Suchergebnisse - ab initio evolutionary algorithm

Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm von D. Freitas, W., C. Mazzoni, M.S., S. Matos, M.J., R. L. Galvão, B.

“… In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize crystalline structures composed of nitrogen (N6 …”
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Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ high energy density material using ab initio evolutionary algorithms von Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“… $$ N 5 AsF 6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of $$\hbox {N}_5\hbox {AsF}_6 …”
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Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers von Zhang, Bingbing, Tikhonov, Evgenii, Xie, Congwei, Yang, Zhihua, Pan, Shilie

“…  initio evolutionary algorithm. Among them, BaB2O3F2‐I has been synthesized experimentally and confirms the reliability of the method …”
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High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm von Ma, Yanming, Oganov, Artem R., Xie, Yu

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Predicting the crystal structure of N5AsF6 high energy density material using ab initio evolutionary algorithms von Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“… Here, following an ab initio evolutionary prediction and using only the stoichiometry of N 5 AsF 6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM …”
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Exploring new insights in BAlN from evolutionary algorithms ab initio computations von Maiz Hadj Ahmed, H., Benaissa, H., Zaoui, A., Ferhat, M.

“… •Combination of density functional theory and evolutionary structure predictions is used here …”
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Predicting the crystal structure of Formula: see text high energy density material using ab initio evolutionary algorithms von Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“… Here, following an ab initio evolutionary prediction and using only the stoichiometry of [Formula: see text …”
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Using Evolutionary Algorithms and Ab Initio Calculations to Study the Crystal Structure of Intercalated Fe1/3TiS2 Compound von Chubarova, A. A., Mamonova, M. V.

“… Ab initio calculations of the crystal structure and magnetic properties of intercalated Fe …”
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Predicting the crystal structure of \hbox N₅\hbox AsF₆ N5AsF6 high energy density material using ab initio evolutionary algorithms von Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“… $$ N5AsF6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of $$\hbox {N}_5\hbox {AsF}_6 …”
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Predicting the crystal structure of [Formula: see text] high energy density material using ab initio evolutionary algorithms von Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“… Here, following an ab initio evolutionary prediction and using only the stoichiometry of [Formula: see text …”
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Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms von El Mostafa Benchafia, Xianqin Wang, Zafar Iqbal, Sufian Abedrabbo

“… $$ N 5 AsF 6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of $$\hbox {N}_5\hbox {AsF}_6 …”
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New phases of osmium carbide from evolutionary algorithm and ab initio computations von Fadda, Alessandro, Fadda, Giuseppe

“… New crystal phases of osmium carbide are presented in this work. These results were found with the CA code, an evolutionary algorithm (EA …”
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Multiobjective evolutionary algorithm with many tables for purely ab initio protein structure prediction von Brasil, Christiane Regina Soares, Delbem, Alexandre Claudio Botazzo, da Silva, Fernando Luís Barroso

“… Such an approach is called purely ab initio prediction. The article shows that well‐designed multiobjective evolutionary algorithms can predict relevant protein structures in a purely ab initio way …”
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Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys von Liu, Dongyan, Dai, Xuefeng, Wen, Xiaohong, Qin, Gaowu, Meng, Xiangying

“… [Display omitted] •Stable/metastable precipitations in Mg–X (X=Sn, Y, Sc, Ag) alloys are predicted.•The mechanical properties of the predicted intermetallics …”
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A New Efficient Conformational Search Method for ab initio Protein Folding Study: Window Growth Evolutionary Algorithm von Shin, Jae-Min, Lee, Byungkook, Cho, Kwang-Hwi

“… A new conformational search method, WGEA (window growth evolutionary algorithm), is described. In this method, a trial conformation is selected or rejected on the basis of the energy of a selected window of w consecutive residues …”
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Crystal structure prediction using ab initio evolutionary techniques: principles and applications von Oganov, Artem R, Glass, Colin W

“… We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm …”
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Ab initio investigations of the phase stability in tantalum carbides von Yu, Xiao-Xiang, Weinberger, Christopher R., Thompson, Gregory B.

“… Using a variable-composition ab initio evolutionary algorithm, the stability of various tantalum carbide compounds at ambient pressure and at 0K was investigated …”
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Search for stable cocrystals of energetic materials using the evolutionary algorithm USPEX von Pakhnova, Maria, Kruglov, Ivan, Yanilkin, Alexey, Oganov, Artem R

“… and cocrystals of energetic molecules can be studied using the evolutionary algorithm USPEX coupled with forcefields or ab …”
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Evolutionary algorithm to ab initio protein structure prediction with hydrophobic interactions von de Lima, T.W., Gabriel, P.H.R., Delbem, A.C.B., Faccioli, R.A., da Silva, I.N.

“… This paper presents an Evolutionary Algorithm to PSP using an Ab initio approach (ProtPred). The predictions are evaluated using fitness functions based on potential energies …”
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Ab initio protein fold prediction using evolutionary algorithms: Influence of design and control parameters on performance von Djurdjevic, Dusan P., Biggs, Mark J.

“… True ab initio prediction of protein 3D structure requires only the protein primary structure, a physicochemical free energy model, and a search method for identifying the free energy global minimum …”
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