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IssueInternational Journal of Quantum Chemistry: Volume 100, Issue 4
Special Issue:Proceedings of the 2003 Fock School on Quantum and Computational Chemistry
309-7082004
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Local equilibrium approach for fermi systems and quantum hydrodynamics
- Pages: 311-323
- First Published: 28 June 2004
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Nonlinear oscillations in the molecular dimer: Asymptotic solutions
- Pages: 324-335
- First Published: 28 June 2004
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Precision calculations of atoms with few valence electrons
- Pages: 336-342
- First Published: 28 June 2004
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New model of the electronic structure of the [Mo6X8(CN)6]6− clusters (XS, Se) based on the study of electron density distribution in the inner part of the Mo6 polyhedron
- Pages: 343-351
- First Published: 25 March 2004
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Wannier functions and chemical bonding in crystals with the perovskite-like structure: SrTiO3, BaTiO3, PbTi3, and LaMnO3
- Pages: 352-359
- First Published: 18 November 2003
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Pyrrole anion addition to carbon disulfide: An ab initio study
- Pages: 360-366
- First Published: 03 June 2004
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Theoretical study of the double bond migration mechanism with participation of hydroxide ion
- Pages: 367-374
- First Published: 03 June 2004
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Intermolecular interaction in C60-based electron donor–acceptor complexes
- Pages: 388-406
- First Published: 24 March 2004
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Investigation of the 1,4-butanediol dehydrogenation over SiO2 using AM1 method
- Pages: 407-411
- First Published: 25 June 2004
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On the importance of dimeric forms of Al and Ga trichlorides in the electrophilic aromatic substitution reactions: An ab initio study
- Pages: 412-418
- First Published: 28 June 2004
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Chelate effect: The importance of reorganization energy
- Pages: 419-425
- First Published: 01 June 2004
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Formation of new types of inhomogeneous spatial structures in the chemical reaction in imperfect systems
- Pages: 426-434
- First Published: 24 March 2004
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Connection between generalized lattice model of multicomponent systems and Ginzburg–Landau theory
- Pages: 435-441
- First Published: 31 March 2004
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Ensembles in classical statistical mechanics and their unification via nonlinear field theory
- Pages: 442-447
- First Published: 24 November 2003
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HF and DFT calculations of MgO surface energy and electrostatic potential using two- and three-periodic models
- Pages: 452-459
- First Published: 28 June 2004
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Nitrite ion formation: Nonempirical simulation in terms of cluster model
- Pages: 460-468
- First Published: 02 July 2004
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Potential energy surfaces of fluorinated benzene radical cations
- Pages: 469-476
- First Published: 23 March 2004
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Photoexcited O3(H2O)n cluster decay: Nonempirical simulation of model systems
- Pages: 477-488
- First Published: 02 July 2004
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Possible molecular structure of promoted Lewis acidity sites in ZnZSM-5
- Pages: 489-494
- First Published: 28 June 2004
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Methods for electronic-structure calculations: Overview from a reduced-density-matrix point of view
- Pages: 495-508
- First Published: 06 July 2004
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Structure and vibrations of the CF3NO molecule in the ground and lowest excited electronic states: A test of ab initio methods
- Pages: 509-518
- First Published: 30 June 2004
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Group theoretical description of two-electron wave functions in systems with subgroups of symmetry
- Pages: 519-527
- First Published: 09 July 2004
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Density functional method based on wavelets for quantum classical systems
- Pages: 539-547
- First Published: 01 July 2004
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Hiral effects of single-wall carbon nanotube fluorination and hydrogenation
- Pages: 548-558
- First Published: 04 June 2004
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Interrelations between the a priori and a posteriori BSSE correction schemes
- Pages: 559-566
- First Published: 21 April 2004
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Ab initio simulation of the short-range order structure of Al ions and substitutional Fe, Cr impurities in S.S. Spinel (MgAl2O4)
- Pages: 567-572
- First Published: 04 June 2004
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Words to a problem of multiplicity of carbenelike systems in the external electric fields
- Pages: 573-580
- First Published: 01 July 2004
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Potential curves of the Be2 molecule in cylinder-like cavities
- Pages: 581-588
- First Published: 01 July 2004
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Deuteron tunneling and phase transition in M3D(AO4)2 antiferroelectrics
- Pages: 589-594
- First Published: 24 November 2003
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Low-frequency intra- and intermolecular vibration modes of H-bonded nucleobases in oligonucleotide double helixes and hydrated nucleotide duplex: Application of the PM3 method
- Pages: 595-609
- First Published: 25 March 2004
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Electronic excited states and stabilities of fullerenes: Isomers of C78 and Mg@C72†
- Pages: 610-616
- First Published: 18 November 2003
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Recoordination of a metal ion in the cavity of an arylazacrown ether: Model study of the conformations and microsolvation of calcium complexes of arylazacrown ethers
- Pages: 617-625
- First Published: 30 June 2004
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2MOLCAS as a development platform for quantum chemistry software
- Pages: 626-635
- First Published: 01 July 2004
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Dynamics of nematic liquid crystals with conformational degrees of freedom
- Pages: 636-644
- First Published: 19 December 2003
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A new universal Web interface to quantum chemistry programs
- Pages: 645-648
- First Published: 02 July 2004
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Separable pseudopotentials: Effective core potential and the embedding potential
- Pages: 649-660
- First Published: 13 August 2004
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Chemical bond modeling with correlation effects included
- Pages: 661-666
- First Published: 21 July 2004
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Deductive molecular mechanics of sp3 nitrogen atom and its application to analysis of a QM/MM interface
- Pages: 667-676
- First Published: 27 July 2004
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Simple model of H+ and H(1s) collision: Application to charge transfer
- Pages: 677-680
- First Published: 30 June 2004
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TUNCUR: Sequential codes for semiempirical quantum chemical calculations of tunneling current
- Pages: 695-708
- First Published: 03 June 2004
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