study the dynamics of protein folding. The key insight is that the search for the native protein conformation is influenced by the rate r at which external parameters, such as temperature, chemical…
Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120…
We calculate the neutrino mean free path and the Equation of State of pure neutron matter at finite temperature within a selfconsistent scheme based on the Brueckner--Hartree--Fock approximation. We employ the nucleon-nucleon part of the…
We address the problem of constructing accurate mathematical models of the dynamics of molecular systems projected on a collective variable. To this aim we introduce an algorithm optimizing the parameters of a standard or generalized…
We use a free energy functional theory to elucidate general properties of heterogeneously ordering, fast folding proteins, and we test our conclusions with lattice simulations. We find that both structural and energetic heterogeneity can…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
We test the theoretical free energy surface (FES) for two-step nucleation (TSN) proposed by Iwamatsu [J. Chem. Phys. 134, 164508 (2011)] by comparing the predictions of the theory to numerical results for the FES recently reported from…
A method is reported for a simple, yet reliable, calculation of electron inelastic mean free paths in condensed phase insulating and conducting materials, from the very low energies of hot electrons up to the high energies characteristic of…
Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…
Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by…
A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and {\gamma}-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art…
To calculate the temperature at which a first-order cosmological phase transition occurs, one must calculate $F_c(T)$, the free energy of a critical bubble configuration. $F_c(T)$ is often approximated by the classical energy plus an…
The Minimum Ignition Energy (MIE) of an initially Gaussian temperature profile is found both by Direct Numerical Simulations (DNS) and from a new novel model. The model is based on solving the heat diffusion equation in zero dimensions for…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
The new simple method of the energy reconstruction for a combined calorimeter, which we called the e/h method, is suggested. It uses only the known e/h ratios and the electron calibration constants and does not require the determination of…
We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH$_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\it ab initio}…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
We present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system where interactions are inexpensive to evaluate numerically.…
Protein folding processes are generally described statistically with the help of multidimensional free energy landscape, typically reduced to a 1-D free energy profile along good reaction co-ordinate. There are many physical parameters…