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DFT based study of transition metal nano-clusters for electrochemical NH3 production

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (20), p.7785-7795

2013

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Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

The Journal of chemical physics, 2010-02, Vol.132 (7), p.071101-071101

2010

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DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries

Journal of physical chemistry. C, 2013-03, Vol.117 (11), p.5568-5577

2013

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Electrochemical ammonia production on molybdenum nitride nanoclusters

Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (48), p.20957-20965

2013

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Structural stability and decomposition of Mg(BH(4))(2) isomorphs-an ab initio free energy study

Journal of physics. Condensed matter, 2009-01, Vol.21 (1), p.012203-012203

2009

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A New Look at the Stability of Dimethyl Sulfoxide and Acetonitrile in Li-O2 Batteries

ECS electrochemistry letters, 2014-01, Vol.3 (3), p.A15-A18

2014

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DFT+U study of CO2 reduction and CO oxidation on a reconstructed CeO2−x(110) facet

Materials today advances, 2020-12, Vol.8, p.100111, Article 100111

2020

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Simple descriptors for proton-conducting perovskites from density functional theory

Physical review. B, Condensed matter and materials physics, 2010-07, Vol.82 (1), Article 014103

2010

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Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

International journal of hydrogen energy, 2016-12, Vol.41 (47), p.22589-22597

2016

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Dehydrogenation kinetics of as-received and ball-milled LiAlH4

Journal of solid state chemistry, 2005-12, Vol.178 (12), p.3672-3678

2005

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Structural stability and decomposition of Mg(BH4)2 isomorphs—an ab initio free energy study

Journal of physics. Condensed matter, 2009-01, Vol.21 (1), p.012203-012203 (7)

2009

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Reversibility of Al/Ti Modified LiBH4

Journal of physical chemistry. C, 2009-08, Vol.113 (31), p.14059-14066

2009

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Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

Applied physics letters, 2009-04, Vol.94 (14)

2009

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Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling

Journal of alloys and compounds, 2013-01, Vol.547, p.76-80

2013

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Hydrogen Rotational and Translational Diffusion in Calcium Borohydride from Quasielastic Neutron Scattering and DFT Calculations

Journal of physical chemistry. C, 2010-12, Vol.114 (47), p.20249-20257

2010

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Locating the rate-limiting step for the interaction of hydrogen with Mg(0001) using density-functional theory calculations and rate theory

Physical review. B, Condensed matter and materials physics, 2004-07, Vol.70 (3), p.035412.1-035412.7, Article 035412

VEGGE, Tejs

2004

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Lithium salts for advanced lithium batteries: Li-metal, Li-O2, and Li-S

Energy & environmental science, 2015-07, Vol.8 (7), p.195-1922

2015

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Hydrogen Dynamics in Na3AlH6: A Combined Density Functional Theory and Quasielastic Neutron Scattering Study

The journal of physical chemistry. B, 2007-04, Vol.111 (15), p.3886-3892

2007

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Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Journal of alloys and compounds, 2007-10, Vol.446, p.469-473

2007

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Artificial Intelligence Applied to Battery Research: Hype or Reality?

Chemical reviews, 2022-06, Vol.122 (12), p.10899-10969

2022

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The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7- delta pyrochlore from DFT calculations and FTIR spectroscopy

Journal of applied physics, 2012, Vol.112 (3)

2012

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Determination of the of rate cross slip of screw dislocations

Physical review letters, 2000-10, Vol.85 (18), p.3866-3869

2000

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Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffraction

Applied physics. A, Materials science & processing, 2006-03, Vol.82 (3), p.515-521

2006

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Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

Physical review. B, Condensed matter, 1999-11, Vol.60 (17), p.11971-11983

1999

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Dehydrogenation in lithium borohydride/conventional metal hydride composite based on a mutual catalysis

Scripta materialia, 2009-08, Vol.61 (4), p.359-362

2009

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DFT based study of transition metal nano-clusters for electrochemical NH3 production

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries

Electrochemical ammonia production on molybdenum nitride nanoclusters

Structural stability and decomposition of Mg(BH(4))(2) isomorphs-an ab initio free energy study

A New Look at the Stability of Dimethyl Sulfoxide and Acetonitrile in Li-O2 Batteries

DFT+U study of CO2 reduction and CO oxidation on a reconstructed CeO2−x(110) facet

Simple descriptors for proton-conducting perovskites from density functional theory

Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

Dehydrogenation kinetics of as-received and ball-milled LiAlH4

Structural stability and decomposition of Mg(BH4)2 isomorphs—an ab initio free energy study

Reversibility of Al/Ti Modified LiBH4

Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

Analysis of the decomposition gases from α and β-Cd(BH4)2 synthesized by temperature controlled mechanical milling

Hydrogen Rotational and Translational Diffusion in Calcium Borohydride from Quasielastic Neutron Scattering and DFT Calculations

Locating the rate-limiting step for the interaction of hydrogen with Mg(0001) using density-functional theory calculations and rate theory

Lithium salts for advanced lithium batteries: Li-metal, Li-O2, and Li-S

Hydrogen Dynamics in Na3AlH6: A Combined Density Functional Theory and Quasielastic Neutron Scattering Study

Point defect dynamics in sodium aluminum hydrides—A combined quasielastic neutron scattering and density functional theory study

Artificial Intelligence Applied to Battery Research: Hype or Reality?

The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7- delta pyrochlore from DFT calculations and FTIR spectroscopy

Determination of the of rate cross slip of screw dislocations

Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffraction

Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

Dehydrogenation in lithium borohydride/conventional metal hydride composite based on a mutual catalysis

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