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  • Electron correlation in solids via density embedding theory 

    Bulik, Ireneusz W.; Chen, Weibing; Scuseria, Gustavo E. (2014)
    Density matrix embeddingᅠtheoryᅠ[G. Knizia and G. K.-L. Chan,ᅠPhys. Rev. Lett.109, 186404 (2012)] and density embeddingᅠtheoryᅠ[I. W. Bulik, G. E. Scuseria, and J. Dukelsky,ᅠPhys. Rev. Bᅠ89, 035140 (2014)] have recently ...
  • Analytic energy gradient for the projected Hartree–Fock method 

    Schutski, Roman; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E. (2014)
    We derive and implement the analytic energy gradient for the symmetry Projected Hartree–Fock (PHF) method avoiding the solution of coupled-perturbed HF-like equations, as in the regular unprojected method. Our formalism ...
  • Seniority zero pair coupled cluster doubles theory 

    Stein, Tamar; Henderson, Thomas M.; Scuseria, Gustavo E. (2014)
    Coupled clusterᅠtheoryᅠwith single and doubleᅠexcitationsᅠaccurately describes weak electronᅠcorrelationᅠbut is known to fail in cases of strong staticᅠcorrelation.ᅠFascinatingly, however, pairᅠcoupled clusterᅠdoubles ...
  • Two distinctive energy migration pathways of monolayer molecules on metal nanoparticle surfaces 

    Li, Jiebo; Qian, Huifeng; Chen, Hailong; Zhao, Zhun; Yuan, Kaijun; Chen, Guangxu; Miranda, Andrea; Guo, Xunmin; Chen, Yajing; Zheng, Nanfeng; Wong, Michael S.; Zheng, Junrong (2016)
    Energy migrations at metal nanomaterial surfaces are fundamentally important to heterogeneous reactions. Here we report two distinctive energy migration pathways of monolayer adsorbate molecules on differently sized metal ...
  • Coupled cluster channels in the homogeneous electron gas 

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E. (2014)
    We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings, and mosaics can be removed to form approximations to the coupled ...
  • Development of morphogen gradient: The role of dimension and discreteness 

    Teimouri, Hamid; Kolomeisky, Anatoly B. (2014)
    The fundamental processes of biological development are governed by multiple signaling molecules that create non-uniform concentration profiles known as morphogen gradients. It is widely believed that the establishment of ...
  • Seniority-based coupled cluster theory 

    Henderson, Thomas M.; Bulik, Ireneusz W.; Stein, Tamar; Scuseria, Gustavo E. (2014)
    Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, ...
  • 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 ...
  • High-Performance Hydrogen Evolution from MoS2(1–x)P x Solid Solution 

    Ye, Ruquan; Vicente, Paz Del Angel; Liu, Yuanyue; Arellano-Jimenez, Josefina; Peng, Zhiwei; Wang, Tuo; Li, Yilun; Yakobson, Boris I.; Wei, Su-Huai; Yacaman, Miguel Jose; Tour, James M. (2016)
    A MoS2(1-x)Px solid solution (x = 0 to 1) is formed by thermally annealing mixtures of MoS2 and red phosphorus. The effective and stable electrocatalyst for hydrogen evolution in acidic solution holds promise for replacing ...
  • Gold coated iron phosphide core–shell structures 

    Kelly, Anna T.; Filgueira, Carly S.; Schipper, Desmond E.; Halas, Naomi J.; Whitmire, Kenton H. (2017)
    Core–shell particles Fe2P@Au have been prepared beginning with Fe2P nanorods, nanocrosses and nanobundles prepared from the solvothermal decomposition of H2Fe3(CO)9(μ3-PtBu). Iron phosphide structures can be produced from ...
  • Electronic Excited State Lifetimes of Anionic Water Clusters: Dependence on Charge Solvation Motif 

    Borgis, Daniel; Rossky, Peter J.; Turi, László (2017)
    An ongoing controversy about water cluster anions concerns the electron-binding motif, whether the charge center is localized at the surface or within the cluster interior. Here, mixed quantum-classical dynamics simulations ...
  • Practical Organocatalytic Synthesis of Functionalized Non-C2-Symmetrical Atropisomeric Biaryls 

    Gao, Hongyin; Xu, Qing-Long; Keene, Craig; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László (2016)
    An organic acid catalyzed direct arylation of aromatic C(sp2)H bonds in phenols and naphthols for the preparation of 1,1′-linked functionalized biaryls was developed. The products are non-C2-symmetrical, atropoisomeric, ...
  • Carboxylation and Decarboxylation of Aluminum Oxide Nanoparticles Using Bifunctional Carboxylic Acids and Octylamine 

    Alexander, Shirin; Gomez, Virginia; Barron, Andrew R. (2016)
    The carboxylation of alumina nanoparticles (NPs), with bifunctional carboxylic acids, provides molecular anchors that are used for building more complexed structures via either physisorption or chemisorption. Colloidal ...
  • Loop dynamics of thymidine diphosphate-rhamnose 3′-O-methyltransferase (CalS11), an enzyme in calicheamicin biosynthesis 

    Han, Lu; Singh, Shanteri; Thorson, Jon S.; Phillips, George N. Jr. (2016)
    Structure analysis and ensemble refinement of the apo-structure of thymidine diphosphate (TDP)-rhamnose 3′-O-methyltransferase reveal a gate for substrate entry and product release. TDP-rhamnose 3′-O-methyltransferase ...
  • Toward Practical Non-Contact Optical Strain Sensing Using Single-Walled Carbon Nanotubes 

    Sun, Peng; Bachilo, Sergei M.; Nagarajaiah, Satish; Weisman, R. Bruce (2016)
    Progress is reported in an emerging non-contact strain sensing technology based on optical properties of single-walled carbon nanotubes (SWCNTs). In this strain-sensing smart skin (“S4”) method, nanotubes are dilutely ...
  • Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory 

    Qiu, Yiheng; Henderson, Thomas M.; Scuseria, Gustavo E. (2017)
    Projected Hartree-Fockᅠtheoryᅠprovides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems.ᅠCoupled clusterᅠtheory,ᅠin contrast, does the opposite. It ...
  • Valley trion dynamics in monolayerᅠMoSe2 

    Gao, Feng; Gong, Yongji; Titze, Michael; Almeida, Raybel; Ajayan, Pulickel M.; Li, Hebin (2016)
    Charged excitons called trions play an important role in the fundamental valley dynamics in newly emerging two-dimensional semiconductor materials. We use ultrafast pump-probe spectroscopy to study the valley trion dynamics ...
  • Thermal conductivity enhancement of laser induced graphene foam upon P3HT infiltration 

    Smith, M.K.; Luong, D.X.; Bougher, T.L.; Kalaitzidou, K.; Tour, J.M.; Cola, B.A. (2016)
    Significant research has been dedicated to the exploration of high thermal conductivity polymer composite materials with conductive filler particles for use in heat transfer applications. However, poor particle dispersibility ...
  • 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 ...
  • Crystal structure of SgcJ, an NTF2-like superfamily protein involved in biosynthesis of the nine-membered enediyne antitumor antibiotic C-1027 

    Huang, Tingting; Chang, Chin-Yuan; Lohman, Jeremy R.; Rudolf, Jeffrey D.; Kim, Youngchang; Chang, Changsoo; Yang, Dong; Ma, Ming; Yan, Xiaohui; Crnovcic, Ivana; Bigelow, Lance; Clancy, Shonda; Bingman, Craig A.; Yennamalli, Ragothaman M.; Babnigg, Gyorgy; Joachimiak, Andrzej; Phillips, George N. Jr.; Shen, Ben (2016)
    Comparative analysis of the enediyne biosynthetic gene clusters revealed sets of conserved genes serving as outstanding candidates for the enediyne core. Here we report the crystal structures of SgcJ and its homologue ...

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