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Calculating the geometry and Raman spectrum of physiological bis( l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems.
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- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3448-z
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Conformational Analyses of Physiological Binary and Ternary Copper(II) Complexes with l‐Asparagine and l‐Histidine; Study of Tridentate Binding of Copper(II) in Aqueous Solution.
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- ChemistryOpen, 2019, v. 8, n. 7, p. 852, doi. 10.1002/open.201900159
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Ab initio and molecular mechanics conformational analysis of neutral L-proline.
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- International Journal of Quantum Chemistry, 1997, v. 65, n. 6, p. 1033, doi. 10.1002/(SICI)1097-461X(1997)65:6<1033::AID-QUA2>3.0.CO;2-W
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Comparative ab initio SCF conformational study of 4-chloro-indole-3-acetic acid and indole-3-acetic acid phytohormones (auxins).
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- International Journal of Quantum Chemistry, 1996, v. 60, n. 8, p. 1727, doi. 10.1002/(SICI)1097-461X(1996)60:8<1727::AID-QUA1>3.0.CO;2-#
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Ab initio SCF structure investigation of β-hydroxypropionic acid and 3-aminopropionamide.
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- International Journal of Quantum Chemistry, 1996, v. 57, n. 5, p. 929, doi. 10.1002/(SICI)1097-461X(1996)57:5<929::AID-QUA13>3.0.CO;2-S
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Systematic ab initio.
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- International Journal of Quantum Chemistry, 1995, v. 56, n. S22, p. 75, doi. 10.1002/qua.560560708
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Ab initio SCF investigation of the intramolecular hydrogen bonding in ϵ-aminohexanoic acid.
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- International Journal of Quantum Chemistry, 1994, v. 52, p. 79, doi. 10.1002/qua.560520707
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Ab initio SCF investigation of the potential energy surface of 4-aminobutanol.
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- International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 479, doi. 10.1002/qua.560480846
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Basis set dependence of ab-initio calculated vibration frequencies.
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- International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 331, doi. 10.1002/qua.560480834
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Ab-initio SCF investigation of glycolic acid.
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- International Journal of Quantum Chemistry, 1992, v. 44, p. 505, doi. 10.1002/qua.560440846
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On the role of polarization functions in SCF calculations of glycine and related systems with intramolecular hydrogen bonding.
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- International Journal of Quantum Chemistry, 1992, v. 44, p. 15, doi. 10.1002/qua.560440706
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- Article
Why Does the Coordination Mode of Physiological Bis( L-histidinato)copper(II) Differ in the Gas Phase, Crystal Lattice, and Aqueous Solutions? A Quantum Chemical Study.
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- European Journal of Inorganic Chemistry, 2014, v. 2014, n. 1, p. 198, doi. 10.1002/ejic.201300746
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Dke1-structure, dynamics, and function: a theoretical and experimental study elucidating the role of the binding site shape and the hydrogen-bonding network in catalysis.
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- Journal of Biological Inorganic Chemistry (JBIC), 2012, v. 17, n. 5, p. 801, doi. 10.1007/s00775-012-0898-8
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Quantum chemical conformational analysis of the auxin phytohormone 4-methyl-3-indole acetic acid.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 6, p. 1003, doi. 10.1002/(SICI)1097-461X(1999)75:6<1003::AID-QUA4>3.0.CO;2-V
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RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid ( n=4, 5, 6).
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- International Journal of Quantum Chemistry, 1998, v. 70, n. 6, p. 1169, doi. 10.1002/(SICI)1097-461X(1998)70:6<1169::AID-QUA6>3.0.CO;2-Y
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