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Ab initio molecular dynamics description of proton transfer at water-tricalcium silicate interface
(2020-10-01)
For the first time, an ab initio molecular dynamics simulation was performed to describe the C3S/water interface. The simulation shows that oxides with favorable environment are protonated at first, creating very stable ...
Análise de algoritmos eficientes para uso em dinâmica molecular ab initio direta
(Universidade Federal de Minas GeraisUFMG, 2014-07-31)
A software that integrates classical equations of motion was developed. The program named DRKAI (Dinâmica Runge Kutta ab initio) was first tested in a simple differential equation, which has analytical solution, showing ...
Applying many-body expansion aiming to make ab in initio molecular dynamics more efficient
(Sociedade Brasileira de FísicaÁguas de Lindóia, 2013-05-13)
In this present work we present a methodology that aims to apply the many-body expansion to decrease the computational cost of ab initio molecular dynamics, keeping acceptable accuracy on the results. We implemented this ...
An Ab Initio Multiple Cloning Method for Non-Adiabatic ExcitedState Molecular Dynamics in NWChem
(American Chemical Society, 2021-06)
The recently developed ab initio multiple cloning (AIMC) approach based on the multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. ...
Techniques for the execution profile analysis and optimization of computational chemistry programs.
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Ab initio molecular dynamics study of amorphous CdTeOx alloys: Structural properties
(AMER PHYSICAL SOC, 2009)
Theoretical insights into the activation of N2O by a model Frustrated Lewis Pair. An ab-initio metadynamics study
(Elsevier, 2020)
Frustrated Lewis Pairs (FLPs) are a prominent class of substances capable of activation of small molecules. Albeit several experimental and theoretical studies devoted to the activation of greenhouse gases were recently ...