Frontier example in experimental charge density research: Experimental electrostatics of proteins.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 624, doi. 10.1002/qua.20317
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- Article
Works matching IS 00207608 AND DT 2005 AND VI 101 AND IP 5
Results: 17
1
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DFT calculations of light‐induced excited states and comparison with time‐resolved crystallographic results.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 611, doi. 10.1002/qua.20316
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- Article
3
Van der Waals density functional theory with applications.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 599, doi. 10.1002/qua.20315
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- Article
4
Soft cohesive forces.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 579, doi. 10.1002/qua.20314
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- Article
5
A gauge‐origin independent expression for the Verdet constant within the time‐dependent density functional theory.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 572, doi. 10.1002/qua.20313
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- Article
6
Electron transport with dissipation: A quantum kinetic approach.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 564, doi. 10.1002/qua.20312
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- Article
7
A density functional method for the calculation of the zero‐voltage conductance of molecular electronic devices.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 557, doi. 10.1002/qua.20311
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- Article
8
Electric field gradients in cuprates: Does LDA+U give the correct charge distribution?
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 550, doi. 10.1002/qua.20310
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- Article
9
The basis set effect on the results of the minimization of the total energy bifunctional E[ρA,ρB].
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 543, doi. 10.1002/qua.20309
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- Article
10
DFT study of polarizabilities and dipole moments of water clusters.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 535, doi. 10.1002/qua.20308
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- Article
11
Perturbative perspectives on the chemical reaction prediction problem.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 520, doi. 10.1002/qua.20307
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- Article
12
Variational energy functionals of the Green function tested on molecules.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 512, doi. 10.1002/qua.20306
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- Article
13
Energies of organic molecules and atoms in density functional theory.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 506, doi. 10.1002/qua.20305
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- Article
14
Next generation of ab initio energy density functionals: Thoughts and facts from solvable models.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 494, doi. 10.1002/qua.20304
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- Article
15
Hohenberg–Kohn theory including spin magnetism and magnetic fieldsThis article has been previously published in Vol. 100, No. 1, 2004 (http://www3.interscience.wiley.com/cgi‐bin/abstract/109561240/ABSTRACT).
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 20, doi. 10.1002/qua.20303
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16
List of participants.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 472, doi. 10.1002/qua.20302
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- Article
17
Preface: X International Conference on the Applications of Density Functional Theory in Chemistry and Physics 7–12 September 2003, Brussels, Belgium.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 469, doi. 10.1002/qua.20301
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- Article