Abstract：
:High-throughput calculations can be applied to a large number of compounds, in order to discover new useful materials. In the present work, ternary intermetallic compounds are investigated, to find new potentially interesting materials for thermoelectric applications. The screening of stable nonmetallic compounds required for such applications is performed by calculating their electronic structure, using DFT methods. In the first section, the study of the density of states at the Fermi level, of pure elements, binary and ternary compounds, leads to empirically chose the selection criterion to distinguish metals from nonmetals. In the second section, the TiNiSi structure-type is used as a case-study application, through the investigation of 570 possible compositions. The screening leads to the selection of 12 possible semiconductors. The Seebeck coefficient and the lattice thermal conductivity of the selected compounds are calculated in order to identify the most promising ones. Among them, TiNiSi, TaNiP, or HfCoP are shown to be worth a detailed experimental investigation.
journal_name
ACS Comb Scijournal_title
ACS combinatorial scienceauthors
Barreteau C,Crivello JC,Joubert JM,Alleno Edoi
10.1021/acscombsci.0c00133subject
Has Abstractpub_date
2020-12-14 00:00:00pages
813-820issue
12eissn
2156-8952issn
2156-8944journal_volume
22pub_type
杂志文章abstract：:We propose to minimize the sampling time for high-throughput measurements of powder X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS) in synchrotron radiation. The conventional synchrotron radiation powder X-ray diffraction method requires filling of a capillary tube, but a structure-refining diffract...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.0c00174
更新日期：2020-12-14 00:00:00
abstract：:Disulfide exchange screening is a method for evaluating the binding of small molecule fragments to proteins that have at least one accessible cysteine. While operationally simple, it does require a large library of small fragment molecules bearing disulfide-containing side chains. These specialized fragments are not a...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co200038g
更新日期：2011-05-09 00:00:00
abstract：:The Au-Al alloy system was investigated via a combinatorial thin film sputtering method for its potential as a plasmonic material. Au xAl1- x combinatorial libraries were cosputtered from Au and Al elemental targets and the composition, phase, and dielectric function of a ∼350 nm film was determined using energy dispe...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.8b00091
更新日期：2018-11-12 00:00:00
abstract：:In this article, an original one-pot method is utilized to synthesize a variety of derivatives of naphtho[2,1-b]furan-2(1H)-one via a pseudo-four-component domino reaction of aryl aldehydes, acetic anhydride, hippuric acids, and 2-naphthols catalyzed by HSW@SPIONs. This reaction illustrates an array of attractive feat...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.5b00018
更新日期：2015-08-10 00:00:00
abstract：:An expedient and metal-free synthetic protocol for construction of substituted quinolines has been developed from anilines and phenylacetaldehydes using imidazolium cation-based ionic liquids as the reaction medium. Mechanistic analysis indicated that the reaction occurs through C-C and C-N bond formation to produce i...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co500047w
更新日期：2014-11-10 00:00:00
abstract：:The reactions of vinyl malononitriles with 3-phenacylideneoxindoles in ethanol in the presence of DBU as base resulted in the functionalized spirocyclic oxindoles through the domino Michael addition and intramolecular nucleophilic addition to cyano group. On the other hand, the similar reaction in the presence of pipe...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co500006c
更新日期：2014-06-09 00:00:00
abstract：:When isolating binders from yeast displayed combinatorial libraries, a soluble, recombinantly expressed form of the target protein is typically utilized. As an alternative, we describe the use of target proteins displayed as surface fusions on magnetized yeast cells. In our strategy, the target protein is coexpressed ...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.9b00147
更新日期：2019-12-09 00:00:00
abstract：:Polymer-supported N-(2-oxo-ethyl)-derivatized Ser/Thr/Cys-containing dipeptides were synthesized and subjected to acid-mediated tandem N-acylium ion cyclization-nucleophilic addition to yield tetrahydro-2H-oxazolo[3,2-a]pyrazin-5(3H)-ones. The reaction conditions and building-block combinations for stereoselective syn...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co3001567
更新日期：2013-03-11 00:00:00
abstract：:An unprecedented three-component C(sp(3))-H functionalization of 2-alkylazaarenes with aryl aldehydes and 4-hydroxycoumarins was realized, providing azaarene-substituted 3-benzyl-4-hydroxycoumarins in good to excellent yields. These new target compounds displayed broad-spectrum antibacterial activities, providing a ne...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.6b00082
更新日期：2016-09-12 00:00:00
abstract：:Metal-organic frameworks (MOFs) are nanoporous materials with exceptional host-guest properties poised for groundbreaking innovations in gas separation applications according to high-throughput (HT) screening data. However, MOF structural libraries are nearly infinite in practice and so statistical and information tec...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.5b00188
更新日期：2016-05-09 00:00:00
abstract：:The possibility of band gap engineering in graphene opens countless new opportunities for application in nanoelectronics. In this work, the energy gaps of 622 computationally optimized graphene nanoflakes were mapped to topological autocorrelation vectors using machine learning techniques. Machine learning modeling re...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.6b00094
更新日期：2016-11-14 00:00:00
abstract：:A microgradient-heater (MGH) was developed, and its feasibility as a tool for high-throughput materials science experimentation was tested. The MGH is derived from microhot plate (MHP) systems and allows combinatorial thermal processing on the micronano scale. The temperature gradient is adjustable by the substrate ma...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co3000488
更新日期：2012-10-08 00:00:00
abstract：:A novel three-component, two-step, one-pot nucleophilic aromatic substitution (SNAr)-intramolecular cyclization-Suzuki coupling reaction was developed for the synthesis of benzo[h][1,6]naphthyridin-2(1H)-ones (Torins). On the basis of the new efficiently convergent synthetic route, a library of Torin analogs was synth...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.7b00119
更新日期：2017-12-11 00:00:00
abstract：:This paper describes the synthesis of a 300 member library of 3,5-substituted enones. The synthesis starts with 6 different bromoenones that are accessed from the corresponding 1,3 diones. These bromides are then diversified by Suzuki coupling with a variety of aromatic and vinyl boronic acids. Additionally a small se...
journal_title：ACS combinatorial science
pub_type： 信件
doi：10.1021/co200070m
更新日期：2011-07-11 00:00:00
abstract：:A novel immobilized N-chlorosuccinimide resin was developed for peptide disulfide bond formation in combinatorial libraries. The resin is prepared in a simple two-step process from commercial starting materials. Disulfide formation is initiated by adding a peptide solution to the resin, and excess reagent is removed b...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co500003p
更新日期：2014-04-14 00:00:00
abstract：:A potentiometric Pb(II)-selective sensor was fabricated by a combinatorial screening of electrically conducting polysulfoaminoanthraquinone (PSA) nanoparticles as a solid ionophore, ion exchangers (oleic acid (OA) and NaTPB), plasticizers in a polyvinyl chloride (PVC) matrix, membrane thickness, inner filling ion spec...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co400140g
更新日期：2014-03-10 00:00:00
abstract：:This is a report on the early years of combinatorial materials science and technology. High-throughput technologies (HTTs) are found in life- and materials-science laboratories. Although HTTs have long been the standard in life sciences in academia as well as in industry, HTTs in materials science have become the stan...
journal_title：ACS combinatorial science
pub_type： 历史文章,杂志文章,评审
doi：10.1021/acscombsci.8b00189
更新日期：2019-06-10 00:00:00
abstract：:The present investigation reports an easy access to a library of novel spiro-oxindole-pyrrolizine or pyrrolo[1,2-c]thiazole fused coumarin hybrid heterocycles through a one-pot sequential four-component reactions of 2,2-dimethyl-1,3-dioxane-4,6-dione, salicylaldehydes, isatins, and cyclic α-amino acids under ultrasoun...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co500092b
更新日期：2014-10-13 00:00:00
abstract：:Thirteen 5-hetarylaminopyrazoles were synthesized in 62-93% yield through the arylation of 1-isopropyl- and 1-phenyl-5-aminopyrazoles with electrophilic hetarylhalides under optimized conditions. Condensation of 5-hetarylaminopyrazoles with carbonyl compounds facilitated by AcOH or Me(3)SiCl furnished 23 pyrazolo[3,4-...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co300063x
更新日期：2012-08-13 00:00:00
abstract：:Copolymerization of isoprene (IP) with glycidyl methacrylate (GMA) was performed under RAFT (reversible addition-fragmentation chain-transfer) polymerization conditions in a platform for high-output experimentation. Covering the range between 1 and 0.2 molar fraction of IP in the feed, four sets of reactions were carr...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.9b00110
更新日期：2019-12-09 00:00:00
abstract：:A fast and facile synthesis of a series of 4-nitrophenyl 2-azidoethylcarbamate derivatives as activated urea building blocks was developed. The N-Fmoc-protected 2-aminoethyl mesylates derived from various commercially available N-Fmoc-protected α-amino acids, including those having functionalized side chains with acid...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.6b00160
更新日期：2017-03-13 00:00:00
abstract：:A combination of MACOS scale-out and ROMP-derived oligomeric triazole phosphates (OTP(n)) have been successfully utilized for the preparation of a 106-member library of triazole containing benzothiaoxazepine-1,1-dioxides. This report demonstrates the utilization of a suite of soluble OTP(n) reagents for facile (triazo...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co2001839
更新日期：2012-04-09 00:00:00
abstract：:A three-component reaction of a 2-aminoazine, a 2-oxoaldehyde, and a cyclic 1,3-dicarbonyl compound providing access toward a novel class of imidazo[1,2-a]azine derivatives was developed and studied. The scope of the process was thoroughly explored under three different reaction conditions resulting in the generation ...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co5000695
更新日期：2014-10-13 00:00:00
abstract：:A copper-catalyzed efficient one step three component strategy for preparing a library of aminoindolizino[8,7-b]indoles from N-substituted 1-formyl-9H-β-carbolines, secondary amines, and substituted alkynes with high atom economy has been developed. ...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co300123y
更新日期：2012-12-10 00:00:00
abstract：:An efficient method is described for the solid-supported synthesis of imidazo[4,5-b]pyridines and imidazo[4,5-c]pyridines from 2,4-dichloro-3-nitropyridine. The key pyridine building block was reacted with polymer-supported amines, followed by replacement of the second chlorine with amines, nitro group reduction, and ...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co500090t
更新日期：2014-10-13 00:00:00
abstract：:3-Substituted 4-quinolones were synthesized using a one-pot metal-free strategy in moderate to quantitative yields. Carried out in dimethylsulfoxide (DMSO) via a sequential addition of materials, the methodology is tolerant of a wide range of functional groups and applicable to library synthesis. ...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co1000103
更新日期：2011-01-10 00:00:00
abstract：:A set of chemically engineered extracts enriched in compounds including N-N and N-O fragments in their structures was prepared. Bromodomain binding screening and bioguided fractionation led to the identification of one oxime hit that interacts with TcBDF3 with affinity in the submicromolar range and that shows interes...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.7b00172
更新日期：2018-04-09 00:00:00
abstract：:A build/couple/pair (B/C/P) strategy was employed to generate a library of 7936 stereochemically diverse 12-membered macrolactams. All 8 stereoisomers of a common linear amine precursor were elaborated to form the corresponding 8 stereoisomers of two regioisomeric macrocyclic scaffolds via head-to-tail cyclization. Su...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co200161z
更新日期：2012-02-13 00:00:00
abstract：:An efficient and straightforward synthetic protocol has been developed for the diversity-oriented synthesis of highly functionalized piperidines containing a Meldrum's acid moiety via pseudo five-component reaction between aromatic aldehydes, ammonium acetate, substituted β-nitrostyrenes and Meldrum's acid for the gen...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/co4001502
更新日期：2014-03-10 00:00:00
abstract：:The extracellular-related kinase 5 (ERK5) is a promising target for cancer therapy. A high-throughput screen was developed for ERK5, based on the IMAP FP progressive binding system, and used to identify hits from a library of 57 617 compounds. Four distinct chemical series were evident within the screening hits. Resyn...
journal_title：ACS combinatorial science
pub_type： 杂志文章
doi：10.1021/acscombsci.5b00155
更新日期：2016-08-08 00:00:00
