Works Published in 2010
Displaying works 41 - 60 of 248 in total
Sorted by most recent date added to the index first, which may not be the same as publication date order.
2010 conference paper
New heteroleptic Ru(II) and Os(II) sensitizers for dye-sensitized solar cells based on titania materials
ACS National Meeting Book of Abstracts. http://www.scopus.com/inward/record.url?eid=2-s2.0-79951476458&partnerID=MN8TOARS
Contributors: F. Castellano
Source: ORCID
Added: December 15, 2020
2010 journal article
ChemInform Abstract: PlatinumII Acetylide Photophysics
ChemInform, 42(2), no-no.
Source: ORCID
Added: December 15, 2020
2010 journal article
Excited-State Electron Transfer from Ruthenium-Polypyridyl Compounds to Anatase TiO2 Nanocrystallites: Evidence for a Stark Effect
The Journal of Physical Chemistry B, 114(45), 14596–14604.
Contributors: S. Ardo *, Y. Sun *, F. Castellano* & G. Meyer *
TL;DR:
The unique relative orientation of the electric field and sensitizer afforded by the nanocrystal geometry resulted in unidirectional shifts in the absorption and photoluminescence spectra of the Ru(II) coordination compounds.
(via Semantic Scholar)
Sources: ORCID, Crossref
Added: December 15, 2020
2010 conference paper
Coexistance of spiral and commensurate structures in a triangular antiferromagnet KFe(MoO<inf>4</inf>)<inf>2</inf>
Journal of Physics: Conference Series, 200(SECTION 3).
Contributors: A. Smirnov* , L. Svistov *, L. Prozorova*, A. Zheludev *, M. Lumsden *, E. Ressouche *, O. Petrenko *, M. Hagiwara *
semanticscholar.org (repository)
Source: ORCID
Added: December 4, 2020
2010 journal article
Copper-Catalyzed N-Arylation of Semicarbazones for the Synthesis of Aza-Arylglycine-Containing Aza-Peptides
Organic Letters, 12(13), 2916–2919.
MeSH headings : Aza Compounds / chemical synthesis; Aza Compounds / chemistry; Catalysis; Copper / chemistry; Glycine / analogs & derivatives; Glycine / chemistry; Iodides / chemistry; Molecular Conformation; Peptides / chemical synthesis; Peptides / chemistry; Semicarbazones / chemistry; Stereoisomerism
TL;DR:
Parallel synthesis of 13 aza-arylglycine peptides, based on the hexapeptide sequence of Growth Hormone Releasing Peptide-6 (GHRP-6), was accomplished via selective N-arylation of a semicarbazone peptide building block anchored on Rink amide resin.
(via Semantic Scholar)
Sources: Crossref, ORCID
Added: October 29, 2020
2010 journal article
Dielectric analysis of poly(methyl methacrylate) zinc(II) mono-pinacolborane diphenylporphyrin composites
Polymer, 51(21), 4790–4805.
author keywords: Dielectric analysis (DEA); Polymer Composite; Degradation
Sources: Crossref, ORCID
Added: September 19, 2020
2010 journal article
Evidence for Substrate Preorganization in the Peptidylglycine α-Amidating Monooxygenase Reaction Describing the Contribution of Ground State Structure to Hydrogen Tunneling
Journal of the American Chemical Society, 132(46), 16393–16402.
MeSH headings : Copper / chemistry; Hydrogen / chemistry; Hydroxylation; Mixed Function Oxygenases / chemistry; Mixed Function Oxygenases / metabolism; Multienzyme Complexes / chemistry; Multienzyme Complexes / metabolism; Oxidation-Reduction; Protein Processing, Post-Translational; Quantum Theory; Stereoisomerism
TL;DR:
The authors' data show that all Ν-acylglycines bind sequentially to PHM in an equilibrium-ordered fashion, and the decrease in KIE with hydrophobicity was attributed to a preorganization event which decreased reorganization energy by decreasing the conformational sampling associated with ground state substrate binding.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, ORCID
Added: September 19, 2020
2010 journal article
Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems
The Journal of Physical Chemistry A, 114(37), 10225–10233.
TL;DR:
The Wolf summation is computationally more efficient than the Ewald summation by about a factor of 5 with comparable accuracy and the choice of grid mesh size influences the fitted atomic charges, especially for systems with buried (highly coordinated) atoms.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
10. Reduced Inequalities
(OpenAlex)
Sources: Crossref, ORCID
Added: September 19, 2020
2010 journal article
Investigating the reactivity of benzylic nitriles in palladium-catalyzed cross coupling reactions
Abstracts of Papers of the American Chemical Society, 240.
Contributors: M. Brannock & C. Gorman
Source: ORCID
Added: September 17, 2020
2010 journal article
Block the Inhibitor Binding Site in the Interior of Dehaloperoxidase from Amphitrite Ornata
Biophysical Journal, 98(3), 641a.
TL;DR:
Using resonance Raman spectroscopy, it is demonstrated that the apparent dissociation constants of the para-halogenated phenols mimic the trend observed in the X-ray crystal structures and suggest that a few amino acids surrounding the hydrophobic cavity regulate internal binding of the inhibitor.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water
(OpenAlex)
Sources: Crossref, ORCID
Added: September 7, 2020
2010 journal article
Experimental and Computational Study of the Monomer-Dimer Equilibrium in Dehaloperoxidase from Amphitrite Ornata
Biophysical Journal, 98(3), 640a.
TL;DR:
Small angle X-ray scattering (SAXS) and molecular dynamics simulations are used to develop a systematic approach to characterization of monomer-multimer equilibria based SAXS andX-ray crystallography data.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
14. Life Below Water
(OpenAlex)
Sources: Crossref, ORCID
Added: September 7, 2020
2010 journal article
Aza-1,2,3-triazole-3-alanine Synthesis via Copper-Catalyzed 1,3-Dipolar Cycloaddition on Aza-progargylglycine
The Journal of Organic Chemistry, 75(15), 5385–5387.
MeSH headings : Alanine / analogs & derivatives; Alanine / chemical synthesis; Alkynes / chemistry; Aza Compounds / chemical synthesis; Aza Compounds / chemistry; Catalysis; Chromatography, High Pressure Liquid; Copper / chemistry; Cyclization; Glycine / analogs & derivatives; Glycine / chemistry; Mass Spectrometry
TL;DR:
Circular dichroism spectroscopy in water demonstrated that azapeptides which possess an aza-1,2,3-triazole-3-alanine residue at the Trp(4) position of the GHRP-6 sequence adopt beta-turn conformations.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, ORCID
Added: August 28, 2020
2010 journal article
Solution-phase submonomer diversification of aza-dipeptide building blocks and their application in aza-peptide and aza-DKP synthesis
Journal of Peptide Science, 16(6), 284–296.
author keywords: alkylation; aza-Gly-Xaa; aza-peptide; beta-turn conformation; benzophenone semicarbazone protecting group; DKP; aza-DKP; triazine
MeSH headings : Amino Acid Sequence; Benzophenones / chemistry; Carcinogens / chemistry; Dipeptides / chemical synthesis; Dipeptides / chemistry; Hydrazines / chemistry; Molecular Structure; Semicarbazones / chemistry
Sources: Crossref, ORCID
Added: August 28, 2020
2010 journal article
Use of achiral additives to increase the stereoselectivity in Rh(ii)-catalyzed cyclopropanations
Chemical Communications, 46(6), 910.
TL;DR:
The studies on the effect of various Lewis bases and Brønsted acids as achiral additives on the stereoselectivity of some Rh(ii)-catalyzed cyclopropanations are described.
(via Semantic Scholar)
Sources: Crossref, ORCID
Added: August 28, 2020
2010 journal article
Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species
Chemical Research in Toxicology, 23(1), 171–183.
MeSH headings : Animals; Chemical and Drug Induced Liver Injury; Cluster Analysis; Databases, Factual; Humans; MEDLINE; Mice; Models, Chemical; Molecular Conformation; Quantitative Structure-Activity Relationship
TL;DR:
This is the first study for chemical toxicity prediction that applied QSAR modeling and other cheminformatics techniques to observational data generated by the means of automated text mining with limited manual curation, opening up new opportunities for generating and modeling chemical toxicology data.
(via Semantic Scholar)
Source: Crossref
Added: August 28, 2020
2010 journal article
Quantitative Nanostructure−Activity Relationship Modeling
ACS Nano, 4(10), 5703–5712.
author keywords: nanoparticles; QSAR; cheminformatics; nanotoxicity; modeling
MeSH headings : Animals; Cell Line, Tumor; Humans; Metal Nanoparticles / chemistry; Microscopy, Atomic Force / methods; Models, Statistical; Models, Theoretical; Nanotechnology / methods; Oxides / chemistry; Quantitative Structure-Activity Relationship; Rats; Regression Analysis; Surface Properties; U937 Cells
TL;DR:
The results suggest that QNAR models can be employed for: (i) predicting biological activity profiles of novel nanomaterials, and (ii) prioritizing the design and manufacturing of nanom material toward better and safer products.
(via Semantic Scholar)
Source: Crossref
Added: August 28, 2020
2010 journal article
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set
Journal of Chemical Information and Modeling, 50(12), 2094–2111.
MeSH headings : Benchmarking / methods; Classification / methods; Mutagenicity Tests / methods; Mutagenicity Tests / standards; Principal Component Analysis; Quantitative Structure-Activity Relationship
TL;DR:
This work demonstrates that the DMs based on an ensemble (consensus) model provide systematically better performance than other DMs and can be used to halve the cost of experimental measurements by providing a similar prediction accuracy.
(via Semantic Scholar)
Source: Crossref
Added: August 28, 2020
2010 journal article
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
Journal of Chemical Information and Modeling, 50(7), 1189–1204.
MeSH headings : Animals; Models, Chemical; Molecular Structure; Organometallic Compounds / chemistry; Quantitative Structure-Activity Relationship
TL;DR:
The need for a standardized chemical data curation strategy that should be followed at the onset of any molecular modeling investigation is emphasized and it is demonstrated that in some cases rigorously developed QSAR models could be even used to correct erroneous biological data associated with chemical compounds.
(via Semantic Scholar)
Source: Crossref
Added: August 28, 2020
2010 journal article
Triplet Excited State Distortions in a Pyrazolate Bridged Platinum Dimer Measured by X-ray Transient Absorption Spectroscopy
The Journal of Physical Chemistry A, 114(48), 12780–12787.
Contributors: J. Lockard *, A. Rachford*, G. Smolentsev *, A. Stickrath*, X. Wang*, X. Zhang *, K. Atenkoffer*, G. Jennings *
MeSH headings : Dimerization; Models, Molecular; Molecular Structure; Organoplatinum Compounds / chemical synthesis; Organoplatinum Compounds / chemistry; Platinum / chemistry; Pyrazoles / chemistry; Quantum Theory; X-Ray Absorption Spectroscopy
TL;DR:
The excited-state structure of a dinuclear platinum(II) complex with tert-butyl substituted pyrazolate bridging units is studied by X-ray transient absorption (XTA) spectroscopy to reveal the transient electronic and nuclear geometry.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, ORCID
Added: August 28, 2020
2010 journal article
Excited State Absorption Properties of Pt(II) Terpyridyl Complexes Bearing π-Conjugated Arylacetylides†
The Journal of Physical Chemistry B, 114(45), 14440–14449.
Contributors: X. Wang*, S. Goeb *, Z. Ji * & F. Castellano*
TL;DR:
There is a convergence of theory and experiment given that the excited state absorption properties of these Pt(II) chromophores are determined by localized transitions that resemble open shell radical cation species.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, ORCID
Added: August 28, 2020
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