How many-body perturbation theory (MBPT) has changed quantum chemistry.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3858, doi. 10.1002/qua.22384
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- Article
Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 15
Results: 38
1
2
Photoemission into water adsorbed on metals: Probing dissociative electron transfer using theory.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3541, doi. 10.1002/qua.22345
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- Article
3
Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F<sub>2</sub> and singlet O<sub>2</sub>.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3641, doi. 10.1002/qua.22407
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- Article
4
Theoretical study of photochromic compounds, part 2: Thermal mechanism for byproduct formation and fatigue resistance of diarylethenes used as data storage materials.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3711, doi. 10.1002/qua.22358
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- Article
5
CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3767, doi. 10.1002/qua.22372
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- Article
6
Convergence radii of the polarization expansion of intermolecular potentials.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3844, doi. 10.1002/qua.22411
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- Article
7
The relation between magnetization and internal energy for ferromagnets Fe, Ni, and electron-doped In<sub>2</sub>O<sub>3</sub>:Cr, antiferromagnetically ordered Zn Cu<sub>3</sub>(OH)<sub>6</sub> Cl<sub>2</sub>, and the layered material κ-(BEDT-TTF)<sub>2</sub> Cu[N(CN)<sub>2</sub>]Cl
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3819, doi. 10.1002/qua.22265
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- Article
8
Planck–Benzinger thermal work function: Monoclonal antibody–DNA duplex binding interactions.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3827, doi. 10.1002/qua.22281
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- Article
9
An ab initio simulation of the UV/visible spectra of N-benzylideneaniline dyes.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3506, doi. 10.1002/qua.22303
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- Article
10
HTSC cuprate phase diagram using a modified Boson–Fermion–Gossamer model describing competing orders, a quantum critical point and possible resonance complex.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3516, doi. 10.1002/qua.22305
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- Article
11
The evaluation of spin-density matrices within the graphically contracted function method.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3552, doi. 10.1002/qua.22320
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- Article
12
DFT investigation of MoS<sub>2</sub> nanoclusters used as desulfurization catalysts.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3570, doi. 10.1002/qua.22328
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- Article
13
Electronic transport of silicon nanowires with surface defects.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3705, doi. 10.1002/qua.22342
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- Article
14
Correlations between quantum chemical indices and the pK<sub>a</sub>s of a diverse set of organic phenols.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3679, doi. 10.1002/qua.22343
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- Article
15
Theoretical study on the effects of oxygen doping on the lithium ion conductive perovskite-type manganese fluoride of K<sub>x</sub>Ba<sub>(1-x)/2</sub>MnF<sub>3</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3659, doi. 10.1002/qua.22344
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- Article
16
Estimation of effective exchange integral value of polyradical systems based on the band calculation.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3632, doi. 10.1002/qua.22375
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- Article
17
Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms of hydroxylations with iron-oxo species and P450 are revisited.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3723, doi. 10.1002/qua.22348
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- Article
18
A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3533, doi. 10.1002/qua.22350
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- Article
19
Theoretical zero-temperature isotherm and structural phase stability of thorium dioxide.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3564, doi. 10.1002/qua.22376
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- Article
20
Strong correlation effects in the electron binding energies of phthalocyanine.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3619, doi. 10.1002/qua.22360
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- Article
21
Theoretical studies on ionization potential of aluminum clusters.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3602, doi. 10.1002/qua.22361
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- Article
22
Extended Hartree–Fock theory of chemical reactions. IX. Diradical and perepoxide mechanisms for oxygenations of ethylene with molecular oxygen and iron-oxo species are revisited.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3745, doi. 10.1002/qua.22388
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- Article
23
Symmetry breaking in cationic polymethine dyes, part 1: Ground state potential energy surfaces and solvent effects on electronic spectra of streptocyanines.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3592, doi. 10.1002/qua.22403
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- Publication type:
- Article
24
Ab initio and DFT study of <sup>31</sup>P-NMR chemical shifts of sphingomyelin and dihydrosphingomyelin lipid molecule.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3685, doi. 10.1002/qua.22404
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- Article
25
A partial nudged elastic band implementation for use with large or explicitly solvated systems.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3781, doi. 10.1002/qua.22405
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- Article
26
Electrostatically driven complexes of SiF<sub>4</sub> with amines.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3773, doi. 10.1002/qua.22385
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- Article
27
Correlation analysis of the interconversion and nitrogen loss reactions of aryl pentazenes and pentazoles derived from aryl diazonium and azide ions.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3613, doi. 10.1002/qua.22408
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- Article
28
Adaptively biased molecular dynamics: An umbrella sampling method with a time-dependent potential.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3666, doi. 10.1002/qua.22413
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29
Electronic structure of the Li2 [X <sup>1</sup>Σ<STACK><sub>g</sub><sup>+</sup></STACK>] Li [<sup>2</sup>p] excited <sup>2</sup>A″ surface.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3626, doi. 10.1002/qua.22414
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- Article
30
Computing vibrational properties in hydrogen-bonded systems using quantum wavepacket ab initio molecular dynamics.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3798, doi. 10.1002/qua.22417
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- Article
31
Few-parameter exponentially correlated wavefunctions for the ground state of lithium.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3791, doi. 10.1002/qua.22425
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- Article
32
Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3649, doi. 10.1002/qua.22429
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- Article
33
Density functional study of roles of porphyrin ring in electronic structures of heme.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3583, doi. 10.1002/qua.22431
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- Article
34
Remembering Bill Adams.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3841, doi. 10.1002/qua.22432
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35
Bill Adams Memorial Session.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3840, doi. 10.1002/qua.22434
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36
Optical properties of the Si(111):H surface with adsorbed Ag clusters.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3694, doi. 10.1002/qua.22436
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37
Introduction.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3505, doi. 10.1002/qua.22437
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- Publication type:
- Article
38
Resonating coupled-cluster CI approach to ion-radical systems: Comparison with the unrestricted coupled-cluster approach.
- Published in:
- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3811, doi. 10.1002/qua.22441
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- Publication type:
- Article