Works matching IS 00207608 AND DT 1986 AND VI 29 AND IP 4

Results: 37

Basis-Set dependence of exterior electron distributions of molecular orbitals.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 677, doi. 10.1002/qua.560290410

By:

Ohno, Koichi;
Ishida, Toshimasa

Publication type:

Article

Chemisorption of O and O2 on Ag(110): An LCGTO- LSD cluster study.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 829, doi. 10.1002/qua.560290421

By:

Selmani, A.;
Andzelm, J.;
Salahub, D. R.

Publication type:

Article

Bond critical points in the electronic structures of binary hydrides.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 959, doi. 10.1002/qua.560290432

By:

Edgecombe, K. E.;
Boyd, R. J.

Publication type:

Article

Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 589, doi. 10.1002/qua.560290403

By:

Reynolds, P. J.;
Barnett, R. N.;
Hammond, B. L.;
Grimes, R. M.;
Lester, W. A.

Publication type:

Article

Toward the variational treatment of spin-orbit and other relativistic effects for heavy atoms and molecules.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 737, doi. 10.1002/qua.560290414

By:

Hess, Bernd A.;
Buenker, Robert J.;
Chandra, Praphull

Publication type:

Article

The lower valence states of linear polyenes: Locations and identifications.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 875, doi. 10.1002/qua.560290425

By:

Mc Diarmid, Ruth

Publication type:

Article

Electronic structure and chemical bonding of the dimer of bis( η5-cyclopentadienyl)ytterbium methyl.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 1017, doi. 10.1002/qua.560290436

By:

Xu(K. H.Hsu), Guang-Xian;
Ren, Jingqing

Publication type:

Article

Semiclassical time-dependent theory of two-photon spectroscopy. The effect of dephasing in the virtual level on the two-photon excitation spectrum of isotachysterol.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 639, doi. 10.1002/qua.560290407

By:

Birge, Robert R.;
Pierce, Brian M.

Publication type:

Article

Soliton defects in polyacetylene: Local-density functional results.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 793, doi. 10.1002/qua.560290418

By:

Kutzler, F. W.;
White, C. T.;
Mintmire, J. W.

Publication type:

Article

Core-Valence correlations and relativistic effects in heavy atoms for molecular applications.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 915, doi. 10.1002/qua.560290429

By:

Durand, Ph.

Publication type:

Article

Factors influencing proton positions in biomolecules.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 817, doi. 10.1002/qua.560290420

By:

Scheiner, Steve;
Redfern, Paul;
Hillenbrand, Eric A.

Publication type:

Article

Generalized 1/Z expansion for heteronuclear molecules.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 949, doi. 10.1002/qua.560290431

By:

Pucci, R.;
March, N. H.

Publication type:

Article

A structural rule of polyhedral boranes and heteroboranes.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 579, doi. 10.1002/qua.560290402

By:

Tang, Au-Chin;
Li, Qian-Shu

Publication type:

Article

Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 717, doi. 10.1002/qua.560290413

By:

Bonaccorsi, R.;
Scrocco, E.;
Tomasi, J.

Publication type:

Article

On the minimization of the global variance in the 1-Reduced local-energy matrix.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 867, doi. 10.1002/qua.560290424

By:

Thomas, Gerald F.

Publication type:

Article

Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 1001, doi. 10.1002/qua.560290435

By:

Sosa, Carlos;
Bernhard Schlegel, H.

Publication type:

Article

Analysis of nonadditivity effects and estimation of many-body effects in linear water chains.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 627, doi. 10.1002/qua.560290406

By:

Fülscher, M. P.;
Mehler, E. L.

Publication type:

Article

The calculation of ligand-field multiplet states from multiple-scattering Xα wave functions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 779, doi. 10.1002/qua.560290417

By:

Daul, C.;
Goursot, A.

Publication type:

Article

A chemically useful definition of electron difference densities.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 909, doi. 10.1002/qua.560290428

By:

Schwarz, W. H. E.;
Mensching, L.;
Valtaznos, P.;
Von Niessen, W.

Publication type:

Article

Interatomic interactions in density functional theory.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 937, doi. 10.1002/qua.560290430

By:

Vela, Alberto;
Cedillo, Andrés;
Gázquez, José L.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. fmi, doi. 10.1002/qua.560290401
Publication type:: Article

The bonding properties of MoFes clusters.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 701, doi. 10.1002/qua.560290412

By:

Chunwan, Liu;
Jianmin, Hua;
Zhida, Chen;
Zhenyang, Lin;
Jiaxi, Lu

Publication type:

Article

Theoretical interpretation of infrared spectra of the ClH stretching vibration in the gaseous (Ch3)2O · · · HCl complex.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 855, doi. 10.1002/qua.560290423

By:

Wójcik, Marek J.

Publication type:

Article

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 689, doi. 10.1002/qua.560290411

By:

Matsumoto, Shiro;
Mizutani, Kimiko;
Sekiguchi, Atsushi;
Yano, Takakazu;
Toyama, Masayuki

Publication type:

Article

Thermal motion from monte carlo simulations of aqueous ionic solutions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 619, doi. 10.1002/qua.560290405

By:

Marchese, Francis T.;
Beveridge, David L.

Publication type:

Article

Lcao- Xα calculations of rotational energy barriers-prototypes of chemical reactions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 767, doi. 10.1002/qua.560290416

By:

Dunlap, Brett I.;
Cook, Michael

Publication type:

Article

Adiabatic coordinate separation and large N-dimensional limit in two-electron ions.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 897, doi. 10.1002/qua.560290427

By:

Goscinski, Osvaldo;
Mujica, Vladimiro

Publication type:

Article

Weak intermolecular interactions: Statics and dynamics.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 663, doi. 10.1002/qua.560290409

By:

Zahradník, Rudolf;
Hobza, Pavel

Publication type:

Article

Multiple bonds and re(4 f) binding energies of some rhenium halides.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 993, doi. 10.1002/qua.560290434

By:

Katrib, A.;
El-Issa, B. D.;
Ghodsian, R.

Publication type:

Article

Hydrogen chemisorption on, and diffusion through, palladium clusters.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 1025, doi. 10.1002/qua.560290437

By:

Baykara, N. A.;
Andzelm, J.;
Salahub, D. R.;
Baykara, S. Z.

Publication type:

Article

Electronic structure calculations for the molecules Si2 and Ge2 using all electron ab initio HF- CI methods.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 975, doi. 10.1002/qua.560290433

By:

Shim, Irene;
Nagarathna-Naik, H. M.;
Gingerich, Karl A.

Publication type:

Article

Quantum mechanical treatment of biopolymers as solids: Possible implications for carcinogenesis.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 597, doi. 10.1002/qua.560290404

By:

Ladik, J.;
Otto, P.;
Bakhshi, A. K.;
Seel, M.

Publication type:

Article

Semidiffuse states of diatomic molecules: Configuration interaction studies of the lowest 2Σ+ and 2Δ states of NS, SiF, and CCl.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 755, doi. 10.1002/qua.560290415

By:

Karna, S. P.;
Grein, F.

Publication type:

Article

A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 883, doi. 10.1002/qua.560290426

By:

Luke, Brian T.;
Loew, Gilda H.;
McLean, A. D.

Publication type:

Article

Prediction of new materials and properties of solids.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 843, doi. 10.1002/qua.560290422

By:

Cohen, Marvin L.

Publication type:

Article

High-resolution photoelectron spectrum of ozone.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 657, doi. 10.1002/qua.560290408

By:

Cvitaš, T.;
Klasinc, L.;
Kovač, B.

Publication type:

Article

Interpretation of the vibrational spectra of matrix-isolated uracil from scaled ab initio quantum mechanical force fields.

Published in:

International Journal of Quantum Chemistry, 1986, v. 29, n. 4, p. 799, doi. 10.1002/qua.560290419

By:

Harsányi, L.;
Császár, P.;
Császár, A.;
Boggs, J. E.

Publication type:

Article

Works matching IS 00207608 AND DT 1986 AND VI 29 AND IP 4

Basis-Set dependence of exterior electron distributions of molecular orbitals.

Chemisorption of O and O<sub>2</sub> on Ag(110): An LCGTO- LSD cluster study.

Bond critical points in the electronic structures of binary hydrides.

Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations.

Toward the variational treatment of spin-orbit and other relativistic effects for heavy atoms and molecules.

The lower valence states of linear polyenes: Locations and identifications.

Electronic structure and chemical bonding of the dimer of bis( η<sup>5</sup>-cyclopentadienyl)ytterbium methyl.

Semiclassical time-dependent theory of two-photon spectroscopy. The effect of dephasing in the virtual level on the two-photon excitation spectrum of isotachysterol.

Soliton defects in polyacetylene: Local-density functional results.

Core-Valence correlations and relativistic effects in heavy atoms for molecular applications.

Factors influencing proton positions in biomolecules.

Generalized 1/Z expansion for heteronuclear molecules.

A structural rule of polyhedral boranes and heteroboranes.

Structural deformations of the DNA double helix in the first stages of DNA transcription studied with a simple model.

On the minimization of the global variance in the 1-Reduced local-energy matrix.

Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection.

Analysis of nonadditivity effects and estimation of many-body effects in linear water chains.

The calculation of ligand-field multiplet states from multiple-scattering Xα wave functions.

A chemically useful definition of electron difference densities.

Interatomic interactions in density functional theory.

Masthead.

The bonding properties of MoFes clusters.

Theoretical interpretation of infrared spectra of the ClH stretching vibration in the gaseous (Ch<sub>3</sub>)<sub>2</sub>O · · · HCl complex.

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I.

Thermal motion from monte carlo simulations of aqueous ionic solutions.

Lcao- Xα calculations of rotational energy barriers-prototypes of chemical reactions.

Adiabatic coordinate separation and large N-dimensional limit in two-electron ions.

Weak intermolecular interactions: Statics and dynamics.

Multiple bonds and re(4 f) binding energies of some rhenium halides.

Hydrogen chemisorption on, and diffusion through, palladium clusters.

Electronic structure calculations for the molecules Si<sub>2</sub> and Ge<sub>2</sub> using all electron ab initio HF- CI methods.

Quantum mechanical treatment of biopolymers as solids: Possible implications for carcinogenesis.

Semidiffuse states of diatomic molecules: Configuration interaction studies of the lowest <sup>2</sup>Σ<sup>+</sup> and <sup>2</sup>Δ states of NS, SiF, and CCl.

A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes.

Prediction of new materials and properties of solids.

High-resolution photoelectron spectrum of ozone.

Interpretation of the vibrational spectra of matrix-isolated uracil from scaled ab initio quantum mechanical force fields.