Works matching IS 1432881X AND DT 2007 AND VI 118 AND IP 3
Results: 33
Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 693, doi. 10.1007/s00214-007-0347-x
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- Article
The contracted Schrödinger equation methodology: study of the third-order correlation effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 503, doi. 10.1007/s00214-007-0337-z
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- Article
On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 733, doi. 10.1007/s00214-007-0345-z
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- Article
Dedication.
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- 2007
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- Publication type:
- Editorial
Influence of electronic correlation in monoelectronic density in p-space.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 723, doi. 10.1007/s00214-007-0354-y
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- Article
Transition metal impurities in wide gap materials: are the electronic properties well described through the ligand field theory?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 665, doi. 10.1007/s00214-007-0355-x
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- Article
Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 533, doi. 10.1007/s00214-007-0340-4
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- Article
Theoretical investigation of excited states of molecules. An application on the nitrogen molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 637, doi. 10.1007/s00214-007-0356-9
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- Article
Harmonic oscillators in relativistic quantum mechanics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 519, doi. 10.1007/s00214-007-0362-y
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- Publication type:
- Article
Order- N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 541, doi. 10.1007/s00214-007-0338-y
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- Article
Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 649, doi. 10.1007/s00214-007-0346-y
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- Publication type:
- Article
Atomic many-body effects in the 4f XPS of the U<sup>5+</sup> and U<sup>4+</sup> cations: part II: consequences of orbital relaxation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 495, doi. 10.1007/s00214-007-0364-9
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- Publication type:
- Article
Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 589, doi. 10.1007/s00214-007-0342-2
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- Publication type:
- Article
Relativistic calculations on the ground and excited states of AgH and AuH in cylindrical harmonic confinement.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 607, doi. 10.1007/s00214-007-0349-8
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- Publication type:
- Article
A re-statement of the Hohenberg–Kohn theorem and its extension to finite subspaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 557, doi. 10.1007/s00214-007-0367-6
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- Publication type:
- Article
Additive intermolecular potentials from ab initio calculations: trends in Rg<sub>2</sub>–dihalogen van der Waals trimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 511, doi. 10.1007/s00214-007-0368-5
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- Publication type:
- Article
Application of the Colle–Salvetti model to the uniform electron gas.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 631, doi. 10.1007/s00214-007-0365-8
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- Publication type:
- Article
Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 453, doi. 10.1007/s00214-007-0336-0
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- Article
Chemical forces in terms of the electron density.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 709, doi. 10.1007/s00214-007-0350-2
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- Article
Homage.
- Published in:
- 2007
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- Publication type:
- Obituary
Solutions to the Quantum QSPR problem in molecular spaces.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 673, doi. 10.1007/s00214-007-0352-0
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- Publication type:
- Article
Charge-charge and cation- π interactions in ligand binding to G protein-coupled receptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 579, doi. 10.1007/s00214-007-0341-3
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- Article
The separation of electronic and nuclear motion in the diatomic molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 563, doi. 10.1007/s00214-007-0357-8
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- Publication type:
- Article
4 p <sup>2</sup> resonances in photoionization from 4 s4 p levels in neutral zinc.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 623, doi. 10.1007/s00214-007-0348-9
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- Publication type:
- Article
Average inner and outer radii in singly-excited 1 snl states of the He atom.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 643, doi. 10.1007/s00214-007-0351-1
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- Publication type:
- Article
Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 573, doi. 10.1007/s00214-007-0343-1
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- Publication type:
- Article
Vertical excitation energies to valence states of DMS and DMSO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 527, doi. 10.1007/s00214-007-0339-x
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- Publication type:
- Article
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 473, doi. 10.1007/s00214-007-0335-1
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- Publication type:
- Article
Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 597, doi. 10.1007/s00214-007-0353-z
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- Publication type:
- Article
Externally steered relaxation of tight polyethylene tangles with different initial knot topologies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 549, doi. 10.1007/s00214-007-0344-0
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- Publication type:
- Article
He photoionization: β <sub> N </sub> and σ <sub> N </sub> below N = 5 and 6 thresholds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 485, doi. 10.1007/s00214-007-0369-4
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- Publication type:
- Article
Multiresolution potential energy surfaces for vibrational state calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 681, doi. 10.1007/s00214-007-0363-x
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- Publication type:
- Article
Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
- Published in:
- 2007
- By:
- Publication type:
- Correction Notice