First-principles determination of charge and orbital interactions inFe3O4

Fei Zhou; Gerbrand Ceder

doi:10.1103/physrevb.81.205113

First-principles determination of charge and orbital interactions inFe3O4

Physical Review B ◽

10.1103/physrevb.81.205113 ◽

2010 ◽

Vol 81 (20) ◽

Cited By ~ 17

Author(s):

Fei Zhou ◽

Gerbrand Ceder

Keyword(s):

First Principles ◽

Orbital Interactions

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Determination of thermal transport properties from first principles

Proceeding of Proceedings of CHT-15. 6th International Symposium on ADVANCES IN COMPUTATIONAL HEAT TRANSFER , May 25-29, 2015, Rutgers University, New Brunswick, NJ, USA ◽

10.1615/ichmt.2015.intsympadvcomputheattransf.1920 ◽

2015 ◽

Author(s):

Keivan Esfarjani

Keyword(s):

Transport Properties ◽

First Principles ◽

Thermal Transport ◽

Thermal Transport Properties

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Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

Physical Review B ◽

10.1103/physrevb.104.064413 ◽

2021 ◽

Vol 104 (6) ◽

Author(s):

Matteo Rinaldi ◽

Matous Mrovec ◽

Manfred Fähnle ◽

Ralf Drautz

Keyword(s):

Spin Wave ◽

First Principles ◽

First Principles Calculations

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Crystal structure determination of Hägg carbide,χ-Fe5C2by first-principles calculations and Rietveld refinement

Zeitschrift für Kristallographie ◽

10.1524/zkri.2012.1490 ◽

2012 ◽

Vol 227 (4) ◽

pp. 207-220 ◽

Cited By ~ 19

Author(s):

Andreas Leineweber ◽

Shunli Shang ◽

Zi-Kui Liu ◽

Marc Widenmeyer ◽

Rainer Niewa

Keyword(s):

Crystal Structure ◽

Rietveld Refinement ◽

Structure Determination ◽

First Principles ◽

Crystal Structure Determination ◽

First Principles Calculations

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Determination of magnetic form factors for organic charge-transfer salts: A first-principles investigation

Physical Review B ◽

10.1103/physrevb.90.041101 ◽

2014 ◽

Vol 90 (4) ◽

Cited By ~ 1

Author(s):

Francesc Salvat-Pujol ◽

Harald O. Jeschke ◽

Roser Valentí

Keyword(s):

Charge Transfer ◽

First Principles ◽

Form Factors ◽

Charge Transfer Salts ◽

Magnetic Form Factors

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Secondary orbital interactions determining regioselectivity in the Diels-Alder reaction. 4. Experimental and theoretical examination of the reaction of acrylonitrile with 1-(phenylthio)-2-methoxy-1,3-butadiene. Determination of the conformations of the four cyclohexene adducts by proton NMR

The Journal of Organic Chemistry ◽

10.1021/jo00415a015 ◽

1978 ◽

Vol 43 (21) ◽

pp. 4052-4057 ◽

Cited By ~ 22

Author(s):

Theodore Cohen ◽

Robert J. Ruffner ◽

David W. Shull ◽

Wlodzimierz M. Daniewski ◽

Raphael M. Ottenbrite ◽

...

Keyword(s):

Proton Nmr ◽

Alder Reaction ◽

Diels Alder ◽

Orbital Interactions ◽

Theoretical Examination ◽

Diels Alder Reaction

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Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00410-8 ◽

1999 ◽

Vol 306 (3-4) ◽

pp. 202-204 ◽

Cited By ~ 31

Author(s):

Francesc Illas ◽

Gianfranco Pacchioni ◽

Alexander Pelmenschikov ◽

Lars G.M. Pettersson ◽

Roberto Dovesi ◽

...

Keyword(s):

Adsorption Energy ◽

First Principles ◽

Chem Phys ◽

Bonding Mechanism

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Structure determination of Pb/Ge(111)-$\beta \text{-}(\sqrt{3}\times \sqrt{3})\mathrm{R}30^{\circ} $ by dynamical low-energy electron diffraction analysis and first-principles calculation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/23/43/435001 ◽

2011 ◽

Vol 23 (43) ◽

pp. 435001 ◽

Cited By ~ 5

Author(s):

Yoshiyuki Ohtsubo ◽

Hiroshi Muto ◽

Koichiro Yaji ◽

Shinichiro Hatta ◽

Hiroshi Okuyama ◽

...

Keyword(s):

Electron Diffraction ◽

Diffraction Analysis ◽

Structure Determination ◽

First Principles ◽

Low Energy ◽

First Principles Calculation ◽

Electron Diffraction Analysis ◽

Low Energy Electron Diffraction ◽

Low Energy Electron

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A combined first principles and analytical determination of the modulus of cohesion, surface energy, and the additional constants in the second strain gradient elasticity

International Journal of Solids and Structures ◽

10.1016/j.ijsolstr.2013.08.004 ◽

2013 ◽

Vol 50 (24) ◽

pp. 3967-3974 ◽

Cited By ~ 24

Author(s):

Farzaneh Ojaghnezhad ◽

Hossein M. Shodja

Keyword(s):

Surface Energy ◽

Strain Gradient ◽

First Principles ◽

Gradient Elasticity ◽

Analytical Determination ◽

Strain Gradient Elasticity

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First principles determination of dislocations properties of MgSiO3 perovskite at 30GPa based on the Peierls–Nabarro model

Physics of The Earth and Planetary Interiors ◽

10.1016/j.pepi.2007.05.011 ◽

2007 ◽

Vol 163 (1-4) ◽

pp. 283-291 ◽

Cited By ~ 26

Author(s):

Denise Ferré ◽

Philippe Carrez ◽

Patrick Cordier

Keyword(s):

First Principles ◽

Mgsio3 Perovskite

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First-principles determination of the electronic structures and optical properties of one-nanometer (001) and (111) Si nanowires

Physical Review B ◽

10.1103/physrevb.74.075333 ◽

2006 ◽

Vol 74 (7) ◽

Cited By ~ 26

Author(s):

Jun Li ◽

A. J. Freeman

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic Structures ◽

Si Nanowires

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