Found: 18
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Effect of stepwise microhydration on the guanidinium···π interaction.
- Published in:
- Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2209-5
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- Article
DFT and MP2 study of the interaction between corannulene and alkali cations.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2049, doi. 10.1007/s00894-012-1632-8
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- Article
Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 1985, doi. 10.1007/s00894-012-1579-9
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- Article
Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 315, doi. 10.1007/s00894-012-1545-6
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- Article
A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole.
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- Journal of Molecular Modeling, 2012, v. 18, n. 2, p. 765, doi. 10.1007/s00894-011-1107-3
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- Article
A DFT Study of the Interaction between Microhydrated Anions and Naphthalendiimides.
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- ChemPhysChem, 2012, v. 13, n. 2, p. 570, doi. 10.1002/cphc.201100678
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- Article
Effects of microhydration on the characteristics of cation-phenol complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 11, p. 1, doi. 10.1007/s00214-012-1290-z
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- Article
Study of the interaction between aniline and CHCN, CHCl and CHF.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 531, doi. 10.1007/s00214-010-0789-4
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- Article
The PM6-FGC Method: Improved Corrections for Amines and Amides.
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- Molecules, 2022, v. 27, n. 5, p. 1, doi. 10.3390/molecules27051678
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- Article
A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?
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- Journal of Molecular Modeling, 2011, v. 17, n. 6, p. 1267, doi. 10.1007/s00894-010-0827-0
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- Article
A computational study of the mechanism of the unimolecular elimination of α, β-unsaturated aldehydes in the gas phase.
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- Journal of Molecular Modeling, 2011, v. 17, n. 1, p. 21, doi. 10.1007/s00894-010-0700-1
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- Article
A Density Functional Theory Study on the Electrocyclization of 1,2,4,6-Heptatetraene Analogues: Converting a Pericyclic to a Pseudopericyclic Reaction.
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- Chemistry - A European Journal, 2005, v. 11, n. 20, p. 5966, doi. 10.1002/chem.200401234
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- Article
Criteria for the Elucidation of the Pseudopericyclic Character of the Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues: Magnetic Properties and Natural Bond Orbital Analysis.
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- Chemistry - A European Journal, 2003, v. 9, n. 8, p. 1837
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A DFT Study of the Concerted Cyclisation of 3-Azidopropenal to Isoxazole:Is it a Pseudopericyclic Reaction According to Its Magnetic Properties?
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- European Journal of Organic Chemistry, 2005, v. 2005, n. 15, p. 3228, doi. 10.1002/ejoc.200500083
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- Article
Electrocyclization of ( Z)-1,2,4,6-Heptatetraene and its Heterosubstituted Analogues: Pericyclic or Pseudopericyclic?
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- Angewandte Chemie International Edition, 2002, v. 41, n. 7, p. 1147, doi. 10.1002/1521-3773(20020402)41:7<1147::AID-ANIE1147>3.0.CO;2-J
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- Article
Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods.
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- Journal of Computational Chemistry, 2018, v. 39, n. 2, p. 93, doi. 10.1002/jcc.25084
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- Article
Interaction between ions and substituted buckybowls: A comprehensive computational study.
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- Journal of Computational Chemistry, 2014, v. 35, n. 21, p. 1533, doi. 10.1002/jcc.23644
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- Article
Interaction of aromatic units of amino acids with guanidinium cation: The interplay of π···π, XH···π, and M<sup>+</sup>···π contacts.
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- Journal of Computational Chemistry, 2014, v. 35, n. 17, p. 1290, doi. 10.1002/jcc.23623
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- Article