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Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]

Description: This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date: October 31, 2018
Creator: Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés

The 2019 materials by design roadmap

Description: This roadmap article presents an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed.
Date: October 24, 2018
Creator: Albieri, Kirstin; Buongiorno Nardelli, Marco; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav et al.

Combined effects of elevated temperature and Deepwater Horizon oil exposure on the cardiac performance of larval mahi-mahi, Coryphaena hippurus

Description: This article investigates physiological responses of larval fish to interactions between anthropogenic crude oile xposure andn atural factors.
Date: October 17, 2018
Creator: Perrichon, Prescilla; Mager, Edward M.; Pasparakis, Christina; Stieglitz, John D.; Benetti, Daniel D.; Grosell, Martin et al.

Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand

Description: This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date: October 11, 2018
Creator: Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel

Negotiating local versus global needs in the International Long Term Ecological Research Network’s socio-ecological research agenda

Description: This article describes the assessment of six long-term socio-ecological research (LTSER) platforms through site visits, coupled with reflections and insights of the platform managers.
Date: October 5, 2018
Creator: Holzer, J. M.; Adamescu, M. C.; Bonet-García, F. J.; Díaz-Delgado, R.; Dick, J.; Grove, J. M. et al.

An “ideal lignin” facilitates full biomass utilization

Description: This article describes the ideal nature of the Catechyl lignin (C-lignin) via a revised compositional characterization of the vanilla seed coat fiber, new features of the C-lignin's reactivity and stability, and successful attempts at converting it to monomers in near-quantitative yields.
Date: September 28, 2018
Creator: Li, Yanding; Shuai, Li; Kim, Hoon; Hussain Motagamwala, Ali; Mobley, Justin K.; Yue, Fengxia et al.

A dynamic model of lignin biosynthesis in Brachypodium distachyon

Description: This article proposes a dynamic mathematical model that integrates various datasets and other information regarding the lignin pathway in Brachypodium distachyon and permits explanations for some counterintuitive observations.
Date: September 19, 2018
Creator: Faraji, Mojdeh; Fonseca, Luis L.; Escamilla-Treviño, Luis; Barros, Jaime; Engle, Nancy L.; Yang, Zamin K. et al.

Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)

Description: This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.
Date: September 12, 2018
Creator: Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.

Estimating Individual Tree Height and Diameter at Breast Height (DBH) from Terrestrial Laser Scanning (TLS) Data at Plot Level

Description: This article explores the methods of using terrestrial laser scanning (TLS) technology to obtain point cloud data and estimate individual tree height and diameter at breast height (DBH) at plot level in regions with complex terrain.
Date: July 4, 2018
Creator: Liu, Guangjie; Wang, Jinliang; Dong, Pinliang; Chen, Yun & Liu, Zhiyuan