Works matching IS 00207608 AND DT 1986 AND VI 29 AND IP 3

Results: 28

Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 373, doi. 10.1002/qua.560290311

By:

Bonaccorsi, Rosanna;
Cammi, Roberto;
Tomasi, Jacopo

Publication type:

Article

Optical properties of large molecules and clusters in the frenkel exciton picture.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 497, doi. 10.1002/qua.560290322

By:

Avery, John;
Hvidt, Søren

Publication type:

Article

Invalidity of the ubiquitous mass-velocity operator in quasirelativistic theories.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 311, doi. 10.1002/qua.560290304

By:

Farazdel, Abbas;
Smith, Vedene H.

Publication type:

Article

Energy levels of paramagnetic ions: Algebra. V. Weak-field models.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 485, doi. 10.1002/qua.560290321

By:

Kibler, Maurice;
Grenet, Geneviève

Publication type:

Article

Correlation hole and physical properties: A model calculation.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 407, doi. 10.1002/qua.560290315

By:

Cohen, Leon;
Lee, Chongmoon

Publication type:

Article

[2 + 2] Cycloadditions. A concerted pathway for acetylene plus ethylene.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 345, doi. 10.1002/qua.560290308

By:

Andes Hess, B.;
Schaad, L. J.;
Reinhoudt, D. N

Publication type:

Article

On the excitonic nature of the first UV absorption peak in polyene.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 469, doi. 10.1002/qua.560290319

By:

Suhai, S.

Publication type:

Article

The conformation of o-benzosemiquinone radical and its assignment of the proton hyperfine coupling constants by using the indo and the molecular geometry adjusting methods.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 361, doi. 10.1002/qua.560290310

By:

Shinagawa, Yasuko;
Shinagawa, Y.

Publication type:

Article

Conformational behavior of azabiphenyls.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 541, doi. 10.1002/qua.560290326

By:

Barone, Vincenzo;
Lelj, Francesco;
Russo, Nino

Publication type:

Article

Charge distributions and chemical effects. XLII. Atomic charges and their role in energy calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 305, doi. 10.1002/qua.560290303

By:

Fliszár, S.

Publication type:

Article

A method for the calculation of transition moments between electronic states of molecules using a different one-electron basis set for each state.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 399, doi. 10.1002/qua.560290314

By:

Theodorakopoulos, G.;
Petsalakis, I. D.;
Nicolaides, C. A.

Publication type:

Article

Neutral organic lewis acids of π type.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 527, doi. 10.1002/qua.560290325

By:

Cammi, Roberto;
Ghio, Caterina;
Tomasi, Jacopo

Publication type:

Article

Nuclear charges and molecular total energies: A rule on nested reaction globes.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 333, doi. 10.1002/qua.560290307

By:

Mezey, Paul G.

Publication type:

Article

Optimal spacing and weights in diffusion monte carlo.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 461, doi. 10.1002/qua.560290318

By:

Vrbik, Jan;
Rothstein, Stuart M.

Publication type:

Article

Bond orders and valences from ab initio wave functions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 477, doi. 10.1002/qua.560290320

By:

Mayer, I.

Publication type:

Article

Double coset for symmetry orbitals.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 293, doi. 10.1002/qua.560290302

By:

Qianer, Zhang;
Xiangzhu, Li

Publication type:

Article

Study of photoelectron spectra of some XPY.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 393, doi. 10.1002/qua.560290313

By:

Pan, Y. K.;
Xin, M.;
Li, D.;
Chiu, Lue-Yung Chow

Publication type:

Article

Acetaldehyde photochemistry: Testing the additivity assumption and polarized basis set effects.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 519, doi. 10.1002/qua.560290324

By:

Yadav, J. S.;
Goddard, J. D.

Publication type:

Article

What do kinetic-energy anisotropies tell us about chemical bonding? I. Diatomic hydrides.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 323, doi. 10.1002/qua.560290306

By:

Sharma, B. S.;
Thakkar, Ajit J.

Publication type:

Article

Combining perturbation theory techniques with variational CI calculations to study molecular excited states.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 435, doi. 10.1002/qua.560290317

By:

Buenker, Robert J.

Publication type:

Article

Ab initio calculations of phenylene ring motions in polyphenylene oxide.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 563, doi. 10.1002/qua.560290328

By:

Laskowski, Bernard C.;
Jaffe, Richard L.;
Komornicki, Andrew

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. fmi, doi. 10.1002/qua.560290301
Publication type:: Article

Comments on the davydov hamiltonian for quasi-one-dimensional molecular chains.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 379, doi. 10.1002/qua.560290312

By:

Tuszyński, J. A.

Publication type:

Article

Synchronism in the Diels-Alder reaction.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 511, doi. 10.1002/qua.560290323

By:

Burke, Luke A.

Publication type:

Article

Heavy fermions and heavy atoms.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 315, doi. 10.1002/qua.560290305

By:

Smith, J. L.;
Michael Boring, A.;
Weinberger, P.

Publication type:

Article

Open-Shell coupled-cluster method: Variational and nonvariational calculation of ionization potentials.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 425, doi. 10.1002/qua.560290316

By:

Haque, Azizul;
Kaldor, Uzi

Publication type:

Article

The minimal energy conformations of o-benzosemiquinone anion radicals in the solvents containing the alkali metals and the alkali earth metals.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 351, doi. 10.1002/qua.560290309

By:

Shinagawa, Y.;
Shinagawa, Yasuko

Publication type:

Article

Classical and quantum mechanical calculations of conformational probability density distributions. Two-rotor molecules.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 3, p. 553, doi. 10.1002/qua.560290327

By:

Smeyers, Yves G.;
Hernández-Laguna, A.

Publication type:

Article