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Literature DB >> 10010346

Density-functional energies and forces with Gaussian-broadened fractional occupations.

Abstract

Year: 1994 PMID： 10010346 DOI： 10.1103/physrevb.49.13975

Source DB: PubMed Journal: Phys Rev B Condens Matter ISSN： 0163-1829

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Cited

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6 in total

1. Water Enables Efficient CO₂ Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework.

Authors: Rebecca L Siegelman; Phillip J Milner; Alexander C Forse; Jung-Hoon Lee; Kristen A Colwell; Jeffrey B Neaton; Jeffrey A Reimer; Simon C Weston; Jeffrey R Long
Journal: J Am Chem Soc Date: 2019-08-08 Impact factor: 15.419

2. Cooperative carbon capture and steam regeneration with tetraamine-appended metal-organic frameworks.

Authors: Eugene J Kim; Rebecca L Siegelman; Henry Z H Jiang; Alexander C Forse; Jung-Hoon Lee; Jeffrey D Martell; Phillip J Milner; Joseph M Falkowski; Jeffrey B Neaton; Jeffrey A Reimer; Simon C Weston; Jeffrey R Long
Journal: Science Date: 2020-07-24 Impact factor: 47.728

3. First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface.

Authors: Shou Chun Feng; Hong Yan Ma; Peng Peng Hao
Journal: J Mol Model Date: 2020-04-01 Impact factor: 1.810

4. Surface reconstructions and related local properties of a BiFeO₃ thin film.

Authors: L Jin; P X Xu; Y Zeng; L Lu; J Barthel; T Schulthess; R E Dunin-Borkowski; H Wang; C L Jia
Journal: Sci Rep Date: 2017-01-19 Impact factor: 4.379

5. Elucidating CO₂ Chemisorption in Diamine-Appended Metal-Organic Frameworks.

Authors: Alexander C Forse; Phillip J Milner; Jung-Hoon Lee; Halle N Redfearn; Julia Oktawiec; Rebecca L Siegelman; Jeffrey D Martell; Bhavish Dinakar; Leo B Zasada; Miguel I Gonzalez; Jeffrey B Neaton; Jeffrey R Long; Jeffrey A Reimer
Journal: J Am Chem Soc Date: 2018-12-13 Impact factor: 15.419

6. Enhancement of CO₂ binding and mechanical properties upon diamine functionalization of M₂(dobpdc) metal-organic frameworks.

Authors: Jung-Hoon Lee; Rebecca L Siegelman; Lorenzo Maserati; Tonatiuh Rangel; Brett A Helms; Jeffrey R Long; Jeffrey B Neaton
Journal: Chem Sci Date: 2018-05-23 Impact factor: 9.825

6 in total

Density-functional energies and forces with Gaussian-broadened fractional occupations.

1. Water Enables Efficient CO2 Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework.

2. Cooperative carbon capture and steam regeneration with tetraamine-appended metal-organic frameworks.

3. First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface.

4. Surface reconstructions and related local properties of a BiFeO3 thin film.

5. Elucidating CO2 Chemisorption in Diamine-Appended Metal-Organic Frameworks.

6. Enhancement of CO2 binding and mechanical properties upon diamine functionalization of M2(dobpdc) metal-organic frameworks.

1. Water Enables Efficient CO₂ Capture from Natural Gas Flue Emissions in an Oxidation-Resistant Diamine-Appended Metal-Organic Framework.

4. Surface reconstructions and related local properties of a BiFeO₃ thin film.

5. Elucidating CO₂ Chemisorption in Diamine-Appended Metal-Organic Frameworks.

6. Enhancement of CO₂ binding and mechanical properties upon diamine functionalization of M₂(dobpdc) metal-organic frameworks.