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Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine.
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- Molecules, 2019, v. 24, n. 23, p. 4359, doi. 10.3390/molecules24234359
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Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems.
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- Journal of Atomic, Molecular & Optical Physics, 2012, p. 1, doi. 10.1155/2012/985490
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- Article
Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).
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- Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1789, doi. 10.1007/s00894-010-0740-6
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- Article
Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 14, p. 1, doi. 10.1002/qua.25595
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- Article
Theoretical modeling of infrared spectra of salicylaldehyde and its deuterated derivatives.
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- International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 689, doi. 10.1002/qua.934
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- Article
Spectroscopic and theoretical study of vibrational spectra of hydrogen-bonded tropolone.
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- International Journal of Quantum Chemistry, 1999, v. 73, n. 3, p. 275, doi. 10.1002/(SICI)1097-461X(1999)73:3<275::AID-QUA2>3.0.CO;2-3
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- Article