Found: 12
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On QSAR modeling with novel degree-based indices and thermodynamics properties of eye infection therapeutics.
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- Frontiers in Chemistry, 2024, p. 01, doi. 10.3389/fchem.2024.1383206
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- Article
Theoretical Modelling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes.
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- Chemistry - A European Journal, 2013, v. 19, n. 47, p. 15955, doi. 10.1002/chem.201301380
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- Article
Editorial: Nanofluidics: computational methods and applications.
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- 2024
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- Editorial
A Twisted Bay-Substituted Quaterrylene Phosphorescing in the NIR Spectral Region.
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- Helvetica Chimica Acta, 2017, v. 100, n. 11, p. n/a, doi. 10.1002/hlca.201700192
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- Article
Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study.
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- Journal of Computational Chemistry, 2014, v. 35, n. 11, p. 829, doi. 10.1002/jcc.23549
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- Article
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities.
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- Journal of Computational Chemistry, 2013, v. 34, n. 20, p. 1775, doi. 10.1002/jcc.23316
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- Article
On the Vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.
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- Journal of Computational Chemistry, 2013, v. 34, n. 17, p. 1446, doi. 10.1002/jcc.23280
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- Article
Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions.
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- Journal of Computational Chemistry, 2012, v. 33, n. 10, p. 1068, doi. 10.1002/jcc.22938
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- Article
Tailoring Colors by O Annulation of Polycyclic Aromatic Hydrocarbons.
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- Chemistry - A European Journal, 2017, v. 23, n. 10, p. 2363, doi. 10.1002/chem.201604866
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- Article
Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.
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- Journal of Nanoparticle Research, 2016, v. 18, n. 9, p. 1, doi. 10.1007/s11051-016-3564-1
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- Article
Photoswitchable Molecular Units with Tunable Nonlinear Optical Activity: A Theoretical Investigation.
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- Molecules, 2023, v. 28, n. 15, p. 5646, doi. 10.3390/molecules28155646
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- Article
Ni Dithiolenes - A Theoretical Study on Structure-Property Relationships.
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- European Journal of Inorganic Chemistry, 2013, v. 2013, n. 27, p. 4839, doi. 10.1002/ejic.201300534
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- Article