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.

Published in:

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

By:

Sulzbach, Horst M.;
Vacek, George;
Schreiner, Peter R.;
Galbraith, John Morrison;
Schleyer, Paul von R.;
Schaefer, Henry F.

Publication type:

Article

G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane.

Published in:

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

By:

Cruz, Elso M.;
Lopez, Xabier;
Sarobe, Martín;
Cossío, Fernando P.;
Ugalde, Jesus M.

Publication type:

Article

A theoretical study on keto-enol tautomerization involving simple carbonyl derivatives.

Published in:

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

By:

Lee, Doyoung;
Kim, Chang Kon;
Lee, Bon-Su;
Lee, Ikchoon;
Lee, Byung Choon

Publication type:

Article

Modeling hydrophobic solvation of nonspherical systems: Comparison of use of molecular surface area with accessible surface area.

Published in:

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

By:

Hermann, Robert B.

Publication type:

Article

Solvation effects in SINDO1: Application to organic molecules.

Published in:

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

By:

Kölle, Christian;
Jug, Karl

Publication type:

Article

Exhaustive enumeration of molecular substructures.

Published in:

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

By:

Bone, Richard G. A.;
Villar, Hugo O.

Publication type:

Article

Geometry optimization of metal complexes using natural internal coordinates: Representation of skeletal degrees of freedom.

Published in:

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-#

By:

Bérces, Attila

Publication type:

Article

Comparison of different ab initio theoretical models for calculating isodesmic reaction energies for small ring and related compounds.

Published in:

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

By:

Wiberg, Kenneth B.;
Ochterski, Joseph W.

Publication type:

Article

Empirical force-field and ab initio calculations on delocalized open chain cations.

Published in:

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

By:

Reindl, Bernd;
Clark, Timothy;
Schleyer, Paul von R.

Publication type:

Article

Algorithm for rapid reconstruction of protein backbone from alpha carbon coordinates.

Published in:

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

By:

Milik, Mariusz;
Kolinski, Andrzej;
Skolnick, Jeffrey

Publication type:

Article

GARANT-a general algorithm for resonance assignment of multidimensional nuclear magnetic resonance spectra.

Published in:

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

By:

Bartels, Christian;
Güntert, Peter;
Billeter, Martin;
Wüthrich, Kurt

Publication type:

Article

Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory.

Published in:

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

By:

Klopper, Wim

Publication type:

Article

A computational analysis of interaction energies in methane and neopentane dimer systems.

Published in:

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

By:

Metzger, Thomas G.;
Ferguson, David M.;
Glauser, William A.

Publication type:

Article