Works matching IS 1432881X AND DT 2003 AND VI 110 AND IP 3
Results: 17
Cesium and barium as honorary d elements: CsN<sub>7</sub>Ba as an example.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 205, doi. 10.1007/s00214-003-0485-8
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Perturbation energy expansions based on two-component relativistic Hamiltonians.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 144, doi. 10.1007/s00214-003-0465-z
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Björn’s top ten.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 115, doi. 10.1007/s00214-003-0506-7
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The ground state of TiC revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 153, doi. 10.1007/s00214-003-0463-1
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Theoretical characterization of the absorption spectra of phenanthrene and its radical cation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 224, doi. 10.1007/s00214-003-0470-2
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Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 156, doi. 10.1007/s00214-003-0469-8
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Nonlinear electric response of polyampholytes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 126, doi. 10.1007/s00214-003-0466-y
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Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H<sub>2</sub> and HF.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 185, doi. 10.1007/s00214-003-0473-z
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Modeling water exchange on monomeric and dimeric Mn centers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 130, doi. 10.1007/s00214-003-0474-y
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The migratory insertion of carbon monoxide and methyl isocyanide into zirconium–carbon and titanium–carbon bonds anchored to a calix[4]arene moiety: a dynamical density functional study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 196, doi. 10.1007/s00214-003-0472-0
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Bond length alternation in ground and HOMO→LUMO excited states in polyenes. Dynamic Stokes shift?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 165, doi. 10.1007/s00214-003-0475-x
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The performance of density functional theory for LnF (Ln=Nd, Eu, Gd, Yb) and YbH.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 118, doi. 10.1007/s00214-003-0464-0
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Vibrational linestrengths for the ground and first excited electronic states of HeH<sub>2</sub><sup>+</sup>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 170, doi. 10.1007/s00214-003-0468-9
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Calculation of accurate binding energies for the transition-metal carbonyls Ni(CO)<sub>4</sub>, Fe(CO)<sub>5</sub> and Cr(CO)<sub>6</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 211, doi. 10.1007/s00214-003-0479-6
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On the influence of the basis set superposition error on calculated vibrational frequencies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 190, doi. 10.1007/s00214-003-0471-1
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The electronic spectrum of VCr.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 218, doi. 10.1007/s00214-003-0467-x
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Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 3, p. 176, doi. 10.1007/s00214-003-0478-7
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