Works matching IS 00207608 AND DT 1996 AND VI 59 AND IP 2

Results: 8

Energetics of reactions involving radical species in solution: Calculation of relative electrode potentials for nitroimidazoles using density functional and continuum methods.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 135, doi. 10.1002/(SICI)1097-461X(1996)59:2<135::AID-QUA5>3.0.CO;2-Z

By:

Wright, Jonathan D.;
Reynolds, Christopher A.

Publication type:

Article

Calculation of the coefficients of the characteristic polynomial from its subgraphs.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 97, doi. 10.1002/(SICI)1097-461X(1996)59:2<97::AID-QUA1>3.0.CO;2-R

By:

Zhao, Honggang;
Wang, Yin

Publication type:

Article

Revisiting the potential energy surface for [H<sub>3</sub>N ··· HCl]: An ab initio and density functional theory investigation.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 119, doi. 10.1002/(SICI)1097-461X(1996)59:2<119::AID-QUA4>3.0.CO;2-0

By:

Corongiu, G.;
Estrin, D.;
Murgia, G.;
Paglieri, L.;
Pisani, L.;
Valli, G. Suzzi;
Watts, J.D.;
Clementi, E.

Publication type:

Article

Applications of a local grid method for modeling chemical dynamics at a mean-field level.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 109, doi. 10.1002/(SICI)1097-461X(1996)59:2<109::AID-QUA3>3.0.CO;2-1

By:

Adhikari, S.;
Dutta, P.;
Bhattacharyya, S.P.

Publication type:

Article

A theoretical analysis of the structure and electronic properties of 2-nitrophenylcyanate and 2-nitrophenylthiocyanate.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 167, doi. 10.1002/(SICI)1097-461X(1996)59:2<167::AID-QUA7>3.0.CO;2-W

By:

Morley, John O.

Publication type:

Article

High-order multipolar hyperpolarizabilities with imaginary frequency for H and He.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 103, doi. 10.1002/(SICI)1097-461X(1996)59:2<103::AID-QUA2>3.0.CO;2-1

By:

Bishop, David M.;
Pipin, Janusz

Publication type:

Article

Transport of excitation energy in a three-dimensional doped molecular crystal. IV. Fourth-order propagation, exciton clothing, and exciton diffusion.

Published in:

International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. 147, doi. 10.1002/(SICI)1097-461X(1996)59:2<147::AID-QUA6>3.0.CO;2-Y

By:

Datta, Sambhu N.;
Mallik, Buddhadeb

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1996, v. 59, n. 2, p. fmi, doi. 10.1002/qua.560590201
Publication type:: Article