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Enhanced sampling methods for molecular dynamics simulations
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …
molecular dynamics simulations and allow the sampling of larger portions of the …
Modeling Amorphous Microporous Polymers for CO2 Capture and Separations
This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
LASSI: A lattice model for simulating phase transitions of multivalent proteins
Many biomolecular condensates form via spontaneous phase transitions that are driven by
multivalent proteins. These molecules are biological instantiations of associative polymers …
multivalent proteins. These molecules are biological instantiations of associative polymers …
Commensurate adsorption of hydrocarbons and alcohols in microporous metal organic frameworks
1.1. Background and History Commensurate adsorption is an interesting and important
phenomenon occurring during adsorption processes, where the molecular size and shape …
phenomenon occurring during adsorption processes, where the molecular size and shape …
Springer series in statistics
The idea for this book came from the time the authors spent at the Statistics and Applied
Mathematical Sciences Institute (SAMSI) in Research Triangle Park in North Carolina …
Mathematical Sciences Institute (SAMSI) in Research Triangle Park in North Carolina …
[ספר][B] Molecular modelling: principles and applications
AR Leach - 2001 - books.google.com
This book provides a detailed description of the techniques employed in molecular modeling
and computational chemistry. The first part of the book covers the two major methods used to …
and computational chemistry. The first part of the book covers the two major methods used to …
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
A new set of united-atom Lennard-Jones interaction parameters for n-alkanes is proposed
from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte …
from fitting to critical temperatures and saturated liquid densities. Configurational-bias Monte …
Particle markov chain monte carlo methods
Summary Markov chain Monte Carlo and sequential Monte Carlo methods have emerged as
the two main tools to sample from high dimensional probability distributions. Although …
the two main tools to sample from high dimensional probability distributions. Although …
[ספר][B] Monte Carlo strategies in scientific computing
JS Liu, JS Liu - 2001 - Springer
This book provides a self-contained and up-to-date treatment of the Monte Carlo method
and develops a common framework under which various Monte Carlo techniques can be" …
and develops a common framework under which various Monte Carlo techniques can be" …
On the inner workings of Monte Carlo codes
We review state-of-the-art Monte Carlo (MC) techniques for computing fluid coexistence
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …
properties (Gibbs simulations) and adsorption simulations in nanoporous materials such as …