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Probing the Mechanical Properties of Hybrid Inorganic-Organic Frameworks: A Computational and Experimental Study.
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- ChemPhysChem, 2010, v. 11, n. 11, p. 2332, doi. 10.1002/cphc.201000362
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Cover Picture: Probing the Mechanical Properties of Hybrid Inorganic-Organic Frameworks: A Computational and Experimental Study (ChemPhysChem 11/2010).
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- ChemPhysChem, 2010, v. 11, n. 11, p. 2269, doi. 10.1002/cphc.201090053
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Isobaric–Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions.
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1894, doi. 10.1002/cphc.200400580
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The Effect of Excess Electron and hole on CO<sub>2</sub> Adsorption and Activation on Rutile (110) surface.
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- Scientific Reports, 2016, p. 23298, doi. 10.1038/srep23298
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Consistent parametrization of semiempirical MO methods.
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- International Journal of Quantum Chemistry, 1992, v. 44, n. 4, p. 517, doi. 10.1002/qua.560440410
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Approximate molecular electrostatic potentials from semiempirical wavefunctions.
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- Journal of Computational Chemistry, 1997, v. 18, n. 3, p. 301, doi. 10.1002/(SICI)1096-987X(199702)18:3<301::AID-JCC1>3.0.CO;2-Y
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- Article
Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy.
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- Materials (1996-1944), 2021, v. 14, n. 18, p. 5206, doi. 10.3390/ma14185206
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Impact of finite‐temperature and condensed‐phase effects on theoretical X‐ray absorption spectra of transition metal complexes.
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- Journal of Computational Chemistry, 2019, v. 40, n. 5, p. 712, doi. 10.1002/jcc.25641
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