Ab initio calculations and experimental determination of the structure of Cr2AlC

Jochen M. Schneider; Zhimei Sun; Raphael Mertens; Fatih Uestel; Rajeev Ahuja

doi:10.1016/j.ssc.2004.02.047

Ab initio calculations and experimental determination of the structure of Cr2AlC

Solid State Communications ◽

10.1016/j.ssc.2004.02.047 ◽

2004 ◽

Vol 130 (7) ◽

pp. 445-449 ◽

Cited By ~ 138

Author(s):

Jochen M. Schneider ◽

Zhimei Sun ◽

Raphael Mertens ◽

Fatih Uestel ◽

Rajeev Ahuja

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Determination

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Two-Color Two-Photon Excited Fluorescence of 2-Methyl-5-tert-butyl-p-quaterphenyl (DMQ): Ab Initio Calculations and Experimental Determination of the Molecular Parameters

The Journal of Physical Chemistry A ◽

10.1021/jp505251c ◽

2014 ◽

Vol 118 (28) ◽

pp. 5248-5255 ◽

Cited By ~ 8

Author(s):

Sebastian Herbrich ◽

Karl-Heinz Gericke ◽

Andrey G. Smolin ◽

Oleg S. Vasyutinskii

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Determination ◽

Molecular Parameters ◽

Tert Butyl ◽

Two Photon

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Experimental determination of phenol (CH3F)1 complex binding energies in the S0, S1, and I0 states and comparison with ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1375027 ◽

2001 ◽

Vol 115 (1) ◽

pp. 270-276 ◽

Cited By ~ 10

Author(s):

Asier Longarte ◽

José A. Fernández ◽

Iñigo Unamuno ◽

Francisco Basterrechea ◽

Fernando Castaño

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Determination ◽

Binding Energies

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Gas-Phase Reaction of Trimethylgallium and Ammonia: Experimental Determination of the Equilibrium Constant and ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0100147 ◽

2001 ◽

Vol 105 (19) ◽

pp. 4697-4701 ◽

Cited By ~ 10

Author(s):

Aleksey Pelekh ◽

Robert W. Carr

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Experimental Determination ◽

Equilibrium Constant ◽

Gas Phase ◽

Phase Reaction ◽

Gas Phase Reaction

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Determination of a methane intermolecular potential model for use in molecular simulations from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.478203 ◽

1999 ◽

Vol 110 (7) ◽

pp. 3368-3377 ◽

Cited By ~ 52

Author(s):

Richard L. Rowley ◽

Tapani Pakkanen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Potential Model ◽

Molecular Simulations ◽

Intermolecular Potential

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Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp012170j ◽

2001 ◽

Vol 105 (45) ◽

pp. 10230-10236 ◽

Cited By ~ 34

Author(s):

Daniel Autrey ◽

Jaebum Choo ◽

Jaan Laane

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Function ◽

Potential Energy Function ◽

Spectroscopic Determination

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Synthesis and characterization of nickel-, palladium- and platinum(II) complexes of three o,o′-dihydroxydiarylazo dyes: Determination of the coordination geometry of this comprehensive series of tridentate diaryl dye complexes by combining results from NMR and X-ray experiments with theoretical ab initio calculations

Inorganica Chimica Acta ◽

10.1016/j.ica.2006.05.027 ◽

2006 ◽

Vol 359 (14) ◽

pp. 4493-4502 ◽

Cited By ~ 4

Author(s):

Jens Abildgaard ◽

Poul Erik Hansen ◽

Jens Josephsen ◽

Bjarke K.V. Hansen ◽

Henning Osholm Sørensen ◽

...

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Synthesis And Characterization ◽

Coordination Geometry ◽

X Ray

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The role of accurate ab initio calculations in the determination of the repulsive wall of the HeHe potential

Chemical Physics Letters ◽

10.1016/0009-2614(82)83564-1 ◽

1982 ◽

Vol 87 (1) ◽

pp. 101-104

Author(s):

Peter G. Burton

Keyword(s):

Ab Initio Calculations ◽

Ab Initio

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An improved determination of the equilibrium structure and molecular properties of XBS and XCP (X = H, F, Cl) molecules from ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/b306554e ◽

2004 ◽

Vol 6 (2) ◽

pp. 344-351 ◽

Cited By ~ 19

Author(s):

Cristina Puzzarini

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Equilibrium Structure ◽

Molecular Properties

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Crystal structure determination of nanolaminated Ti5Al2C3 by combined techniques of XRPD, TEM and ab initio calculations

Journal of Advanced Ceramics ◽

10.1007/s40145-012-0034-9 ◽

2012 ◽

Vol 1 (4) ◽

pp. 268-273 ◽

Cited By ~ 13

Author(s):

Hui Zhang ◽

Xiaohui Wang ◽

Yonghui Ma ◽

Luchao Sun ◽

Liya Zheng ◽

...

Keyword(s):

Crystal Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Crystal Structure Determination

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New insights into the determination of maximum chemical potentials to account for alkali doping in β-In2S3 by ab initio calculations

Computational Materials Science ◽

10.1016/j.commatsci.2019.06.011 ◽

2019 ◽

Vol 168 ◽

pp. 221-228 ◽

Cited By ~ 2

Author(s):

Adrien Stoliaroff ◽

Stéphane Jobic ◽

Camille Latouche

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Potentials ◽

Alkali Doping

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