Works matching IS 00207608 AND DT 1993 AND VI 48 AND IP S27

Results: 73

Investigation of the correlation energy component of the intermolecular interaction energy.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 43, doi. 10.1002/qua.560480808

By:

Kapuy, E.;
Bogár, F.;
Kozmutza, C.;
Tfirst, E.

Publication type:

Article

Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 501, doi. 10.1002/qua.560480848

By:

Yamaguchi, K.;
Okumura, M.;
Takada, K.;
Yamanaka, S.

Publication type:

Article

Ab initio investigation of void stabilization: Oxygen in Nickel.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 163, doi. 10.1002/qua.560480819

By:

Boehm, Randall C.;
Banerjee, Ajit

Publication type:

Article

Correlation and pairing in C.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 655, doi. 10.1002/qua.560480859

By:

Larsson, Sven;
Rodriguez-monge, Lucia

Publication type:

Article

Electron propagator theory with the ground state correlated by the coupled-cluster method.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 67, doi. 10.1002/qua.560480810

By:

Meissner, Leszek;
Bartlett, Rodney J.

Publication type:

Article

An improved eikonal treatment of rotationally inelastic HeH.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 527, doi. 10.1002/qua.560480850

By:

Chen, Joel M.;
Famini, George R.

Publication type:

Article

Towards an understanding of the electronic structure of mott-insulating transition metal oxides.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 187, doi. 10.1002/qua.560480821

By:

Mei, Changjiang;
Smith, Vedene H.

Publication type:

Article

A Green's function calculation of the zero-voltage STM resistance of a one-dimensional chain coupled to two jellium surfaces.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 687, doi. 10.1002/qua.560480861

By:

Mujica, V.;
Doyen, G.

Publication type:

Article

Rigorous interpretation of electronic wavefunctions. IV. Origins of the unusual stability of the 1,3-dimethylimidazol-2-ylidene carbene.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 309, doi. 10.1002/qua.560480832

By:

Cioslowski, Jerzy

Publication type:

Article

Experiments pursuant to determining the barrier traversal time for quantum tunneling.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 807, doi. 10.1002/qua.560480872

By:

Hagmann, Mark J.;
Zhao, Liyang

Publication type:

Article

1993 Sanibel symposia list of participants.

Published in:: International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. xi, doi. 10.1002/qua.560480803
Publication type:: Article

Electric multipole moment integrals evaluated over slater-type orbitals.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 431, doi. 10.1002/qua.560480843

By:

Zheng, Xuehe;
Zerner, Michael C.

Publication type:

Article

Asymptotic structure of the Kohn-Sham effective potential at metal surfaces.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 101, doi. 10.1002/qua.560480814

By:

Harbola, Manoj K.;
Sahni, Viraht

Publication type:

Article

Use of energy partitioning for predicting primary mass spectrometric fragmentation steps: A preliminary account.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 599, doi. 10.1002/qua.560480854

By:

Mayer, I.;
Gömöry, Á.

Publication type:

Article

Some density-functional.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 227, doi. 10.1002/qua.560480825

By:

Springborg, Michael

Publication type:

Article

Ab initio study of the ground and excited states of LiNe.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 731, doi. 10.1002/qua.560480865

By:

Sadlej, Joanna;
Edwards, W. Daniel

Publication type:

Article

Kinetic energy component in the divide-and-conquer method.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 355, doi. 10.1002/qua.560480836

By:

Zhou, Zhongxiang

Publication type:

Article

Statistical electron correlation coefficients for 29 states of the heliumlike ions.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 33, doi. 10.1002/qua.560480807

By:

Cann, Natalie Mary;
Boyd, Russell J.;
Thakkar, Ajit J.

Publication type:

Article

Solvent effect on the potential surface of the proton transfer in [H.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 491, doi. 10.1002/qua.560480847

By:

Gao, Jiali

Publication type:

Article

Density-functional theory in glass chemistry.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 155, doi. 10.1002/qua.560480818

By:

Teter, Michael P.

Publication type:

Article

ZnO clusters models: An.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 643, doi. 10.1002/qua.560480858

By:

Martins, J. B. L.;
Andrès, J.;
Longo, E.

Publication type:

Article

Multiconfigurational spin-adapted single-reference coupled cluster formalism.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 269, doi. 10.1002/qua.560480829

By:

Li, X.;
Paldus, J.

Publication type:

Article

High performance computing in chemistry and massively parallel computers: A simple transition?

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 769, doi. 10.1002/qua.560480869

By:

Kendall, Rick A.

Publication type:

Article

V

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 175, doi. 10.1002/qua.560480820

By:

Andrés, J.;
Beltrán, A.;
Carda, J.;
Monrós, G.

Publication type:

Article

Ab initio coupled and uncoupled Hartree-Fock calculations of the polarizabilities of finite and infinite polyacetylene chains.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 667, doi. 10.1002/qua.560480860

By:

Champagne, Benoît;
Mosley, David H.;
André, Jean-Marie

Publication type:

Article

A note on the calculation of some transformation coefficients.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 303, doi. 10.1002/qua.560480831

By:

Wen, Zhenyi

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. ix, doi. 10.1002/qua.560480802

By:

Öhrn, N. Y.;
Sabin, J. R.;
Zerner, M. C.

Publication type:

Article

Comparison of ground and triplet state geometries of malonaldehyde.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 419, doi. 10.1002/qua.560480842

By:

Luth, Karl;
Scheiner, Steve

Publication type:

Article

Local density and gradient-corrected functionals for short-range correlation: Antiparallel-spin and non-.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 93, doi. 10.1002/qua.560480813

By:

Perdew, John P.

Publication type:

Article

Theoretical study of the reaction of Cd(.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 587, doi. 10.1002/qua.560480853

By:

Castillo, S.;
Ramírez-solís, A.;
Poulain, E.

Publication type:

Article

Electronic stopping power for protons in an LiF monolayer.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 219, doi. 10.1002/qua.560480824

By:

Wu, J. Z.;
Trickey, S. B.;
Sabin, J. R.

Publication type:

Article

Quantum defect orbital study of electron transitions in rydberg molecules. I. Triatomic hydrogen.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 723, doi. 10.1002/qua.560480864

By:

Martin, I.;
Karwowski, J.;
Diercksen, G. H. F.;
Lavin, C.

Publication type:

Article

Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 343, doi. 10.1002/qua.560480835

By:

Thakkar, Ajit J.;
Koga, Toshikatsu;
Saito, Maki;
Hoffmeyer, Ruth E.

Publication type:

Article

The diatomic molecule project at LMSS 1956-1966: Broken bottlenecks.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 25, doi. 10.1002/qua.560480806

By:

Ransil, Bernard J.

Publication type:

Article

Ab initio SCF investigation of the potential energy surface of 4-aminobutanol.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 479, doi. 10.1002/qua.560480846

By:

Kelterer, Anne-Marie;
Ramek, Michael

Publication type:

Article

Spin-Polarized.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 147, doi. 10.1002/qua.560480817

By:

Boettger, J. C.

Publication type:

Article

Critical test of.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 633, doi. 10.1002/qua.560480857

By:

Burk, Peeter;
Herodes, Koit;
Koppel, Ivar;
Koppel, Ilmar

Publication type:

Article

Density-Functional and ab initio computational studies of palladium clusters.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 263, doi. 10.1002/qua.560480828

By:

Seminario, Jorge M.;
Concha, Monica C.;
Politzer, Peter

Publication type:

Article

Low-lying states of SF.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 759, doi. 10.1002/qua.560480868

By:

Richman, Kent W.;
Banerjee, Ajit

Publication type:

Article

Relativistic quantum defect orbital calculations of singlet-singlet transitions in the zinc and cadmium isoelectronic sequences.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 385, doi. 10.1002/qua.560480839

By:

Lavín, C.;
Martin, P.;
Martin, I.;
Karwowski, J.

Publication type:

Article

Computation and analysis of the full configuration interaction wave function of some simple systems.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 287, doi. 10.1002/qua.560480830

By:

Bendazzoli, Gian Luigi;
Evangelisti, Stefano

Publication type:

Article

Atomistic simulations on parallel architectures.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 781, doi. 10.1002/qua.560480870

By:

Kalia, Rajiv K.;
Jin, Wei;
De leeuw, Simon W.;
Nakano, Aiichiro;
Vashishta, Priya

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. fmi, doi. 10.1002/qua.560480801
Publication type:: Article

A comparison of ground-state averages in electron propagator theory.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 407, doi. 10.1002/qua.560480841

By:

Ortiz, J. V.

Publication type:

Article

In memoriam Michael Andreas Schlüter 1945-1992.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 91, doi. 10.1002/qua.560480812

By:

Fritsche, Lothar;
Monkhorst, Henk;
Trickey, Sam

Publication type:

Article

Quantum functional sensitivity analysis for the 3-D ( J = 0) H + H.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 567, doi. 10.1002/qua.560480852

By:

Chang, Johnny;
Brown, Nancy J.

Publication type:

Article

Electronic states induced by a Ga vacancy in the GaAs.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 213, doi. 10.1002/qua.560480823

By:

Scolfaro, L. M. R.;
Pintanel, R.;
Fazzio, A.;
Leite, J. R.

Publication type:

Article

Theoretical study of the C- vs. O-Acylation of metal enolates. Frontier molecular orbital analysis including solvent effects.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 713, doi. 10.1002/qua.560480863

By:

Saragoni, Victor G.;
Contreras, Renato R.;
Aizman, Arie J.

Publication type:

Article

Basis set dependence of ab-initio calculated vibration frequencies.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 331, doi. 10.1002/qua.560480834

By:

Flock, Michaela;
Ramek, Michael

Publication type:

Article

New algorithms for calculating 3 n- j symbols.

Published in:

International Journal of Quantum Chemistry, 1993, v. 48, n. S27, p. 13, doi. 10.1002/qua.560480805

By:

Roothaan, Clemens C. J.

Publication type:

Article