Related papers: First principles molecular dynamics simulation of …
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
We report a molecular dynamics (MD) simulation study of reverse osmosis desalination using nanoporous monolayer graphene passivated by SiH$_2$ and Si(OH)$_2$ functional groups. A highly accurate and detailed polarizable molecular mechanics…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
This paper is being withdrawn by the authors in order to correct some errors and also to introduce improved theoretical techniques.
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
This paper has been withdrawn by the authors due to new experimental results.
This paper has been withdrawn.
This paper has been withdrawn by the author due to some problems. Please contact me.
The paper has been withdrawn.
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
(Abbreviated) In this paper we report on the development of a multiscale method for simulating complex liquid-liquid systems such as water in contact with oil containing asphaltenes. We consider simulations where water drops covered with…
This paper has been withdrawn by the author(s), due a crucial error in Eqn. 30.
This paper has been withdrawn due to same as quant-ph/9908068
This paper has been withdrawn by the author due to a crucial error in mathematical derivation and copyrights.
This note has been withdrawn.
This paper has been withdrawn by the author due to errors.
Mathematical models of joint filtration of liquids are the main part of mathema-tical models of oil displacement by suspension. Since mining is a very important and urgent economic task, exact modeling of joint filtration of two different…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
This paper has been withdrawn because of serious errors.
This paper has been withdrawn, since it contains a corollary with impossible consequences and the source of an error is currently unknown.