Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 2

Results: 12

The para-didehydropyridine, para-didehydropyridinium, and related biradicals-a contribution to the chemistry of enediyne antitumor drugs.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 216, doi. 10.1002/1096-987X(20010130)22:2<216::AID-JCC9>3.0.CO;2-X

By:

Kraka, Elfi;
Cremer, Dieter

Publication type:

Article

Practical aspects of computational chemistry calculations through PC networks: the RAMSES-Beowulf implementation.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 172, doi. 10.1002/1096-987X(20010130)22:2<172::AID-JCC4>3.0.CO;2-K

By:

Beuve-Mery, Daniel;
Rahman, Mehdi;
Ducarme, Philippe;
Brasseur, Robert

Publication type:

Article

Lattice sum calculations for 1/ r<sup> p</sup> interactions via multipole expansions and Euler summation.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 208, doi. 10.1002/1096-987X(20010130)22:2<208::AID-JCC8>3.0.CO;2-V

By:

Steiger, Don;
Glaser, Rainer

Publication type:

Article

Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 135, doi. 10.1002/1096-987X(20010130)22:2<135::AID-JCC1>3.0.CO;2-O

By:

Carballeira, Luis;
Pérez-Juste, Ignacio

Publication type:

Article

Modification of the integral isoconversional method to account for variation in the activation energy.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 178, doi. 10.1002/1096-987X(20010130)22:2<178::AID-JCC5>3.0.CO;2-#

By:

Vyazovkin, Sergey

Publication type:

Article

Distorted silicon hydrides- a comparative study with various density functionals.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 151, doi. 10.1002/1096-987X(20010130)22:2<151::AID-JCC2>3.0.CO;2-V

By:

Krüger, Thomas;
Sax, Alexander F.

Publication type:

Article

An adaptive treecode for computing nonbonded potential energy in classical molecular systems.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 184, doi. 10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7

By:

Duan, Zhong-Hui;
Krasny, Robert

Publication type:

Article

TGSA: A molecular superposition program based on topo-geometrical considerations.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 255, doi. 10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2

By:

Gironés, Xavier;
Robert, David;
Carbó-Dorca, Ramon

Publication type:

Article

Density functional finite cluster method for polarizability of large Be<sub>N</sub> three-dimensional systems.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 230, doi. 10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J

By:

Bégué, Didier;
Pouchan, Claude

Publication type:

Article

Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 241, doi. 10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C

By:

Kristyán, Sándor;
Csonka, Gábor I.

Publication type:

Article

MCDP: an advanced tool to simulate comb-like polymers.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 162, doi. 10.1002/1096-987X(20010130)22:2<162::AID-JCC3>3.0.CO;2-O

By:

León, Salvador;
Alemán, Carlos;
Escalé, Francesc;
Laso, Manuel

Publication type:

Article

Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 2, p. 196, doi. 10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y

By:

Paizs, Béla;
Salvador, Pedro;
Császár, Attila G.;
Duran, Miquel;
Suhai, Sándor

Publication type:

Article