Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 1
Results: 13
NMR chemical shielding surface of N-Acetyl- N′-Methylalaninamide: A density functional study.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 126, doi. 10.1002/(SICI)1096-987X(19970115)18:1<126::AID-JCC12>3.0.CO;2-K
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G2 study of triplet [H<sub>4</sub>, Si, P]<sup>+</sup> potential energy surface: Mechanism for reaction of P<sup>+</sup> (<sup>3</sup>P) with silane.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 9, doi. 10.1002/(SICI)1096-987X(19970115)18:1<9::AID-JCC2>3.0.CO;2-U
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A theoretical study on keto-enol tautomerization involving simple carbonyl derivatives.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 56, doi. 10.1002/(SICI)1096-987X(19970115)18:1<56::AID-JCC6>3.0.CO;2-Z
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Modeling hydrophobic solvation of nonspherical systems: Comparison of use of molecular surface area with accessible surface area.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 115, doi. 10.1002/(SICI)1096-987X(19970115)18:1<115::AID-JCC11>3.0.CO;2-L
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Solvation effects in SINDO1: Application to organic molecules.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 1, doi. 10.1002/(SICI)1096-987X(19970115)18:1<1::AID-JCC1>3.0.CO;2-U
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Geometry optimization of metal complexes using natural internal coordinates: Representation of skeletal degrees of freedom.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 45, doi. 10.1002/(SICI)1096-987X(19970115)18:1<45::AID-JCC5>3.0.CO;2-#
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Exhaustive enumeration of molecular substructures.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 86, doi. 10.1002/(SICI)1096-987X(19970115)18:1<86::AID-JCC9>3.0.CO;2-W
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Comparison of different ab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 108, doi. 10.1002/(SICI)1096-987X(19970115)18:1<108::AID-JCC10>3.0.CO;2-I
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Empirical force-field and ab initio calculations on delocalized open chain cations.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 28, doi. 10.1002/(SICI)1096-987X(19970115)18:1<28::AID-JCC4>3.0.CO;2-1
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Algorithm for rapid reconstruction of protein backbone from alpha carbon coordinates.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 80, doi. 10.1002/(SICI)1096-987X(19970115)18:1<80::AID-JCC8>3.0.CO;2-W
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GARANT-a general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 139, doi. 10.1002/(SICI)1096-987X(19970115)18:1<139::AID-JCC13>3.0.CO;2-H
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Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 20, doi. 10.1002/(SICI)1096-987X(19970115)18:1<20::AID-JCC3>3.0.CO;2-1
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A computational analysis of interaction energies in methane and neopentane dimer systems.
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- Journal of Computational Chemistry, 1997, v. 18, n. 1, p. 70, doi. 10.1002/(SICI)1096-987X(19970115)18:1<70::AID-JCC7>3.0.CO;2-X
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