Transformation of Quasiconvex Functions to Eliminate Local Minima
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Optimization Theory and Applications"
DOI: 10.1007/s10957-018-1223-7
Abstract: Quasiconvex functions present some difficulties in global optimization, because their graph contains “flat parts”; thus, a local minimum is not necessarily the global minimum. In this paper, we show that any lower semicontinuous quasiconvex function… read more here.
Keywords: quasiconvex function; global minimum; quasiconvex functions; local minima ... See more keywords
The conformational space of diphenylamine-2,2'-dicarboxaldehyde. “Whoever reports a saying in the name of the one who said it brings redemption to the world.”
Sign Up to like & getrecommendations! Published in 2019 at "Structural Chemistry"
DOI: 10.1007/s11224-019-1291-9
Abstract: Diphenylamine-2,2'-dicarboxaldehyde (DPADA), first reported in 1961, has served as a key building block (head unit) in dicarbonyl-diamine condensations, providing a variety of pincer-style Schiff-base ligands, leading to macrocyclic metallic complexes. The present article reports a… read more here.
Keywords: global minimum; diphenylamine; dpada monohydrazone; diphenylamine dicarboxaldehyde ... See more keywords
TGMin: A global-minimum structure search program based on a constrained basin-hopping algorithm
Sign Up to like & getrecommendations! Published in 2017 at "Nano Research"
DOI: 10.1007/s12274-017-1553-z
Abstract: In this article, we introduce Tsinghua Global Minimum (TGMin) as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-hopping (BH) algorithm implemented in… read more here.
Keywords: search; global minimum; program; constrained basin ... See more keywords
Predicting a two-dimensional P2S3 monolayer: A global minimum structure
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.08.061
Abstract: Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio molecular… read more here.
Keywords: global minimum; two dimensional; structure; p2s3 monolayer ... See more keywords
Predicting the Most Stable Aptamer/Target Molecule Complex Configuration Using a Stochastic-Tunnelling Basin-Hopping Discrete Molecular Dynamics Method: A Novel Global Minimum Search Method for a Biomolecule Complex
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Structural Biotechnology Journal"
DOI: 10.1016/j.csbj.2019.06.021
Abstract: This study proposed a novel global minimum search method for predicting the most stable biomolecule complex, which combines the strengths of three global minimum search methods (stochastic tunnelling, basin hopping, and discrete molecular dynamics) to… read more here.
Keywords: search; global minimum; tunnelling basin; method ... See more keywords
Are zinc clusters really amorphous? A detailed protocol for locating global minimum structures of clusters.
Sign Up to like & getrecommendations! Published in 2018 at "Nanoscale"
DOI: 10.1039/c8nr05517c
Abstract: We report the results of a conjoint experimental/theoretical effort to assess the structures of free-standing zinc clusters with up to 73 atoms. Experiment provides photoemission spectra for ZnN- cluster anions, to be used as fingerprints… read more here.
Keywords: minimum structures; structures clusters; global minimum; clusters really ... See more keywords
Planar pentacoordinate carbon in a sulphur-surrounded boron wheel: the global minimum of CB5S5.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d1cc07313c
Abstract: We report a σ + π double aromatic CB5S5+ cluster, the first global minimum unusually having a planar hypercoordinate carbon inside a boron wheel. Five peripheral sulfur atoms stabilize the carbon-centered boron wheel by weakening… read more here.
Keywords: carbon; cb5s5; global minimum; boron ... See more keywords
Conjugation trumps cumulation: the global minimum on the C3H4O surface
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Physics"
DOI: 10.1080/00268976.2021.1979263
Abstract: Methylketene (CH3CHCO) and acrolein (CH2CHCHO) have received considerable attention from both theoreticians and experimentalists. In a number of computational studies, it has been identified that b... read more here.
Keywords: minimum c3h4o; global minimum; c3h4o surface; conjugation trumps ... See more keywords
Hessian spectrum at the global minimum of high-dimensional random landscapes
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics A: Mathematical and Theoretical"
DOI: 10.1088/1751-8121/aae74f
Abstract: Using the replica method we calculate the mean spectral density of the Hessian matrix at the global minimum of a random $N \gg 1$ dimensional isotropic, translationally invariant Gaussian random landscape confined by a parabolic… read more here.
Keywords: high dimensional; spectrum global; global minimum; minimum high ... See more keywords
Search for Global Minimum Structures of P2n+1+ (n = 1–15) Using xTB-Based Basin-Hopping Algorithm
Sign Up to like & getrecommendations! Published in 2021 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.694156
Abstract: A new program for searching global minimum structures of atomic clusters using basin-hopping algorithm based on the xTB method was developed here. The program can be performed with a much higher speed than its replacement… read more here.
Keywords: hopping algorithm; minimum structures; global minimum; program ... See more keywords