Works matching IS 01928651 AND DT 1996 AND VI 17 AND IP 11

Results: 12

Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1296, doi. 10.1002/(SICI)1096-987X(199608)17:11<1296::AID-JCC2>3.0.CO;2-H

By:

Kroemer, Romano T.;
Hecht, Peter;
Liedl, Klaus R.

Publication type:

Article

Density functional study of isomerization of fluoro- and chloroformaldehyde radical cations.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1309, doi. 10.1002/(SICI)1096-987X(199608)17:11<1309::AID-JCC3>3.0.CO;2-Q

By:

Ventura, Oscar N.;
Kieninger, Martina;
Coitiño, Elena L.

Publication type:

Article

Analytical second derivatives of the energy in MNDO methods.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1318, doi. 10.1002/(SICI)1096-987X(199608)17:11<1318::AID-JCC4>3.0.CO;2-P

By:

Patchkovskii, Serguei;
Thiel, Walter

Publication type:

Article

Solution structure of papain as studied by molecular mechanics and molecular dynamics techniques.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1328, doi. 10.1002/(SICI)1096-987X(199608)17:11<1328::AID-JCC5>3.0.CO;2-O

By:

Kandadai, N. Swamy;
Reddy, M. Rami

Publication type:

Article

Dipole moment derivatives and integrated intensities for the vibrational transitions of N<sub>2</sub> ... HF.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1339, doi. 10.1002/(SICI)1096-987X(199608)17:11<1339::AID-JCC6>3.0.CO;2-N

By:

McDowell, S. A. C.

Publication type:

Article

Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energy.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1344, doi. 10.1002/(SICI)1096-987X(199608)17:11<1344::AID-JCC7>3.0.CO;2-M

By:

Zhou, Zhongxiang;
Payne, Philip;
Vasquez, Max;
Kuhn, Nat;
Levitt, Michael

Publication type:

Article

Efficient algorithm for quantitative assessment of similarities among atoms in molecules.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1352, doi. 10.1002/(SICI)1096-987X(199608)17:11<1352::AID-JCC8>3.0.CO;2-L

By:

Cioslowski, Jerzy;
Stefanov, Boris B.;
Constans, Pere

Publication type:

Article

Basis sets for transition metals: Optimized outer p functions.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1359, doi. 10.1002/(SICI)1096-987X(199608)17:11<1359::AID-JCC9>3.0.CO;2-L

By:

Couty, Marc;
Hall, Michael B.

Publication type:

Article

Masthead.

Published in:: Journal of Computational Chemistry, 1996, v. 17, n. 11, p. fmi, doi. 10.1002/jcc.540171101
Publication type:: Article

π-Bonding contribution to restricted internal rotations in saccharides.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1371, doi. 10.1002/(SICI)1096-987X(199608)17:11<1371::AID-JCC10>3.0.CO;2-Q

By:

Llano, Jorge;
Montero, Luis A.

Publication type:

Article

Viability of molecular modeling with pentium-based PCs.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1385, doi. 10.1002/(SICI)1096-987X(199608)17:11<1385::AID-JCC11>3.0.CO;2-M

By:

Tirado-Rives, Julian;
Jorgensen, William L.

Publication type:

Article

Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 11, p. 1287, doi. 10.1002/(SICI)1096-987X(199608)17:11<1287::AID-JCC1>3.0.CO;2-I

By:

Lensink, Marc F.;
Mavri, Janez;
Berendsen, Herman J. C.

Publication type:

Article