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The density matrix renormalization group for ab initio quantum chemistry
The density matrix renormalization group for ab initio quantum chemistry
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The density matrix renormalization group for ab initio quantum chemistry

Wouters, Sebastian ; Van Neck, Dimitri

The European physical journal. D, Atomic, molecular, and optical physics, 2014-09, Vol.68 (9), Article 272 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Walker, Martin ; Harvey, Andrew J. A ; Sen, Ananya ; Dessent, Caroline E. H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12590-12600 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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MXene: A New Family of Promising Hydrogen Storage Medium
MXene: A New Family of Promising Hydrogen Storage Medium
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MXene: A New Family of Promising Hydrogen Storage Medium

Hu, Qianku ; Sun, Dandan ; Wu, Qinghua ; Wang, Haiyan ; Wang, Libo ; Liu, Baozhong ; Zhou, Aiguo ; He, Julong

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14253-14260 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
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Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

Lu, Tian ; Chen, Feiwu

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3100-3108 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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Theory and applications of atomic and ionic polarizabilities
Theory and applications of atomic and ionic polarizabilities
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Theory and applications of atomic and ionic polarizabilities

Mitroy, J ; Safronova, M S ; Clark, Charles W

Journal of physics. B, Atomic, molecular, and optical physics, 2010-10, Vol.43 (20), p.202001 [Periódico revisado por pares]

Bristol: IOP Publishing

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6
Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs
Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs
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Brightly Blue and Green Emitting Cu(I) Dimers for Singlet Harvesting in OLEDs

Leitl, Markus J ; Küchle, Fritz-Robert ; Mayer, Hermann A ; Wesemann, Lars ; Yersin, Hartmut

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (46), p.11823-11836 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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Progress and Challenges in the Calculation of Electronic Excited States
Progress and Challenges in the Calculation of Electronic Excited States
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Progress and Challenges in the Calculation of Electronic Excited States

González, Leticia ; Escudero, Daniel ; Serrano-Andrés, Luis

Chemphyschem, 2012-01, Vol.13 (1), p.28-51 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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8
2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation
2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation
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2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation

Jagiello, Jacek ; Olivier, James P.

Carbon (New York), 2013-04, Vol.55, p.70-80 [Periódico revisado por pares]

Kidlington: Elsevier Ltd

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9
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

Goerigk, Lars ; Kruse, Holger ; Grimme, Stefan

Chemphyschem, 2011-12, Vol.12 (17), p.3421-3433 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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10
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy

WEIGEND, Florian ; AHLRICHS, Reinhart

Physical chemistry chemical physics : PCCP, 2005-09, Vol.7 (18), p.3297-3305 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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