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  • Water-structuring molecules and nanomaterials enhance radiofrequency heating in biologically relevant solutions 

    Lara, Nadia C.; Haider, Asad A.; Ho, Jason C.; Wilson, Lon J.; Barron, Andrew R.; Curley, Steven A.; Corr, Stuart J. (2016)
    For potential applications in nano-mediated radiofrequency cancer hyperthermia, the nanomaterial under investigation must increase the heating of any aqueous solution in which it is suspended when exposed to radiofrequency ...
  • Molecular origin of the weak susceptibility of kinesin velocity to loads and its relation to the collective behavior of kinesins 

    Wang, Qian; Diehl, Michael R.; Jana, Biman; Cheung, Margaret S.; Kolomeisky, Anatoly B.; Onuchic, José N. (2017)
    Motor proteins are active enzymatic molecules that support important cellular processes by transforming chemical energy into mechanical work. Although the structures and chemomechanical cycles of motor proteins have been ...
  • Molecular machines open cell membranes 

    García-López, Víctor; Chen, Fang; Nilewski, Lizanne G.; Duret, Guillaume; Aliyan, Amir; Kolomeisky, Anatoly B.; Robinson, Jacob T.; Wang, Gufeng; Pal, Robert; Tour, James M. (2017)
    Beyond the more common chemical delivery strategies, several physical techniques are used to open the lipid bilayers of cellular membranes[1]. These include using electric[2] and magnetic[3] fields, temperature[4], ...
  • Valuing the Air Quality Effects of Biochar Reductions on Soil NO Emissions 

    Pourhashem, Ghasideh; Rasool, Quazi Z.; Zhang, Rui; Medlock, Kenneth B.; Cohan, Daniel S.; Masiello, Caroline A. (2017)
    While it is clear that biochar can alter soil N2O emissions, data on NO impacts are scarce. Reports range from 0 to 67% soil NO emission reductions postbiochar amendment. We use regional air quality and health cost models ...
  • Practical Singly and Doubly Electrophilic Aminating Agents: A New, More Sustainable Platform for Carbon–Nitrogen Bond Formation 

    Kattamuri, Padmanabha V.; Yin, Jun; Siriwongsup, Surached; Kwon, Doo-Hyun; Ess, Daniel H.; Li, Qun; Li, Guigen; Yousufuddin, Muhammed; Richardson, Paul F.; Sutton, Scott C.; Kürti, László (2017)
    Given the importance of amines in a large number of biologically active natural products, active pharmaceutical ingredients, agrochemicals, and functional materials, the development of efficient C–N bond-forming methods ...
  • Bifunctional metal phosphide FeMnP films from single source metal organic chemical vapor deposition for efficient overall water splitting 

    Zhao, Zhenhuan; Schipper, Desmond E.; Leitner, Andrew P.; Thirumalai, Hari; Chen, Jing-Han; Xie, Lixin; Qin, Fan; Alam, Md Kamrul; Grabow, Lars C.; Chen, Shuo; Wang, Dezhi; Ren, Zhifeng; Wang, Zhiming; Whitmire, Kenton H.; Bao, Jiming (2017)
    Developing stable and efficient bifunctional catalysts for overall water splitting into hydrogen and oxygen is a critical step in the realization of several clean-energy technologies. Here we report a robust and highly ...
  • Direct and Stereospecific Synthesis of N-H and N-Alkyl Aziridines from Unactivated Olefins Using Hydroxylamine-O-Sulfonic Acids 

    Ma, Zhiwei; Zhou, Zhe; Kürti, László (2017)
    A RhII-catalyzed direct and stereospecific N-H- and N-alkyl aziridination of olefins is reported that uses hydroxylamine-O-sulfonic acids as inexpensive, readily available, and nitro group-free aminating reagents. Unactivated ...
  • Iron carbonyl clusters with ECl2 units (E = P, As) 

    Schipper, Desmond E.; Chen, Jing-Han; Whitmire, Kenton H. (2017)
    Reaction of [PPN][HFe(CO)4] (PPN = bis(triphenylphosphine)iminium) with PCl3 in a 1:1 ratio produced small amounts of [PPN][P{Fe(CO)4}2Cl2] ([PPN][Ia]). Reaction of [Et4N][HFe(CO)4] with AsCl3 in a 1:0.75 ratio in THF at ...
  • Selective activation of TNFR1 and NF-κB inhibition by a novel biyouyanagin analogue promotes apoptosis in acute leukemia cells 

    Savva, Christiana G.; Totokotsopoulos, Sotirios; Nicolaou, Kyriakos C.; Neophytou, Christiana M.; Constantinou, Andreas I. (2016)
    Background: Acquired resistance towards apoptosis is a hallmark of cancer. Elimination of cells bearing activated oncogenes or stimulation of tumor suppressor mediators may provide a selection pressure to overcome resistance. ...
  • Dirhodium-catalyzed C-H arene amination using hydroxylamines 

    Paudyal, Mahesh P.; Adebesin, Adeniyi Michael; Burt, Scott R.; Ess, Daniel H.; Ma, Zhiwei; Kürti, László; Falck, John R. (2016)
    Primary and N-alkyl arylamine motifs are key functional groups in pharmaceuticals, agrochemicals, and functional materials, as well as in bioactive natural products. However, there is a dearth of generally applicable methods ...
  • Tunable Surface Properties of Aluminum Oxide Nanoparticles from Highly Hydrophobic to Highly Hydrophilic 

    Al-Shatty, Wafaa; Lord, Alex M.; Alexander, Shirin; Barron, Andrew R. (2017)
    The formation of materials with tunable wettability is important for applications ranging from antifouling to waterproofing surfaces. We report the use of various low-cost and nonhazardous hydrocarbon materials to tune the ...
  • Distinguishing mechanisms underlying EMT tristability 

    Jia, Dongya; Jolly, Mohit K; Tripathi, Satyendra C; Den Hollander, Petra; Huang, Bin; Lu, Mingyang; Celiktas, Muge; Ramirez-Peña, Esmeralda; Ben-Jacob, Eshel; Onuchic, José N; Hanash, Samir M; Mani, Sendurai A; Levine, Herbert (2017-11-01)
    Abstract Background The Epithelial-Mesenchymal Transition (EMT) endows epithelial-looking cells with enhanced migratory ability during embryonic development and tissue repair. ...
  • Isotope effects in aqueous solvation of simple halides 

    Videla, Pablo E.; Rossky, Peter J.; Laria, D. (2018)
    We present a path-integral-molecular-dynamics study of the thermodynamic stabilities of DOH⋯ X− and HOD⋯ X− (X = F, Cl, Br, I) coordination in aqueous solutions at ambient conditions. In agreement with experimental evidence, ...
  • Physical-chemical mechanisms of pattern formation during gastrulation 

    Bozorgui, Behnaz; Kolomeisky, Anatoly B.; Teimouri, Hamid (2018)
    Gastrulation is a fundamental phase during the biological development of most animals when a single layer of identical embryo cells is transformed into a three-layer structure, from which the organs start to develop. Despite ...
  • Projected coupled cluster theory 

    Qiu, Yiheng; Henderson, Thomas M.; Zhao, Jinmo; Scuseria, Gustavo E. (2017)
    Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially ...
  • Full-waveform inversion of triplicated data using a normalized-correlation-coefficient-based misfit function 

    Tao, Kai; Grand, Stephen P.; Niu, Fenglin (2017)
    In seismic full-waveform inversion (FWI), the choice of misfit function determines what information in data is used and ultimately affects the resolution of the inverted images of the Earth's structure. Misfit functions ...
  • Imaging the polymerization of multivalent nanoparticles in solution 

    Kim, Juyeong; Ou, Zihao; Jones, Matthew R.; Song, Xiaohui; Chen, Qian (2017)
    Numerous mechanisms have been studied for chemical reactions to provide quantitative predictions on how atoms spatially arrange into molecules. In nanoscale colloidal systems, however, less is known about the physical rules ...
  • Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods 

    Motta, Mario; Ceperley, David M.; Chan, Garnet Kin-Lic; Gomez, John A.; Gull, Emanuel; Guo, Sheng; Jiménez-Hoyos, Carlos A.; Lan, Tran Nguyen; Li, Jia; Ma, Fengjie; Millis, Andrew J.; Prokof’ev, Nikolay V.; Ray, Ushnish; Scuseria, Gustavo E.; Sorella, Sandro; Stoudenmire, Edwin M.; Sun, Qiming; Tupitsyn, Igor S.; White, Steven R.; Zgid, Dominika; Zhang, Shiwei (2017)
    We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the ...
  • Fluorinated h-BN as a magnetic semiconductor 

    Radhakrishnan, Sruthi; Das, Deya; Samanta, Atanu; de los Reyes, Carlos A.; Deng, Liangzi; Alemany, Lawrence B.; Weldeghiorghis, Thomas K.; Khabashesku, Valery N.; Kochat, Vidya; Jin, Zehua; Sudeep, Parambath M.; Martí, Angel A.; Chu, Ching-Wu; Roy, Ajit; Tiwary, Chandra Sekhar; Singh, Abhishek K.; Ajayan, Pulickel M. (2017)
    We report the fluorination of electrically insulating hexagonal boron nitride (h-BN) and the subsequent modification of its electronic band structure to a wide bandgap semiconductor via introduction of defect levels. The ...
  • Superhydrophilic Functionalization of Microfiltration Ceramic Membranes Enables Separation of Hydrocarbons from Frac and Produced Water 

    Maguire-Boyle, Samuel J.; Huseman, Joseph E.; Ainscough, Thomas J.; Oatley-Radcliffe, Darren L.; Alabdulkarem, Abdullah A.; Al-Mojil, Sattam Fahad; Barron, Andrew R. (2017)
    The environmental impact of shale oil and gas production by hydraulic fracturing (fracking) is of increasing concern. The biggest potential source of environmental contamination is flowback and produced water, which is ...

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