All Outputs (86)

Energy-band alignment of HfO2/SiO2/SiC gate dielectric stack (2008)
Journal Article
Mahapatra, R., Chakraborty, A., Horsfall, A., Wright, N., Beamson, G., & Coleman, K. (2008). Energy-band alignment of HfO2/SiO2/SiC gate dielectric stack. Applied Physics Letters, 92(4), Article 042904. https://doi.org/10.1063/1.2839314

The band alignment of HfO2/SiO2/SiC gate dielectric stack has been investigated by x-ray photoelectron spectroscopy and electrical characterization. Two types of valence band offsets are observed in the stack layer; the smaller value of 1.5 eV corres... Read More about Energy-band alignment of HfO2/SiO2/SiC gate dielectric stack.

N-Phosphino-amidines and -guanidines: synthesis, structure and P,N-chelate chemistry. (2008)
Journal Article
Baiget, L., Batsanov, A. S., Dyer, P. W., Fox, M. A., Hanton, M. J., Howard, J. A., Lane, P. K., & Solomon, S. A. (2008). N-Phosphino-amidines and -guanidines: synthesis, structure and P,N-chelate chemistry. Dalton Transactions, 2008(8), 1043-1054. https://doi.org/10.1039/b715736c

The syntheses of the cyclic N-phosphino-amidines and -guanidines Ph2PN(Pri)C(NPri2)N(Pri) (1) and Ph2PN(c-Hex)C(R)N(c-Hex) [R = piperazino (2), morpholino (3), Me (4), and Ph (5)] are reported. DFT studies have identified the preferred structures for... Read More about N-Phosphino-amidines and -guanidines: synthesis, structure and P,N-chelate chemistry..

Excitation energies in density functional theory: An evaluation and a diagnostic test (2008)
Journal Article
Peach, M., Benfield, P., Helgaker, T., & Tozer, D. (2008). Excitation energies in density functional theory: An evaluation and a diagnostic test. The Journal of Chemical Physics, 128(4), Article 044118. https://doi.org/10.1063/1.2831900

Electronic excitation energies are determined using the CAM-B3LYP Coulomb-attenuated functional [ T. Yanai et al. Chem. Phys. Lett. 393, 51 (2004) ], together with a standard generalized gradient approximation (GGA) and hybrid functional. The degree... Read More about Excitation energies in density functional theory: An evaluation and a diagnostic test.

New Dynamical Window onto the Landscape for Forced Protein Unfolding (2008)
Journal Article
Yew, Z., McLeish, T., & Paci, E. (2008). New Dynamical Window onto the Landscape for Forced Protein Unfolding. Physical Review Letters, 101(24), Article 248104. https://doi.org/10.1103/physrevlett.101.248104

The unfolding of a protein by the application of an external force pulling two atoms of the protein can be detected by atomic force and optical tweezers technologies as have been broadly demonstrated in the past decade. Variation of the applied force... Read More about New Dynamical Window onto the Landscape for Forced Protein Unfolding.

Large-amplitude quantum mechanics in polyatomic hydrides II A particle-on-a-sphere model for XHn (n=4,5) (2008)
Journal Article
Deskevich, M. P., Mccoy, A. B., Hutson, J. M., & Nesbitt, D. J. (2008). Large-amplitude quantum mechanics in polyatomic hydrides II A particle-on-a-sphere model for XHn (n=4,5). The Journal of Chemical Physics, 128(9), Article 094306. https://doi.org/10.1063/1.2828478

This paper describes the application of a relatively simple, but computationally tractable, “particle-on-a-sphere” (POS) model for quantum-mechanical calculation of large-amplitude, H atom dynamics in polyatomic hydrides (XHn), based on radially rela... Read More about Large-amplitude quantum mechanics in polyatomic hydrides II A particle-on-a-sphere model for XHn (n=4,5).

Quenched gas-phase reactions of tetraborane(10), B4H10, with substituted alkynes: new nido-dicarbapentaboranes and arachno-monocarbapentaboranes (2008)
Journal Article
Fox, M. A., Greatrex, R., & Nikrahi, A. (2008). Quenched gas-phase reactions of tetraborane(10), B4H10, with substituted alkynes: new nido-dicarbapentaboranes and arachno-monocarbapentaboranes. Dalton Transactions, 2008(5), 676-684. https://doi.org/10.1039/b715105e

New alkyl derivatives of the nido-dicarbapentaborane, 1,2-C2B3H7, and arachno-carbapentaborane, 1-CB4H10, have been identified as the main volatile carbaborane products in quenched gas-phase reactions of tetraborane(10), B4H10, with alkyl-substituted... Read More about Quenched gas-phase reactions of tetraborane(10), B4H10, with substituted alkynes: new nido-dicarbapentaboranes and arachno-monocarbapentaboranes.