DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters (Q36786982)

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scientific article published on 24 August 2015

Language	Label	Description	Also known as
English	DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters	scientific article published on 24 August 2015

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

16 August 2017

DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters (English)

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Europe PubMed Central

PMC publication ID

16 August 2017

6

object named as

Marcus Elstner

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16 August 2017

7

object named as

Qiang Cui

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16 August 2017

Anders S Christensen

4

object named as

Anders S Christensen

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Europe PubMed Central

PMC publication ID

16 August 2017

author name string

Michael Gaus

1

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Europe PubMed Central

PMC publication ID

16 August 2017

Haiyun Jin

2

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Europe PubMed Central

PMC publication ID

16 August 2017

Darren Demapan

3

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Europe PubMed Central

PMC publication ID

16 August 2017

Puja Goyal

5

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16 August 2017

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publication date

24 August 2015

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16 August 2017

Journal of Chemical Theory and Computation

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16 August 2017

11

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PMC publication ID

16 August 2017

9

1 reference

Europe PubMed Central

PMC publication ID

16 August 2017

4205-4219

1 reference

Europe PubMed Central

PMC publication ID

16 August 2017

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

1 reference

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Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

1 reference

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Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

1 reference

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Parametrization and Benchmark of DFTB3 for Organic Molecules

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Identifiers

10.1021/ACS.JCTC.5B00600

1 reference

Europe PubMed Central

PMC publication ID

16 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

16 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

16 August 2017

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