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Journal of Physical Chemistry A, ISSN 1089-5639, 06/2015, Volume 119, Issue 24, pp. 6446 - 6467
Journal Article
Molecular Physics, ISSN 0026-8976, 10/2011, Volume 109, Issue 20, pp. 2451 - 2460
A theoretical study was performed to examine intermolecular halogen bond properties in one-dimensional NCX chains (X=Cl and Br). Geometries, binding energies,... 
halogen bond | NBO | EDA | QTAIM | cooperative effects | SIGMA-HOLE | CRYSTAL-STRUCTURE | CENTER-DOT-O | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HYDROGEN-BONDS | MOLECULES | COVALENT NATURE | COOPERATIVITY | INTERMOLECULAR INTERACTIONS | ELECTRON-DENSITY | Perturbation theory | Correlation | Molecular physics | Halogens | Clusters | Electronics | Localization | Quantum theory
Journal Article
Journal of Photochemistry and Photobiology. A, Chemistry, ISSN 1010-6030, 12/2017, Volume 349, p. 171
A series of bithiazole-based dye sensitizers have been designed by employing various electron-rich moieties as p-spacer, which are based on the reported... 
Studies | Solar cells | Dyes | Photovoltaic cells | Semiconductors | Mathematical analysis | Optical properties | Spacer | Computer applications | Titanium dioxide | Electrons
Journal Article
Organic Electronics, ISSN 1566-1199, 11/2018, Volume 62, pp. 43 - 55
The present study aimed to evaluate a class of A-D-π-D-A organic dyes by replacing central π-spacer by fused electron rich(D) and electron deficient(A)... 
Time-dependent DFT | Molecular design | Density functional theory | Dye-sensitized solar cells | π-spacer | The fused D-A unit
Journal Article
Applied Surface Science, ISSN 0169-4332, 06/2013, Volume 274, pp. 217 - 220
Adsorption of NH and NO molecules on aluminum nitride (AlN) nanosheets was investigated by using density functional calculations. Equilibrium geometries,... 
Ammonia | DFT | Graphene like | B3LYP | Nitrogen dioxide
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 12/2016, Volume 1098, p. 63
Display Omitted 
Quinone
Journal Article
Journal of Photochemistry & Photobiology, A: Chemistry, ISSN 1010-6030, 01/2017, Volume 333, p. 70
* The origin of significant difference of J.sub.SC of bithiazole-based dyes 1-3 were investigated. * The electronic and optical properties as well as mechanism... 
Solar cells | Solar batteries | Analysis | Optical properties | Acrylic acid | Density functionals | Nitriles | Thiophene | Organic dyes | Investigations
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2015, Volume 36, Issue 32, pp. 2412 - 2428
Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or... 
σ‐hole | tetrel bond | bond cooperativity | SAPT | intermolecular interaction
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2015, Volume 119, Issue 11, pp. 6398 - 6404
Experimental work has already demonstrated that Al-doped ZnO nanostructures exhibit a higher response than the pure ZnO sample to CO gas and can detect it at... 
GAS-SENSING CHARACTERISTICS | DISSOCIATION | FULLERENE | MATERIALS SCIENCE, MULTIDISCIPLINARY | SENSITIVITY | CHEMISTRY | CHEMISTRY, PHYSICAL | NANOTUBES | NANOSCIENCE & NANOTECHNOLOGY | FABRICATION | ADSORPTION
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 05/2017, Volume 1108, p. 63
A pictorial view of molecular graph of optimized geometry of Li.sub.2@B.sub.12N.sub.12 complexes when at the M06-2X/6-311+G(d) level. Large circles correspond... 
Adsorption | Sensors | Analysis | Electric properties
Journal Article
Journal of molecular modeling, 08/2019, Volume 25, Issue 9, p. 274
Biological applications of single-walled carbon nanotubes (SWCNTs), including drug delivery, require their functionalization with various functional groups... 
Journal Article
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