A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)

This paper presents first-principles density functional theory (DFT) calculations for the structural, electronic, magnetic and optical properties of monolayer boron nitride (BN) doped with different alkaline earth metal (AEM) atoms.

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Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.8b03846 ◽

2019 ◽

Vol 10 (4) ◽

pp. 799-805 ◽

Cited By ~ 5

Author(s):

Jie J. Bao ◽

Laura Gagliardi ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alkaline Earth ◽

Weak Interactions ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Functional Theory ◽

Pair Density

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CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study

The Journal of Chemical Physics ◽

10.1063/1.3473043 ◽

2010 ◽

Vol 133 (7) ◽

pp. 074508 ◽

Cited By ~ 72

Author(s):

Yuhua Duan ◽

Dan C. Sorescu

Keyword(s):

Density Functional Theory ◽

Co2 Capture ◽

Density Functional ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Functional Theory ◽

Phonon Dynamics ◽

Alkaline Earth Metal Oxides ◽

Lattice Phonon

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Density functional theory study of NOx adsorption on alkaline earth metal oxide and transition metal surfaces

Korean Journal of Chemical Engineering ◽

10.1007/s11814-019-0324-9 ◽

2019 ◽

Vol 36 (8) ◽

pp. 1258-1266 ◽

Cited By ~ 1

Author(s):

Jae Yul Lim ◽

Kyeounghak Kim ◽

Eui Yong Kim ◽

Jeong Woo Han

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Density Functional Theory Study ◽

Functional Theory ◽

Transition Metal Surfaces ◽

Nox Adsorption

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Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Alexey A. Sokol

Surface Science ◽

10.1016/j.susc.2015.06.008 ◽

2015 ◽

Vol 642 ◽

pp. 66-67

Author(s):

Francesc Illas ◽

Gianfranco Pacchioni

Keyword(s):

Density Functional Theory ◽

Metal Oxides ◽

Density Functional ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Alkaline Earth Metal Oxides ◽

Hybrid Density Functional

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The Multiplicity, Strength, and Nature of the Interaction of Nucleobases with Alkaline and Alkaline Earth Metal Cations: A Density Functional Theory Investigation

The Journal of Physical Chemistry A ◽

10.1021/jp036911n ◽

2004 ◽

Vol 108 (18) ◽

pp. 4008-4018 ◽

Cited By ~ 59

Author(s):

Weiliang Zhu ◽

Xiaomin Luo ◽

Chum Mok Puah ◽

Xiaojian Tan ◽

Jianhua Shen ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Alkaline Earth ◽

Earth Metal ◽

Metal Cations ◽

Alkaline Earth Metal ◽

Functional Theory

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Impact of Aliovalent Alkaline-Earth metal solutes on Ceria Grain Boundaries: A density functional theory study

Acta Materialia ◽

10.1016/j.actamat.2020.11.023 ◽

2021 ◽

Vol 205 ◽

pp. 116481

Author(s):

Tara M. Boland ◽

Peter Rez ◽

Peter A. Crozier ◽

Arunima K. Singh

Keyword(s):

Density Functional Theory ◽

Grain Boundaries ◽

Density Functional ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Density Functional Theory Study ◽

Functional Theory

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Selective complexation of alkaline earth metal ions with nanotubular cyclopeptides: DFT theoretical study

RSC Advances ◽

10.1039/c4ra08302d ◽

2015 ◽

Vol 5 (3) ◽

pp. 2305-2317 ◽

Cited By ~ 15

Author(s):

Fereshte Shahangi ◽

Alireza Najafi Chermahini ◽

Hossein Farrokhpour ◽

Abbas Teimouri

Keyword(s):

Density Functional Theory ◽

Metal Ions ◽

Cyclic Peptides ◽

Density Functional ◽

Alkaline Earth ◽

Theoretical Study ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Functional Theory ◽

Alkaline Earth Metal Ions

The interaction of alkaline earth metal cations including Be2+, Mg2+, Ca2+, Sr2+ and Ba2+ with cyclic peptides containing 3 or 4 (S) alanine molecules (CyAla3 and CyAla4) was investigated by density functional theory (DFT-CAM-B3LYP and DFT-B3LYP).

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Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory

Surface Science ◽

10.1016/j.susc.2015.06.012 ◽

2015 ◽

Vol 642 ◽

pp. 58-65 ◽

Cited By ~ 12

Author(s):

Andrew J. Logsdail ◽

David Mora-Fonz ◽

David O. Scanlon ◽

C. Richard A. Catlow ◽

Alexey A. Sokol

Keyword(s):

Density Functional Theory ◽

Metal Oxides ◽

Density Functional ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Alkaline Earth Metal Oxides ◽

Hybrid Density Functional

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First principles study of the optical properties of alkaline-earth metal nitrides

Computational Materials Science ◽

10.1016/j.commatsci.2010.05.028 ◽

2010 ◽

Vol 49 (2) ◽

pp. 400-406 ◽

Cited By ~ 6

Author(s):

M. Dadsetani ◽

R. Beiranvand

Keyword(s):

Optical Properties ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Metal Nitrides ◽

First Principles Study

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Structure, stability and intramolecular interaction of M(N5)2(M = Mg, Ca, Sr and Ba) : a theoretical study

RSC Advances ◽

10.1039/c5ra00818b ◽

2015 ◽

Vol 5 (28) ◽

pp. 21823-21830 ◽

Cited By ~ 13

Author(s):

Xueli Zhang ◽

Junqing Yang ◽

Ming Lu ◽

Xuedong Gong

Keyword(s):

Energetic Materials ◽

Density Functional ◽

Alkaline Earth ◽

Theoretical Study ◽

Intramolecular Interaction ◽

Earth Metal ◽

Structure Stability ◽

Alkaline Earth Metal ◽

Functional Theory ◽

The Density Functional Theory

The potential energetic materials, alkaline earth metal complexes of the pentazole anion (M(N5)2, M = Mg2+, Ca2+, Sr2+and Ba2+), were studied using the density functional theory.

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