Density-Functional Theory Calculations of Aqueous Redox Potentials of Fourth-Period Transition Metals

The Journal of Physical Chemistry A ◽

10.1021/jp0362741 ◽

2003 ◽

Vol 107 (46) ◽

pp. 9997-10003 ◽

Author(s):

Merle Uudsemaa ◽

Toomas Tamm

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Redox Potentials ◽

Functional Theory ◽

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Polarization-dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part III. 5d Transition Metals

Journal of the Physical Society of Japan ◽

10.7566/jpsj.91.024801 ◽

2022 ◽

Vol 91 (2) ◽

Author(s):

Shigenori Ueda ◽

Ikutaro Hamada

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Valence Band ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Photoemission Spectroscopy ◽

Functional Theory

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Density Functional Theory Calculations of Redox Potentials of Neptunium Complexes in Ionic Liquid

Journal of The Electrochemical Society ◽

10.1149/1945-7111/abb6c9 ◽

2020 ◽

Vol 167 (13) ◽

pp. 136503

Author(s):

Zhaomin Wang ◽

Liuming Yan ◽

Baohua Yue ◽

Tao Jiang ◽

Shuming Peng ◽

...

Keyword(s):

Density Functional Theory ◽

Ionic Liquid ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Redox Potentials ◽

Functional Theory

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Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/22/34/345501 ◽

2010 ◽

Vol 22 (34) ◽

pp. 345501 ◽

Author(s):

Prithwish Kumar Nandi ◽

M C Valsakumar ◽

Sharat Chandra ◽

H K Sahu ◽

C S Sundar

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Formation Energy ◽

Density Functional Theory Calculations ◽

Vacancy Formation Energy ◽

Vacancy Formation ◽

Functional Theory ◽

Surface Error ◽

Error Corrections

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Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

Journal of the Physical Society of Japan ◽

10.7566/jpsj.86.124706 ◽

2017 ◽

Vol 86 (12) ◽

pp. 124706 ◽

Author(s):

Shigenori Ueda ◽

Ikutaro Hamada

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Valence Band ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Photoemission Spectroscopy ◽

Functional Theory

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Density functional theory calculations of generalized stacking fault energy surfaces for eight face-centered cubic transition metals

Journal of Applied Physics ◽

10.1063/1.5115282 ◽

2019 ◽

Vol 126 (10) ◽

pp. 105112 ◽

Author(s):

Yanqing Su ◽

Shuozhi Xu ◽

Irene J. Beyerlein

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Face Centered Cubic ◽

Functional Theory ◽

Face Centered ◽

Generalized Stacking Fault ◽

Energy Surfaces ◽

Generalized Stacking Fault Energy

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Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part II. 4d Transition Metals

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.034706 ◽

2021 ◽

Vol 90 (3) ◽

pp. 034706

Author(s):

Shigenori Ueda ◽

Ikutaro Hamada

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Valence Band ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Photoemission Spectroscopy ◽

Functional Theory

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Density Functional Theory Calculations of the Redox Potentials of Actinide(VI)/Actinide(V) Couple in Water

The Journal of Physical Chemistry A ◽

10.1021/jp401875f ◽

2013 ◽

Vol 117 (21) ◽

pp. 4500-4505 ◽

Author(s):

Helen M. Steele ◽

Dominique Guillaumont ◽

Philippe Moisy

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Redox Potentials ◽

Functional Theory

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Effect of surface site on the spin state of first-row transition metals adsorbed on MgO: Embedded cluster model and hybrid density functional theory calculations

Physical Review B ◽

10.1103/physrevb.78.075426 ◽

2008 ◽

Vol 78 (7) ◽

Author(s):

Elizabeth Florez ◽

Fanor Mondragón ◽

Patricio Fuentealba ◽

Francesc Illas

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Cluster Model ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Surface Site ◽

Functional Theory ◽

Hybrid Density Functional ◽

Effect Of Surface

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A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations

10.3390/ecsoc-17-e005 ◽

2013 ◽

Author(s):

Ines Mancini ◽

Andrea Defant ◽

Costantino Tomasi

Keyword(s):

Density Functional Theory ◽

Metal Complexes ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20061525 ◽

2006 ◽

Vol 71 (11-12) ◽

pp. 1525-1531 ◽

Author(s):

Wojciech Grochala

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Transition Element ◽

Density Functional Theory Calculations ◽

Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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