A Density Functional Theory Study on the Effect of Zero-Point Energy Corrections on the Methanation Profile on Fe(100)

Ashriti Govender; Daniel Curulla Ferré; J. W. Hans Niemantsverdriet

doi:10.1002/cphc.201100733

A Density Functional Theory Study on the Effect of Zero-Point Energy Corrections on the Methanation Profile on Fe(100)

ChemPhysChem ◽

10.1002/cphc.201100733 ◽

2012 ◽

Vol 13 (6) ◽

pp. 1591-1596 ◽

Cited By ~ 32

Author(s):

Ashriti Govender ◽

Daniel Curulla Ferré ◽

J. W. Hans Niemantsverdriet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Zero Point ◽

Density Functional Theory Study ◽

Zero Point Energy ◽

Functional Theory ◽

Point Energy

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Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory

Physical Review A ◽

10.1103/physreva.99.052504 ◽

2019 ◽

Vol 99 (5) ◽

Cited By ~ 3

Author(s):

Juri Grossi ◽

Michael Seidl ◽

Paola Gori-Giorgi ◽

Klaas J. H. Giesbertz

Keyword(s):

Density Functional Theory ◽

Strong Interaction ◽

Density Functional ◽

Zero Point ◽

Energy Functional ◽

Functional Derivative ◽

Zero Point Energy ◽

Functional Theory ◽

Point Energy

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Equations of state for energetic materials from density functional theory with van der Waals, thermal, and zero-point energy corrections

Applied Physics Letters ◽

10.1063/1.3526754 ◽

2010 ◽

Vol 97 (25) ◽

pp. 251908 ◽

Cited By ~ 48

Author(s):

A. C. Landerville ◽

M. W. Conroy ◽

M. M. Budzevich ◽

Y. Lin ◽

C. T. White ◽

...

Keyword(s):

Density Functional Theory ◽

Energetic Materials ◽

Density Functional ◽

Equations Of State ◽

Van Der Waals ◽

Zero Point ◽

Zero Point Energy ◽

Functional Theory ◽

Point Energy

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Importance of zero-point energy for crystalline ice phases: A comparison of force fields and density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5097021 ◽

2019 ◽

Vol 150 (23) ◽

pp. 234504 ◽

Cited By ~ 3

Author(s):

Soroush Rasti ◽

Jörg Meyer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Force Fields ◽

Zero Point ◽

Zero Point Energy ◽

Functional Theory ◽

Point Energy

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Density Functional Theory Calculations of the Lowest Energy Quintet and Triplet States of Model Hemes: Role of Functional, Basis Set, and Zero-Point Energy Corrections

The Journal of Physical Chemistry A ◽

10.1021/jp076979t ◽

2008 ◽

Vol 112 (16) ◽

pp. 3700-3711 ◽

Cited By ~ 19

Author(s):

Daria Khvostichenko ◽

Andrew Choi ◽

Roman Boulatov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Zero Point ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Triplet States ◽

Zero Point Energy ◽

Functional Theory ◽

Point Energy

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

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