Now showing items 249-268 of 430

    • On the difference between variational and unitary coupled cluster theories 

      Harsha, Gaurav; Shiozaki, Toru; Scuseria, Gustavo E. (2018)
      There have been assertions in the literature that the variational and unitary forms of coupled cluster theory lead to the same energy functional. Numerical evidence from previous authors was inconsistent with this claim, ...
    • On the equivalence of LIST and DIIS methods for convergence acceleration 

      Garza, Alejandro J.; Scuseria, Gustavo E. (2015)
      Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods ...
    • On the hydrodynamics of swimming enzymes 

      Bai, Xiaoyu; Wolynes, Peter G. (2015)
      Several recent experiments suggest that rather generally the diffusion of enzymes may be augmented through their activity. We demonstrate that such swimming motility can emerge from the interplay between the enzyme energy ...
    • On the pH-Responsive, Charge-Selective, Polymer-Brush-Mediated Transport Probed by Traditional and Scanning Fluorescence Correlation Spectroscopy 

      Daniels, C.R.; Tauzin, L.J.; Foster, E.; Advincula, R.C.; Landes, C.F. (2013)
      The complete and reversible charge-selective sequestration of fluorophores by a weak polyelectrolyte brush, poly(2-(dimethylamino)ethylmethacrylate) (PDMAEMA) was demonstrated using fluorescence correlation spectroscopy ...
    • Operating principles of Notch–Delta–Jagged module of cell–cell communication 

      Jolly, Mohit Kumar; Boareto, Marcelo; Lu, Mingyang; Onuchic, José N.; Clementi, Cecilia; Ben-Jacob, Eshel (2015)
      Notch pathway is an evolutionarily conserved cell–cell communication mechanism governing cell-fate during development and tumor progression. It is activated when Notch receptor of one cell binds to either of its ligand—Delta ...
    • The opposite effects of sodium and potassium cations on water dynamics 

      Zhang, Qiang; Chen, Hailong; Wu, Tianmin; Jin, Tan; Pan, Zhijun; Zheng, Junrong; Gao, Yiqin; Zhuang, Wei (2017)
      Water rotational dynamics in NaSCN and KSCN solutions at a series of concentrations are investigated using femtosecond infrared spectroscopy and theory. Femtosecond infrared measurements, consistent with previous NMR ...
    • Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films 

      McCleskey, T. Mark; Bauer, Eve; Jia, Quanxi; Burrell, Anthony K.; Scott, Brian L.; Conradson, Steven D.; Mueller, Alex; Roy, Lindsay; Wen, Xiaodong; Scuseria, Gustavo E.; Martin, Richard L. (2013)
      We report a solution based synthesis of epitaxial thin films of neptunium oxide and plutonium oxide. Actinides represent a challenge to first principle calculations due to features that arise from f orbital interactions. ...
    • Optical characterization of single plasmonic nanoparticles 

      Olson, Jana; Dominguez-Medina, Sergio; Hoggard, Anneli; Wang, Lin-Yung; Chang, Wei-Shun; Link, Stephan (2014)
      This tutorial review surveys the optical properties of plasmonic nanoparticles studied by various single particle spectroscopy techniques. The surface plasmon resonance of metallic nanoparticles depends sensitively on the ...
    • Optical study of local strain related disordering in CVD-grown MoSe2ᅠmonolayers 

      Krustok, J.; Raadik, T.; Jaaniso, R.; Kiisk, V.; Sildos, I.; Marandi, M.; Komsa, H.-P.; Li, B.; Zhang, X.; Gong, Y.; Ajayan, P.M. (2016)
      We present temperature dependent micro-photoluminescence and room temperature photoreflectance spectroscopy studies on aged MoSe2 monolayers with high surface roughness. A0 and B0 exciton bands were detected at 1.512 eV ...
    • Optimal Length of Conformational Transition Region in Protein Search for Targets on DNA 

      Kochugaeva, Maria P.; Berezhkovskii, Alexander M.; Kolomeisky, Anatoly B. (2017)
      The starting point of many fundamental biological processes is associated with protein molecules finding and recognizing specific sites on DNA. However, despite a large number of experimental and theoretical studies on ...
    • Organic synthesis: the art and science of replicating the molecules of living nature and creating others like them in the laboratory 

      Nicolaou, K.C. (2014)
      Synthetic organic chemists have the power to replicate some of the most intriguing molecules of living nature in the laboratory and apply their developed synthetic strategies and technologies to construct variations of ...
    • Paintable Battery 

      Singh, Neelam; Galande, Charudatta; Miranda, Andrea; Mathkar, Akshay; Gao, Wei; Reddy, Arava Leela Mohana; Vlad, Alexandru; Ajayan, Pulickel M. (2012)
      If the components of a battery, including electrodes, separator, electrolyte and the current collectors can be designed as paints and applied sequentially to build a complete battery, on any arbitrary surface, it would ...
    • Pair extended coupled cluster doubles 

      Henderson, Thomas M.; Bulik, Ireneusz W.; Scuseria, Gustavo E. (2015)
      The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and ...
    • Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory 

      Scuseria, Gustavo E.; Henderson, Thomas M.; Bulik, Ireneusz W. (2013)
      We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best ...
    • Pathway structure determination in complex stochastic networks with non-exponential dwell times 

      Li, Xin; Kolomeisky, Anatoly B.; Valleriani, Angelo (2014)
      Analysisᅠof complexᅠnetworksᅠhas been widely used as a powerful tool for investigating various physical, chemical, and biological processes. To understand the emergentᅠpropertiesᅠof these complex systems, one of the most ...
    • Patterning of supported gold monolayers via chemical lift-off lithography 

      Slaughter, Liane S.; Cheung, Kevin M.; Kaappa, Sami; Cao, Huan H.; Yang, Qing; Young, Thomas D.; Serino, Andrew C.; Malola, Sami; Olson, Jana M.; Link, Stephan; Häkkinen, Hannu; Andrews, Anne M.; Weiss, Paul S. (2017)
      The supported monolayer of Au that accompanies alkanethiolate molecules removed by polymer stamps during chemical lift-off lithography is a scarcely studied hybrid material. We show that these Au–alkanethiolate layers on ...
    • Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes 

      Mo, Yuxiang; Tian, Guocai; Car, Roberto; Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin (2016)
      Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the ...
    • Periodic, Quasi-periodic and Chaotic Dynamics in Simple Gene Elements with Time Delays 

      Suzuki, Yoko; Lu, Mingyang; Ben-Jacob, Eshel; Onuchic, José N. (2016)
      Regulatory gene circuit motifs play crucial roles in performing and maintaining vital cellular functions. Frequently, theoretical studies of gene circuits focus on steady-state behaviors and do not include time delays. In ...
    • Perylene Diimide as a Precise Graphene-like Superoxide Dismutase Mimetic 

      Jalilov, Almaz S.; Nilewski, Lizanne G.; Berka, Vladimir; Zhang, Chenhao; Yakovenko, Andrey A.; Wu, Gang; Kent, Thomas A.; Tsai, Ah-Lim; Tour, James M. (2017)
      Here we show that the active portion of a graphitic nanoparticle can be mimicked by a perylene diimide (PDI) to explain the otherwise elusive biological and electrocatalytic activity of the nanoparticle construct. Development ...
    • Phase diagram structures in a periodic one-dimensional exclusion process 

      Jiang, Rui; Wang, Yu-Qing; Kolomeisky, Anatoly B.; Huang, Wei; Hu, Mao-Bin; Wu, Qing-Song (2013)
      This paper studies a periodic one-dimensional exclusion process composed of a driven part and a biased diffusive part in a mesoscopic limit. It is shown that, depending on the biased diffusion parameter δ, rich phase diagram ...