نتایج جستجو برای: mp2

تعداد نتایج: 1615  

2011
Rui Joaquim Carlos Ribeiro

This paper presents MarkPledge3 (MP3), the most efficient specification of the MarkPledge (MP) technique. The MP technique allows the voter to verify that her vote is correctly encrypted with a soundness of 1−2−α, with 20 ≤ α ≤ 30, just by performing a match of a small string (4-5 characters). Due to its simplicity, verifying the election public data (vote encryptions and tally) in MP3 is 2.6 t...

2002
Ibon Alkorta José Elguero

The chiral self-discrimination of twelve molecules showing axial chirality has been studied. They included peroxides, hydrazines, carboxylic acids, amides, and allenes. The homo and heterochiral dimers of the selected compounds, that present two hydrogen bonds, have been studied by means of density functional theory ~B3LYP/6-311G**! and ab initio ~MP2/6-311G** and MP2/6-31111G**! methods. The e...

Journal: :Journal of Molecular Spectroscopy 2021

We present a computationally efficient implementation of double-hybrid density functional theory (DH-DFT) leveraging the dual basis methods Head-Gordon and co-workers resolution-of-the-identity second-order Møller-Plesset (RI-MP2) theory. The B2PLYP, B2GP-PLYP, DSD-BLYP DSD-PBEP86 functionals are applied to assess performance dual-basis on several benchmark test cases, including CONF set confor...

Journal: : 2021

A number of significant structures NH3 (H2O) n (n= 1- 6) clusters have been identified by the quantum chemical methods ( RHF/3-21G, RHF/6-31G**, В3LYP/6-31G**, MP2/6-31G**). The cluster’s geometry configurations and intermolecular energy calculated

Journal: :The journal of physical chemistry. A 2010
Brian E McKinney Joseph J Urban

The design of peptide mimetic compounds is greatly facilitated by the identification of functionalities that can act as peptide replacements. The fluoroalkene moiety has recently been employed for that purpose. The purpose of this work is to examine the conformational ramifications of replacing peptide bonds with fluoroalkene moieties, thus generating peptidomimetics. The alanine dipeptide anal...

Journal: :IJEEIT : International Journal of Electrical Engineering and Information Technology 2023

Electronic commerce or E-commerce is the media through which people can do business activities process online with help of internet. In this buying goods, selling products serve services for are under one roof means there no need to go outside any product product, each and every transaction computer. Luxury box an shop that was founded in 2020. The researcher observe a lack promotions introduce...

Journal: :Physical chemistry chemical physics : PCCP 2009
Jens Antony Björn Brüske Stefan Grimme

Using a recently published benchmark MP2 database of nucleic acid base trimers, the three-body contribution to the interaction energy (TBE, also termed (non)cooperativity) as a function of base composition and complex geometry is studied. In 28 out of 141 cases (or 20%), the counterpoise-corrected MP2/TZV(2df,2pd) TBE exceeds 1 kcal mol(-1). The TBE is below 1 kcal mol(-1) for all trimers in th...

Journal: :The Journal of chemical physics 2004
X L Zhu X C Zeng Y A Lei B Pan

Ab initio all-electron molecular-orbital calculations are carried out to study the structures and relative stability of low-energy silicon clusters (Si(n),n = 12-20). Selected geometric isomers include those predicted by Ho et al. [Nature (London) 392, 582 (1998)] based on an unbiased search with tight-binding/genetic algorithm, as well as those found by Rata et al. [Phys. Rev. Lett. 85, 546 (2...

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