Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

Thomas Northey; Adam Kirrander

doi:10.1021/acs.jpca.9b00621

Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b00621 ◽

2019 ◽

Vol 123 (15) ◽

pp. 3395-3406 ◽

Cited By ~ 5

Author(s):

Thomas Northey ◽

Adam Kirrander

Keyword(s):

Ab Initio ◽

X Ray Diffraction ◽

X Ray ◽

Fragment Method

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Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Tetraaquabis(2-hydroxyethylammonium)nickel(II) and tetraaquabis(2-hydroxyethylammonium)cobalt(II) disulfates as studied by X-ray diffraction, vibrational spectroscopy and ab initio geometry optimization

Solid State Sciences ◽

10.1016/s1293-2558(02)01277-3 ◽

2002 ◽

Vol 4 (4) ◽

pp. 455-460 ◽

Cited By ~ 6

Author(s):

Panče Naumov ◽

Vera Jordanovska ◽

Michael G.B Drew ◽

Seik Weng Ng

Keyword(s):

Ab Initio ◽

Vibrational Spectroscopy ◽

Geometry Optimization ◽

X Ray Diffraction ◽

X Ray

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Retraction Notice: Ab initio structure determination and morphology study of La1.26 Zr0.25 Na2.5 N0.24 O2.54 triclinic structure from powder x-ray diffraction data

World Journal of Advanced Research and Reviews ◽

10.30574/wjarr.2021.10.3.0259 ◽

2021 ◽

Vol 10 (3) ◽

pp. 147-147

Author(s):

Bimal K Kanth ◽

Parashuram Mishra

Keyword(s):

Ab Initio ◽

Diffraction Data ◽

Structure Determination ◽

X Ray Diffraction ◽

X Ray ◽

Morphology Study ◽

Ab Initio Structure ◽

Triclinic Structure ◽

Retraction Notice

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Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a806289g ◽

1998 ◽

pp. 3685-3692 ◽

Cited By ~ 24

Author(s):

Paul T. Brain ◽

Helen E. Brown ◽

Anthony J. Downs ◽

Tim M. Greene ◽

Emma Johnsen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Single Crystal ◽

Ab Initio ◽

Gas Phase ◽

X Ray Diffraction ◽

X Ray ◽

Gas Phase Electron Diffraction

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High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2019.04.043 ◽

2019 ◽

Vol 792 ◽

pp. 536-542

Author(s):

Larissa da Silva Marques ◽

Joelma Maria de Oliveira Ferreira ◽

Querem Hapuque Félix Rebelo ◽

Angsula Ghosh ◽

Daniela Menegon Trichês ◽

...

Keyword(s):

Solid Solution ◽

High Pressure ◽

Ab Initio Calculations ◽

Ab Initio ◽

X Ray Diffraction ◽

X Ray ◽

High Pressure Study

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X-ray diffraction, Mössbauer spectroscopy, neutron diffraction, optical absorption and ab-initio calculation of magnetic process in orthorhombic YFexCr(1-x)O3 (0 ≤ x ≤ 1) compounds

Hyperfine Interactions ◽

10.1007/s10751-019-1619-2 ◽

2019 ◽

Vol 240 (1) ◽

Cited By ~ 1

Author(s):

Roberto Salazar-Rodriguez ◽

Domingo Aliaga-Guerra ◽

Keith M. Taddei

Keyword(s):

Mössbauer Spectroscopy ◽

Neutron Diffraction ◽

Optical Absorption ◽

Ab Initio ◽

Ab Initio Calculation ◽

Mossbauer Spectroscopy ◽

X Ray Diffraction ◽

X Ray ◽

Mößbauer Spectroscopy ◽

Magnetic Process

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Ab initio structure determination of anhydrous sodium alendronate from laboratory powder X-ray diffraction data

Journal of Pharmaceutical Sciences ◽

10.1002/jps.21561 ◽

2009 ◽

Vol 98 (6) ◽

pp. 2113-2121 ◽

Cited By ~ 11

Author(s):

Minakshi Asnani ◽

K. Vyas ◽

Apurba Bhattacharya ◽

Surya Devarakonda ◽

Santu Chakraborty ◽

...

Keyword(s):

Ab Initio ◽

Diffraction Data ◽

Structure Determination ◽

X Ray Diffraction ◽

X Ray ◽

Ab Initio Structure

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X-ray Diffraction and Ab Initio Quantum-Chemical Study of the Charge Density in the Crystals of Meisenheimer ComplexesDerivatives of 2,4,6-Trinitrobenzene and 5,7-Dinitroquinoline

The Journal of Physical Chemistry A ◽

10.1021/jp0139540 ◽

2002 ◽

Vol 106 (35) ◽

pp. 8109-8116 ◽

Cited By ~ 9

Author(s):

Oleg Ya. Borbulevych ◽

Oleg V. Shishkin ◽

Mikhail Yu. Antipin

Keyword(s):

Charge Density ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

X Ray Diffraction ◽

X Ray

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The structure of phenylsulfanylacetylene, PhSCCH, as determined in the gas phase by electron diffraction, in the crystalline phase at 150 K by X-ray diffraction and by ab initio computations

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29940001429 ◽

1994 ◽

pp. 1429-1434 ◽

Cited By ~ 2

Author(s):

Alexander J. Blake ◽

Paul T. Brain ◽

Robert O. Gould ◽

Hamish McNab ◽

David W. H. Rankin ◽

...

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Crystalline Phase ◽

X Ray Diffraction ◽

X Ray ◽

Ab Initio Computations

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Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04186a ◽

2017 ◽

Vol 19 (38) ◽

pp. 25949-25960 ◽

Cited By ~ 8

Author(s):

Miri Zilka ◽

Dmytro V. Dudenko ◽

Colan E. Hughes ◽

P. Andrew Williams ◽

Simone Sturniolo ◽

...

Keyword(s):

Experimental Data ◽

Ab Initio ◽

Crystal Structures ◽

Mas Nmr ◽

Molecular Solids ◽

Random Structure ◽

Aminobenzoic Acid ◽

X Ray Diffraction ◽

X Ray ◽

Acid Comparison

The AIRSS method generates crystal structures for m-aminobenzoic acid; comparison is made to experimental powder X-ray diffraction and MAS NMR.

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Ab Initio Fragment Method for Calculating Molecular X-ray Diffraction

Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Tetraaquabis(2-hydroxyethylammonium)nickel(II) and tetraaquabis(2-hydroxyethylammonium)cobalt(II) disulfates as studied by X-ray diffraction, vibrational spectroscopy and ab initio geometry optimization

Retraction Notice: Ab initio structure determination and morphology study of La1.26 Zr0.25 Na2.5 N0.24 O2.54 triclinic structure from powder x-ray diffraction data

Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations

X-ray diffraction, Mössbauer spectroscopy, neutron diffraction, optical absorption and ab-initio calculation of magnetic process in orthorhombic YFexCr(1-x)O3 (0 ≤ x ≤ 1) compounds

Ab initio structure determination of anhydrous sodium alendronate from laboratory powder X-ray diffraction data

X-ray Diffraction and Ab Initio Quantum-Chemical Study of the Charge Density in the Crystals of Meisenheimer ComplexesDerivatives of 2,4,6-Trinitrobenzene and 5,7-Dinitroquinoline

The structure of phenylsulfanylacetylene, PhSCCH, as determined in the gas phase by electron diffraction, in the crystalline phase at 150 K by X-ray diffraction and by ab initio computations

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

High-pressure study of a nanostructured SnSe1−xSx (x = 0.5) solid solution by in-situ X-ray diffraction and ab-initio calculations