Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c11203 ◽

2021 ◽

Vol 125 (7) ◽

pp. 4267-4276

Author(s):

William Lafargue-Dit-Hauret ◽

Camille Latouche ◽

Stéphane Jobic

Keyword(s):

Transition Metals ◽

Ab Initio ◽

Host Lattice ◽

Redox Potentials ◽

Ab Initio Prediction

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Redox Potentials from Ab Initio Molecular Dynamics and Explicit Entropy Calculations: Application to Transition Metals in Aqueous Solution

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00314 ◽

2017 ◽

Vol 13 (8) ◽

pp. 3432-3441 ◽

Author(s):

Miguel A. Caro ◽

Olga Lopez-Acevedo ◽

Tomi Laurila

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Transition Metals ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Redox Potentials

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Ab Initio Prediction of Crystal Structures

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767300021188 ◽

2000 ◽

Vol 56 (s1) ◽

pp. s3-s3 ◽

Author(s):

B. P. van Eijck

Keyword(s):

Ab Initio ◽

Crystal Structures ◽

Ab Initio Prediction

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Structure-Based Ab Initio Prediction of Transcription Factor–Binding Sites

Methods in Molecular Biology - Computational Systems Biology ◽

10.1007/978-1-59745-243-4_2 ◽

2009 ◽

pp. 23-41 ◽

Author(s):

L. Angela Liu ◽

Joel S. Bader

Keyword(s):

Transcription Factor ◽

Ab Initio ◽

Binding Sites ◽

Transcription Factor Binding Sites ◽

Transcription Factor Binding ◽

Factor Binding ◽

Ab Initio Prediction

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Ab initio prediction of gas phase molecular structure of 1-chlorsilatrane

10.1063/1.47696 ◽

1995 ◽

Author(s):

Gábor I. Csonka ◽

Pál Hencsei

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Prediction

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Ab-initio calculations of the initial- and final-state effects on the surface core-level shift of transition metals

Surface Science Letters ◽

10.1016/0167-2584(93)90536-r ◽

1993 ◽

Vol 287-288 ◽

pp. A418

Author(s):

M. Methfessel ◽

D. Hennig ◽

M. Scheffler

Keyword(s):

Transition Metals ◽

Ab Initio Calculations ◽

Ab Initio ◽

Level Shift ◽

Final State ◽

Core Level Shift

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Ab initio and empirical approaches to the thermodynamics of transition metals, with an application to tungsten

Physica B Condensed Matter ◽

10.1016/s0921-4526(89)80050-x ◽

1989 ◽

Vol 159 (1) ◽

pp. 39-42

Author(s):

Göran Grimvall

Keyword(s):

Transition Metals ◽

Ab Initio ◽

Empirical Approaches

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Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride

Chemical Physics ◽

10.1016/j.chemphys.2005.09.042 ◽

2006 ◽

Vol 324 (1) ◽

pp. 96-110 ◽

Author(s):

Ekaterina I. Izgorodina ◽

Michelle L. Coote

Keyword(s):

Free Radical ◽

Ab Initio ◽

Radical Polymerization ◽

Vinyl Chloride ◽

Free Radical Polymerization ◽

Propagation Rate ◽

Rate Coefficients ◽

Ab Initio Prediction

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Ab Initio Prediction of the Equilibrium Structure and Vibrational−Rotational Energy Levels of Fluorofulminate

The Journal of Physical Chemistry A ◽

10.1021/jp026294n ◽

2002 ◽

Vol 106 (50) ◽

pp. 12064-12066 ◽

Author(s):

Jacek Koput

Keyword(s):

Ab Initio ◽

Energy Levels ◽

Equilibrium Structure ◽

Rotational Energy ◽

Ab Initio Prediction

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Ab-initio Prediction of Magnetoelectricity in Infinite-Layer CaFeO2and MgFeO2

Journal of the Physical Society of Japan ◽

10.7566/jpsj.83.094712 ◽

2014 ◽

Vol 83 (9) ◽

pp. 094712 ◽

Author(s):

Kunihiko Yamauchi ◽

Tamio Oguchi ◽

Silvia Picozzi

Keyword(s):

Ab Initio ◽

Infinite Layer ◽

Ab Initio Prediction

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Ab initio prediction on ferrotoroidic and electronic properties of olivine Li 4 MnFeCoNiP 4 O 16

Chinese Physics B ◽

10.1088/1674-1056/18/6/060 ◽

2009 ◽

Vol 18 (6) ◽

pp. 2481-2486 ◽

Author(s):

Feng Hong-Jian ◽

Liu Fa-Min

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Ab Initio Prediction

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