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open access

Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins

Description: This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
Date: October 4, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
open access

Crystal structure of (3E,5E)-3,5-bis[4-(diethylazaniumyl)benzylidene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Description: This article describes the crystal structure of the title compound, and examines application as an agent for locating cancer cells with two-photon excited fluorescence as as a potential agent for a photodynamic treatment of cancer. This article includes supporting information with computing details of the study.
Date: November 4, 2015
Creator: Nesterov, Volodymyr V.; Zakharov, Lev N.; Nesterov, Vladimir N. & Shulaev, Vladimir
open access

A Dual-Modality System for Both Multi-Color Ultrasound-Switchable Fluorescence and Ultrasound Imaging

Description: This article discusses the development of a dual-modality imaging system by combining recently developed ultrasound-switchable fluorescence (USF) imaging technology with the conventional ultrasound (US) B-mode imaging.
Date: February 4, 2017
Creator: Kandukuri, Jayanth; Yu, Shuai; Cheng, Bingbing; Bandi, Venugopal; D'Souza, Francis; Nguyen, Kytai T. et al.
open access

IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures-Revised and Updated. Part 3. Neat Organic Solvents

Description: Article on the solubility of polycyclic aromatic hydrocarbons in pure and organic solvent mixtures. This work updates volumes 54, 58, and 59 in the IUPAC Solubility Data Series and presents solubility data for polycyclic aromatic hydrocarbon solutes dissolved in neat organic solvents.
Date: March 4, 2013
Creator: Acree, William E. (William Eugene)
open access

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Description: This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date: February 4, 2013
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
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