Results 21 to 30 of about 220,384 (307)
The Role of Hydrogen Bonds in Interactions between [PdCl4]2− Dianions in Crystal
Molecules, 2022 [PdCl4]2− dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy.
Rafał Wysokiński +4 more
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Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures [PDF]
, 2013 Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models.
Acquaviva*, Andrea +11 more
core +1 more source
IUCrJ, 2020 High-resolution single-crystal X-ray measurements of the monoclinic polymorph of bicalutamide and the aspherical atom databank approach have served as a basis for a reconstruction of the charge density distribution of the drug and its androgen receptor ...
Alexander A. Korlyukov +5 more
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Halogen Bonds Formed between Substituted Imidazoliums and N Bases of Varying N-Hybridization
Molecules, 2017 Heterodimers are constructed containing imidazolium and its halogen-substituted derivatives as Lewis acid. N in its sp3, sp2 and sp hybridizations is taken as the electron-donating base.
Steve Scheiner
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On the electrostatic potential profile in biased molecular wires
The Journal of Chemical Physics, 2002 The potential profile across a biased molecular junction is calculated within the framework of a simple Thomas–Fermi-type screening model. In particular, the relationship between this profile and the lateral molecular cross section is examined. We find that a transition from a linear potential profile to a potential that drops mainly near the molecule ...
Nitzan, Abraham +3 more
openaire +4 more sources
Electrostatic potential profiles of molecular conductors [PDF]
Physical Review B, 2004 The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl
Liang, Gengchiau +3 more
openaire +2 more sources
Фізика і хімія твердого тіла, 2016 The influence of point defect on the electronic and spatial structure of carbon nanotubes (8.0) have been studied depending on the placement vacancies in the structure of nanotubes.
A. M. Datsyuk
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Fluorescence Sensing of Caffeine in Tea Beverages with 3,5-diaminobenzoic Acid
Sensors, 2020 A rapid, selective and sensitive method for the detection of caffeine in tea infusion and tea beverages are proposed by using 3,5-diaminobenzoic acid as a fluorescent probe.
Chenxu Du +4 more
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Molecules, 2022 In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives ...
Nasrin Masnabadi +5 more
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Electrostatic complementarity at the interface drives transient protein-protein interactions
Scientific Reports, 2023 Understanding the mechanisms driving bio-molecules binding and determining the resulting complexes’ stability is fundamental for the prediction of binding regions, which is the starting point for drug-ability and design.
Greta Grassmann +6 more
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