Browsing by Subject "quantum theory"
Now showing items 1-9 of 9
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CHARMM: The biomolecular simulation program
(2009)CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, ...
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Fragment orbital based description of charge transfer in peptides including backbone orbitals
(2014)Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult ...
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Measurement of the two-jet differential cross section in pp collisions at √s = 1800 GeV
(2001)A measurement is presented of the two-jet differential cross section d3σ/dETdη1dη2 at center of mass energy √s=1800 GeV in pp collisions. The results are based on an integrated luminosity of 86 pb-1 collected during 1994 ...
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Molybdenum(VI) coordination chemistry of the N,N-disubstituted bis(hydroxylamido)-1,3,5-triazine ligand, H2bihyat. Water-assisted activation of the MoVI=O bond and reversible dimerization of cis-[MoVIO2(bihyat)] to [MoVI2O 4(bihyat)2(H2O)2]
(2012)Reaction of the N,N-disubstituted bis(hydroxylamino) ligand 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H2bihyat) with cis-[MoVIO2(acac)2] in tetrahydrofuran resulted in isolation of the mononuclear compound ...
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Oxidovanadium(IV/V) complexes as new redox mediators in dye-sensitized solar cells: A combined experimental and theoretical study
(2015)Corrosiveness is one of the main drawbacks of using the iodide/triiodide redox couple in dye-sensitized solar cells (DSSCs). Alternative redox couples including transition metal complexes have been investigated where ...
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Static three-quark SU(3) and four-quark SU(4) potentials
(2002)We present results on the static three- and four-quark potentials in SU(3) and SU(4), respectively, within quenched lattice QCD. We use an analytic multihit procedure for the time links and a variational approach to determine ...
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Synthesis and structural characterization of new cu(I) complexes with the antithyroid drug 6-n-propyl-thiouracil. Study of the cu(I)-catalyzed intermolecular cycloaddition of iodonium ylides toward benzo[b]furans with pharmaceutical implementations
(2012)The reaction of copper(I) iodide with 6-n-propylthiouracil (ptu) in the presence or absence of the triphenylphosphine (tpp) or tri(p-tolyl)phosphine (tptp) in a 1:1:2 molar ratio forms the mixed ligand Cu(I) complex with ...
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Two-Electron Transfer Pathways
(2015)The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through ...
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Vibrational control of electron-transfer reactions: A feasibility study for the fast coherent transfer regime
(2015)Molecular vibrations and electron-vibrational interactions are central to the control of biomolecular electron and energy-transfer rates. The vibrational control of molecular electron-transfer reactions by infrared pulses ...