Works matching IS 00207608 AND DT 1998 AND VI 70 AND IP 4/5

Results: 57

Ab initio SCF-MO study of the topology of the charge distribution of acid sites of zeolites.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 951, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<951::AID-QUA41>3.0.CO;2-#

By:

Soscún, Humberto;
Hernández, Javier;
Castellano, Olga;
Díaz, Gilberto;
Hinchliffe, Alan

Publication type:

Article

Density functional theory without the Born-Oppenheimer approximation and its application.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 659, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<659::AID-QUA12>3.0.CO;2-Y

By:

Shigeta, Y.;
Takahashi, H.;
Yamanaka, S.;
Mitani, M.;
Nagao, H.;
Yamaguchi, K.

Publication type:

Article

Stable and efficient numerical method for solving the Schrödinger equation to determine the response of tunneling electrons to a laser pulse.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 703, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<703::AID-QUA16>3.0.CO;2-2

By:

Hagmann, Mark J.

Publication type:

Article

Theory and calculations of electric field effects on hyperfine interactions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 771, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<771::AID-QUA23>3.0.CO;2-3

By:

Karna, Shashi P.

Publication type:

Article

More about the leaky aquifer function.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 623, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<623::AID-QUA8>3.0.CO;2-X

By:

Harris, Frank E.

Publication type:

Article

The interface of electronic structure and dynamics for reactions in solution.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 887, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<887::AID-QUA34>3.0.CO;2-W

By:

Chuang, Yao-Yuan;
Cramer, Christopher J.;
Truhlar, Donald G.

Publication type:

Article

Approximations of the Mulliken charges for the oxygen and silicon atoms of zeolite frameworks calculated with a periodic Hartree-Fock scheme.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 993, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<993::AID-QUA45>3.0.CO;2-Y

By:

Larin, A. V.;
Vercauteren, D. P.

Publication type:

Article

Advantages of the Fourier space RHF band structure approach: Application to polyoxymethylene using a distributed basis set of s-type Gaussian functions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1045, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1045::AID-QUA52>3.0.CO;2-0

By:

Flamant, I.;
Fripiat, J. G.;
Delhalle, J.

Publication type:

Article

Embedded cluster and supercell study of the structure of the interstitial Cu-C solid solutions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1085, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1085::AID-QUA56>3.0.CO;2-0

By:

Ellis, Donald E.;
Dorfman, Simon;
Fuks, David;
Evenhaim, Ronit;
Mundim, Kleber C.

Publication type:

Article

Optimal decoupling of positive- and negative-energy orbitals in relativistic electronic structure calculations beyond Hartree-Fock.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 805, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<805::AID-QUA27>3.0.CO;2-Z

By:

Bunge, Carlos F.;
Jáuregui, Rocio;
Ley-Koo, Eugenio

Publication type:

Article

Searches on the potential energy hypersurfaces of GeCH2, GeSiH2, and Ge2H2.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 925, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<925::AID-QUA38>3.0.CO;2-X

By:

Boone, Amy J.;
Magers, David H.;
Leszczyński, Jerzy

Publication type:

Article

Photochemical reaction pathways of ethylene.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1023, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1023::AID-QUA49>3.0.CO;2-3

By:

Freund, Lars;
Klessinger, Martin

Publication type:

Article

Nonconventional partitioning of the many-body Hamiltonian for studying correlation effects.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 571, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<571::AID-QUA3>3.0.CO;2-S

By:

Surján, Péter R.;
Kállay, Mihály;
Szabados, Ágnes

Publication type:

Article

Effective potential for e-neon and e-argon scattering by DCS minimization at intermediate energies.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 943, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<943::AID-QUA40>3.0.CO;2-Y

By:

Paikeday, Joseph M.;
Longstreet, Amber

Publication type:

Article

Approximate Brueckner orbitals and shakeup operators in electron propagator calculations: Applications to F− And OH−.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 651, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<651::AID-QUA11>3.0.CO;2-5

By:

Ortiz, J. V.

Publication type:

Article

Electron propagator theory of conformational effects on anisole and thioanisole photoelectron spectra.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1037, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1037::AID-QUA51>3.0.CO;2-Z

By:

Dolgounitcheva, O.;
Zakrzewski, V. G.;
Ortiz, J. V.;
Ratovski, G. V.

Publication type:

Article

Computation of the electromagnetic harmonics generation by stratified systems containing nonlinear layers.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 763, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<763::AID-QUA22>3.0.CO;2-1

By:

Calderone, Anna;
Vigneron, Jean-Pol

Publication type:

Article

Excitation energies in Brillouin-Wigner-based multireference perturbation theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 613, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<613::AID-QUA7>3.0.CO;2-Y

By:

Wenzel, W.

Publication type:

Article

Quantum chemical study of the interaction of nitrate anion with water.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 877, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<877::AID-QUA33>3.0.CO;2-W

By:

Ebner, Christoph;
Sansone, Roland;
Probst, Michael

Publication type:

Article

Analysis of three-dimensional molecular shape using surface area and molecular volume scaling descriptors.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 981, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<981::AID-QUA44>3.0.CO;2-#

By:

Arteca, Gustavo A.

Publication type:

Article

A density functional study of small nickel clusters.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 693, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<693::AID-QUA15>3.0.CO;2-3

By:

Michelini, M. C.;
Pis Diez, R.;
Jubert, A. H.

Publication type:

Article

Possibility of charge-mediated superconductors in the intermediate region of metal-insulator transitions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1075, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1075::AID-QUA55>3.0.CO;2-0

By:

Nagao, Hidemi;
Mitani, Masaki;
Nishino, Masamichi;
Shigeta, Yasuteru;
Yoshioka, Yasunori;
Yamaguchi, Kizashi

Publication type:

Article

Some aspects of data processing for an optical absorption experiment in a pulsed 1000-Tesla magnet.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 797, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<797::AID-QUA26>3.0.CO;2-Y

By:

Butler, Leslie G.;
Maverick, Andrew W.;
Gallegos, Cenobio H.;
Goettee, Jeffrey D.;
Marshall, Bruce R.;
Fowler, C. Maxwell;
Rickel, Dwight G.;
Gonzales, Joseph M.;
Tabaka, Leonard J.

Publication type:

Article

Bethe-Bloch stopping-power parameters for GaAs and ZnSe.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 919, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<919::AID-QUA37>3.0.CO;2-T

By:

Porter, L. E.

Publication type:

Article

Perturbed ellipsoidal wave functions for quantum scattering.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1017, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1017::AID-QUA48>3.0.CO;2-#

By:

Levitina, T.;
Brändas, E. J.

Publication type:

Article

Effect of heavy atom on the second hyperpolarizability of tetrahydrofuran homologs investigated by ab initio molecular orbital method.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 737, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<737::AID-QUA19>3.0.CO;2-Z

By:

Kamada, Kenji;
Ueda, Minoru;
Nagao, Hidemi;
Tawa, Keiko;
Sugino, Takushi;
Shimizu, Yo;
Ohta, Koji

Publication type:

Article

3,5-contracted Schrödinger equation: Determining quantum energies and reduced density matrices without wave functions.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 557, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<557::AID-QUA2>3.0.CO;2-U

By:

Mazziotti, David A.

Publication type:

Article

Modern valence bond descriptions of molecular excited states: An application of CASVB.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 637, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<637::AID-QUA10>3.0.CO;2-#

By:

Thorsteinsson, Thorstein;
Cooper, David L.

Publication type:

Article

Theoretical studies on hydrogen activation by iridium dimers.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1029, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1029::AID-QUA50>3.0.CO;2-X

By:

Castillo, S.;
Bertin, V.;
Solano-Reyes, E.;
Luna-García, H.;
Cruz, A.;
Poulain, E.

Publication type:

Article

Nonresonant frequency dispersion of the electronic second hyperpolarizability of all-trans polysilane chains: An ab initio TDHF oligomeric approach.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 751, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<751::AID-QUA21>3.0.CO;2-3

By:

Champagne, Benoît;
Perpète, Éric A.;
André, Jean-Marie

Publication type:

Article

Investigation of an asymmetric triple-excitation correction for coupled-cluster energies.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 601, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<601::AID-QUA6>3.0.CO;2-Z

By:

Crawford, T. Daniel;
Stanton, John F.

Publication type:

Article

Intramolecular hydrogen bonding in resonance-stabilized systems.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 863, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<863::AID-QUA32>3.0.CO;2-#

By:

Schmiedekamp-Schneeweis, Lumelle A.;
Ozment Payne, Judy

Publication type:

Article

Structural and electronic properties of silicon nitride materials.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 973, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<973::AID-QUA43>3.0.CO;2-Y

By:

De Brito Mota, F.;
Justo, J. F.;
Fazzio, A.

Publication type:

Article

Excited states in density functional theory.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 681, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<681::AID-QUA14>3.0.CO;2-5

By:

Nagy, Á.

Publication type:

Article

Sign of the interaction parameter in disordered Fe-Al alloys.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1067, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1067::AID-QUA54>3.0.CO;2-Z

By:

Dorfman, Simon;
Fuks, David;
Liubich, Vlad

Publication type:

Article

Introduction.

Published in:: International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 529, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<529::AID-QUA1>3.0.CO;2-X
Publication type:: Article

Single-electron-capture cross sections by alpha-particles from ground state K(4 s) and Rb(5 s): A molecular-state approach.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 909, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<909::AID-QUA36>3.0.CO;2-T

By:

Kumar, Anil;
Saha, Bidhan C.;
Weatherford, Charles A.

Publication type:

Article

C60 carbyne knots (from 01 to 63): Theoretical NMR spectra.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 1009, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<1009::AID-QUA47>3.0.CO;2-Y

By:

Dobrowolski, Jan Cz.;
Mazurek, Aleksander P.

Publication type:

Article

Intramolecular proton transfer in monohydrated tautomers of cytosine: An ab initio post-Hartree-Fock study.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 855, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<855::AID-QUA31>3.0.CO;2-Y

By:

Gorb, Leonid;
Leszczynski, Jerzy

Publication type:

Article

Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 729, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<729::AID-QUA18>3.0.CO;2-X

By:

McKellar, Alexander J.;
Heryadi, Dodi;
Yeager, Danny L.

Publication type:

Article

Ground states of atoms and molecules in strong magnetic fields.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 789, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<789::AID-QUA25>3.0.CO;2-W

By:

Schmelcher, P.

Publication type:

Article

Analytical asymptotic structure of the Pauli, Coulomb, and correlation-kinetic components of the Kohn-Sham theory exchange-correlation potential in atoms.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 671, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<671::AID-QUA13>3.0.CO;2-5

By:

Qian, Zhixin;
Sahni, Viraht

Publication type:

Article

SCF calculations with density-dependent local-exchange potential.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 591, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<591::AID-QUA5>3.0.CO;2-Q

By:

Karasiev, V.;
Ludeña, E. V.;
López-Boada, R.

Publication type:

Article

Singlet-triplet splitting and the activation of CH bond for (η5-C5H5)M(CO) isoelectronic fragments: A theoretical study.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 961, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<961::AID-QUA42>3.0.CO;2-#

By:

Su, Ming-Der;
Chu, San-Yan

Publication type:

Article

Relativistic effects on the structural phase stability of molybdenum.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 825, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<825::AID-QUA29>3.0.CO;2-Z

By:

Boettger, J. C.

Publication type:

Article

Structure dependence of the low-lying excited states and the first dipole hyperpolarizability of phenol blue.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 745, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<745::AID-QUA20>3.0.CO;2-#

By:

Serrano, Agostinho;
Canuto, Sylvio

Publication type:

Article

Use of a fast Fourier transform (FFT) 3D time-dependent Schrödinger equation solver in molecular electronic structure.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 627, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<627::AID-QUA9>3.0.CO;2-X

By:

Ritchie, Burke;
Weatherford, Charles A.

Publication type:

Article

Differential equations for ground-state electron density and Slater sum in atoms and molecules with and without external fields.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 779, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<779::AID-QUA24>3.0.CO;2-W

By:

March, N. H.

Publication type:

Article

The development of semiclassical dynamical methods and their application to vibrational relaxation in condensed-phase systems.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 897, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<897::AID-QUA35>3.0.CO;2-W

By:

Herman, Michael F.

Publication type:

Article

Water cluster approach to study hydrogen-bonded pattern in liquid water: Ab initio orientational defects in water hexamers and octamers.

Published in:

International Journal of Quantum Chemistry, 1998, v. 70, n. 4/5, p. 831, doi. 10.1002/(SICI)1097-461X(1998)70:4/5<831::AID-QUA30>3.0.CO;2-1

By:

Kryachko, Eugene S.

Publication type:

Article