Results 261 to 270 of about 149,392 (288)
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Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods
Chemical Physics Letters, 2006Several density purification methods have been proposed to achieve linear scaling in Hartree-Fock and Kohn-Sham calculations.
Rubensson, Emanuel H. +1 more
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A Modular Access to Divinyldiphosphenes with a Strikingly Small HOMO–LUMO Energy Gap
Chemistry – A European Journal, 2019AbstractThe olefinic C−H bond functionalization of (NHC)CHPh (NHC=IPr=C{(NAr)CH}2 1; SIPr=C{(NAr)CH2}2 2; Ar=2,6‐iPr2C6H3), derived from classical N‐heterocyclic carbenes (NHCs), with PCl3 affords the dichlorovinylphosphanes {(NHC)C(Ph)}PCl2 (NHC=IPr 3, SIPr 4).
Ghadwal, Rajendra +5 more
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From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers
Organic Letters, 2006[Structure: see text] Extrapolation of HOMO-LUMO gaps for pi-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1-0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) pi-conjugated oligomers are used for the extrapolation.
Sanjio S, Zade, Michael, Bendikov
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HOMO–LUMO coupling: the fourth rule for highly effective molecular rectifiers
Nanoscale, 2017Three rules for creating highly effective unimolecular rectifiers that utilize asymmetric anchoring groups have been proposed by Van Dyck and Ratner [Ratner et al., Nano Lett., 2015, 15, 1577-1584]. This study investigates their proposed rectification mechanism in a functionalised azafullerene system (4TPA-C60) and identifies a fourth rule.
Aaron Zhenghui Thong +2 more
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Effect of Substitution on the Optical Properties and HOMO−LUMO Gap of Oligomeric Paraphenylenes
The Journal of Physical Chemistry A, 2010A series of dialkyl amino benzophenone dimers with various alkyl chain lengths is presented. Gaussian B3LYP/6-31G(d) calculations show that the band gap decreases within the dimer series as a function of the donor group efficiency. Theoretical calculations show that the interaction between phenyl-phenyl rings is more important than simple donor ...
Brian D, Koepnick +2 more
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Tuning the Homo–Lumo Gap in Π-Bridged Bis(Phosphaalkenes)
Phosphorus, Sulfur, and Silicon and the Related Elements, 2013Abstract The HOMO–LUMO gap in a series of π-bridged bis(phosphaalkenes) is investigated by theoretical methods. The deshielding of the experimental 31P-NMR chemical shifts of a selection of these compounds does not correlate with a decrease of their calculated HOMO–LUMO gaps.
Andreas Orthaber, Rudolf Pietschnig
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An insight to HOMO LUMO aspects in corrosion applications
Canadian Metallurgical Quarterly, 2022H. S. Sujatha, M. Lavanya
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High-rate aqueous zinc-organic battery achieved by lowering HOMO/LUMO of organic cathode
Energy Storage Materials, 2021Ziyi Cao, Dongxiao Xu
exaly
Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems
2015It is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [1, 2, 3, 4, 5, 6].
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