Works matching IS 00207608 AND DT 2002 AND VI 90 AND IP 3

Results: 29

Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1240, doi. 10.1002/qua.10323

By:

Jansík, Branislav;
Kellö, Vladimír;
Urban, Miroslav

Publication type:

Article

Relations between Pariser-Parr-Pople and Heisenberg models.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1091, doi. 10.1002/qua.10260

By:

Karwowski, Jacek;
Flocke, Norbert

Publication type:

Article

Józef Stanislaw ('Staszek') Kwiatkowski, (1936 to 2000).

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 991, doi. 10.1002/qua.10231

By:

Szudy, Józef

Publication type:

Article

Normal mode analysis of the vibrational spectrum of tropolone-A molecule with seven-membered ring.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1163, doi. 10.1002/qua.10327

By:

Rostkowska, Hanna;
Lapinski, Leszek;
Nowak, Maciej J.;
Adamowicz, Ludwik

Publication type:

Article

Bosons and fermions in a one-dimensional harmonic oscillator potential.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1249, doi. 10.1002/qua.10224

By:

Wybourne, Brian G.

Publication type:

Article

1,5-hydrogen shifts in methyl-1,3-cycloheptadienes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1064, doi. 10.1002/qua.10257

By:

Hess, B. Andes

Publication type:

Article

Matrix isolation and DFT studies of nitrous acid complexes with nitrogen dioxide.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1140, doi. 10.1002/qua.10228

By:

Olbert‐Majkut, Adriana;
Mielke, Zofia;
Wieczorek, Robert;
Latajka, Zdzisław

Publication type:

Article

Two-center exchange interactions in rare earth doped materials.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1206, doi. 10.1002/qua.10230

By:

Smentek, Lidia

Publication type:

Article

Ab initio calculations and modeling of three-body forces in Ar.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1215, doi. 10.1002/qua.10326

By:

Burcl, Rudolf;
Szczȩśniak, M. M.;
Kłos, Jacek;
Chałasiński, Grzegorz;
Cybulski, Sławomir M.

Publication type:

Article

Improved model core potentials: Application to the thermochemistry of organoxenon complexes.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1099, doi. 10.1002/qua.10256

By:

Lovallo, Christopher C.;
Klobukowski, Mariusz

Publication type:

Article

Comparison of lithium and hydrogen bonds in (X···Li···X).

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1108, doi. 10.1002/qua.10227

By:

Berski, Sławomir;
Latajka, Zdzisław

Publication type:

Article

Józef Stanislaw Kwiatkowski, photo.

Published in:: International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 987, doi. 10.1002/qua.10424
Publication type:: Article

Density functional study on geometry and electronic structure of nitrile hydratase active site model.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1174, doi. 10.1002/qua.10332

By:

Nowak, W.;
Ohtsuka, Y.;
Hasegawa, J.;
Nakatsuji, H.

Publication type:

Article

Four- and 8-reference state-specific Brillouin-Wigner coupled-cluster method: Study of the singlet oxygen.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1031, doi. 10.1002/qua.10325

By:

Pittner, Jiří;
Čársky, Petr;
Hubač, Ivan

Publication type:

Article

Potential energy surface and ro-vibrational energies of Ne.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1232, doi. 10.1002/qua.10329

By:

Šindelka, Milan;
Špirko, Vladimír;
Urban, Jan;
Mach, Pavel;
Leszczynski, Jerzy

Publication type:

Article

cis-Diamminedichloropalladium and its interaction with guanine and guanine-cytosine base pair.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1121, doi. 10.1002/qua.10255

By:

Hill, Glake A.;
Forde, Gareth;
Gorb, Leonid;
Leszczynski, Jerzy

Publication type:

Article

Sulfur-containing mesoionic compounds: Theoretical study on structure and properties.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1055, doi. 10.1002/qua.10226

By:

Fabian, Jürgen;
Hess, B. Andes

Publication type:

Article

DFT calculations and parameterization of the approximate valence bond method to describe the phosphoryl transfer reaction in a model system.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1129, doi. 10.1002/qua.10259

By:

Ginalski, Krzysztof;
Grochowski, Pawel;
Lesyng, Bogdan;
Shugar, David

Publication type:

Article

Artificial molecules.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1075, doi. 10.1002/qua.10331

By:

Jaskólski, W.;
Bryant, G. W.;
Planelles, J.;
Zieliński, M.

Publication type:

Article

Józef Stanisław Kwiatkowski: List of publications.

Published in:: International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1253, doi. 10.1002/qua.10371
Publication type:: Article

N-H· · ·F improper blue-shifting H-bond.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1071, doi. 10.1002/qua.10313

By:

Hobza, Pavel

Publication type:

Article

Theoretical study of the hydrogen chloride trihydrate.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1151, doi. 10.1002/qua.10324

By:

Struniewicz, Cezary;
Milet, Anne;
Sadlej, Joanna;
Moszynski, Robert

Publication type:

Article

Quantum mechanical and experimental infrared and Raman studies of 1-methyluracil and its hydrogen-bonded dimer.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 995, doi. 10.1002/qua.10261

By:

Person, Willis B.;
Szczepaniak, Krystyna;
Kwiatkowski, Jozef S.

Publication type:

Article

Ab initio calculations and modeling of three-dimensional adiabatic and diabatic potential energy surfaces of F(.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1038, doi. 10.1002/qua.10328

By:

Kłos, Jacek;
Chałasiński, Grzegorz;
Szczȩśniak, M. M.

Publication type:

Article

Ab initio calculations of the NMR properties of the NH.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1083, doi. 10.1002/qua.10225

By:

Janowski, Tomasz;
Jaszuński, Michał

Publication type:

Article

Energies and widths of the resonance states of the He.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1188, doi. 10.1002/qua.10258

By:

Orlikowski, Tadeusz

Publication type:

Article

Ab initio study of bending modes in water cage clusters, (H.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1191, doi. 10.1002/qua.10229

By:

Sadlej, Joanna

Publication type:

Article

Conformations of the S.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1049, doi. 10.1002/qua.10330

By:

Cioslowski, Jerzy;
Szarecka, Agnieszka;
Moncrieff, David

Publication type:

Article

Fast convergent approach for computing atomic resonances.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 3, p. 1021, doi. 10.1002/qua.10312

By:

Bednarz, Eugeniusz;
Bylicki, Mirosław

Publication type:

Article