Chemistry
Recent Submissions

Using Nonionic Surfactants for Production of Semiconductortype Carbon Nanotubes by Gelbased Affinity Chromatography
(2014)Singlewall carbon nanotubes (SWCNTs) have remarkable properties based on their electronic properties, i.e., metallic or semiconducting types, but asgrown SWCNTs contain a mixture of both types. Presented here is an ... 
Polyradical Character and Spin Frustration in Fullerene Molecules: An Ab Initio NonCollinear Hartree–Fock Study
(2014)Most ab initio calculations on fullerene molecules have been carried out on the basis of the paradigm of the Hückel model. This is consistent with the restricted nature of the independentparticle model underlying such ... 
Lie algebraic similarity transformed Hamiltonians for lattice model systems
(2015)We present a class of Lie algebraic similarity transformations generated by exponentials of twobody onsite Hermitian operators whose Hausdorff series can be summed exactly without truncation. The correlators are defined ... 
Solutions of the TwoDimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
(2015)Numerical results for groundstate and excitedstate properties (energies, double occupancies, and Matsubaraaxis selfenergies) of the singleorbital Hubbard model on a twodimensional square lattice are presented, in ... 
Grb2 monomer–dimer equilibrium determines normal versus oncogenic function
(2015)The adaptor protein growth factor receptorbound protein 2 (Grb2) is ubiquitously expressed in eukaryotic cells and involved in a multitude of intracellular protein interactions. Grb2 plays a pivotal role in tyrosine ... 
Sequence Effects of SelfAssembling MultiDomain Peptide Hydrogels on Encapsulated SHED Cells
(2014)Here we report three new nanofibrous, selfassembling multidomain peptide (MDP) sequences and examine the effect of sequence on the morphology and expansion of encapsulated Stem cells from Human Exfoliated Deciduous teeth ... 
Issues Affecting the Synthetic Scalability of Ternary Metal Ferrite Nanoparticles
(2015)Ternary MnZn ferrite (MnxZn1xFe2O4) nanoparticles (NPs) have been prepared by the thermal decomposition of an oleate complex, sodium dodecylbenzenesulfonate (SDBS) mediated hydrazine decomposition of the chloride salts, ... 
Variational description of the ground state of the repulsive twodimensional Hubbard model in terms of nonorthogonal symmetryprojected Slater determinants
(2014)The fewdeterminant (FED) methodology, introduced in our previous works [R. RodríguezGuzmán et al., Phys. Rev. B 87, 235129 (2013); Phys. Rev. B 89, 195109 (2014)] for onedimensional (1D) lattices, is here adapted for ... 
Symmetryprojected wave functions in quantum Monte Carlo calculations
(2014)We consider symmetryprojected HartreeFock trial wave functions in constrainedpath Monte Carlo (CPMC) calculations. Previous CPMC calculations have mostly employed HartreeFock (HF) trial wave functions, restricted or ... 
Biexciton, single carrier, and trion generation dynamics in singlewalled carbon nanotubes
(2013)We present a study of free carrier photogeneration and multicarrier bound states, such as biexcitons and trions (charged excitons), in semiconducting singlewalled carbon nanotubes. Pumpandprobe measurements performed ... 
Quasiparticle coupled cluster theory for pairing interactions
(2014)We present an extension of the pair coupled cluster doubles (pCCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, ... 
Multireference symmetryprojected variational approximation for the ground state of the doped onedimensional Hubbard model
(2014)The few determinant (FED) approximation introduced in our previous work [Phys. Rev. B 87, 235129 (2013)] is used to describe the ground state, characterized by welldefined spin and space group symmetry quantum numbers as ... 
Density matrix embedding from broken symmetry lattice mean fields
(2014)Several variants of the recently proposed density matrix embedding theory (DMET) [G. Knizia and G. KL. Chan, Phys. Rev. Lett. 109, 186404 (2012)] are formulated and tested. We show that spin symmetry breaking of the lattice ... 
Sign problem in full configuration interaction quantum Monte Carlo: Linear and sublinear representation regimes for the exact wave function
(2014)We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the groundstate solution of the Schrödinger equation with substantially reduced computational ... 
Evidence for nuclear internalisation of biocompatible [60]fullerene1)
(2013)Many types of nanoparticles (NPs) have been shown to internalise within mammalian cells (1), but only a few have been observed to internalise within the cell nucleusmost likely due to the tightlyregulated nuclear membrane ... 
Enhanced MRI relaxivity of aquated Gd3+ﾠions by carboxyphenylated waterdispersed graphene nanoribbons
(2014)The present study demonstrates that highly waterdispersed graphene nanoribbons dispersed by carboxyphenylated substituents and conjugated to aquated Gd3+ﾠions can serve as a highperformance contrast agent (CA) for ... 
Cytotoxicity and variant cellular internalization behavior of watersoluble sulfonated nanographene sheets in liver cancer cells
(2013)Highly exfoliated sulfonated graphene sheets (SGSs), an alternative to graphene oxide and graphene derivatives, were synthesized, characterized, and applied to liver cancer cells in vitro. Cytotoxicity profiles were obtained ... 
ThreeDimensional Nanoporous Fe2O3/Fe3CGraphene Heterogeneous Thin Films for LithiumIon Batteries
(2014)Threedimensional selforganized nanoporous thin films integrated into a heterogeneous Fe2O3/Fe3Cgraphene structure were fabricated using chemical vapor deposition. Fewlayer graphene coated on the nanoporous thin film ... 
Magnetic defects in chemically converted graphene nanoribbons: electron spin resonance investigation
(2014)Electronic spin transport properties of graphene nanoribbons (GNRs) are influenced by the presence of adatoms, adsorbates and edge functionalization. To improve the understanding of the factors that influence the spin ...