Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 11

Results: 8

Ab initio molecular orbital calculations of 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4 H-1,3-dioxin (1,3-diox-4-ene), and 2,3-dihydro-1,4-dioxin (1,4-dioxene).

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1392, doi. 10.1002/(SICI)1096-987X(199708)18:11<1392::AID-JCC6>3.0.CO;2-G

By:

Freeman, Fillmore;
Lee, Choonsun;
Hehre, Warren J.;
Po, Henry N.

Publication type:

Article

Direct-list algorithm for configuration interaction calculations.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1329, doi. 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N

By:

Gagliardi, Laura;
Bendazzoli, Gian Luigi;
Evangelisti, Stefano

Publication type:

Article

Ab initio calculations and molecular mechanics (MM3) force field development for ammonium and protonated aliphatic amines.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1371, doi. 10.1002/(SICI)1096-987X(199708)18:11<1371::AID-JCC5>3.0.CO;2-I

By:

Liang, Guyan;
Chen, Xiannong;
Dustman, J. A.;
Lewin, Anita H.;
Bowen, J. Phillip

Publication type:

Article

Fast Ewald sums for general van der Waals potentials.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1365, doi. 10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J

By:

Chen, Zhuo-Min;
Çağin, Tahir;
Goddard, William A.

Publication type:

Article

Structural and energetic relations between β turns.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1415, doi. 10.1002/(SICI)1096-987X(199708)18:11<1415::AID-JCC8>3.0.CO;2-O

By:

Möhle, Kerstin;
Gußmann, Martin;
Hofmann, Hans-Jörg

Publication type:

Article

Quasi-Hamiltonian equations of motion for internal coordinate molecular dynamics of polymers.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1354, doi. 10.1002/(SICI)1096-987X(199708)18:11<1354::AID-JCC3>3.0.CO;2-K

By:

Mazur, Alexey K.

Publication type:

Article

Estimating correlation energy of diatomic molecules and atoms with neural networks.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1407, doi. 10.1002/(SICI)1096-987X(199708)18:11<1407::AID-JCC7>3.0.CO;2-P

By:

Magela E Silva, Geraldo;
Acioli, Paulo Hora;
Pedroza, Antonio Carlos

Publication type:

Article

Alignment of molecules by the Monte Carlo optimization of molecular similarity indices.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 11, p. 1344, doi. 10.1002/(SICI)1096-987X(199708)18:11<1344::AID-JCC2>3.0.CO;2-L

By:

Parretti, Martin F.;
Kroemer, Romano T.;
Rothman, Jeffrey H.;
Richards, W. Graham

Publication type:

Article