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Applied Science & Technology Full Text (H.W. Wilson)

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Density functional theory study of the atomic and electronic structures of trans -vacant 1 M Al-rich illite.

• Authors : Gao, Wei^1,2 (AUTHOR); Zhao, Jian^1,2 (AUTHOR) ; He, Man-Chao^1,2 (AUTHOR)

Subjects: *DENSITY functional theory; *ILLITE; *ATOMIC structure

• Source: Clay Minerals. Dec2023, Vol. 58 Issue 4, p388-394. 7p.

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Clogauite, PbBi4Te4S3, a new member of the aleksite series.

• Authors : Cook, Nigel J.¹ (AUTHOR) ; Ciobanu, Cristiana L.¹ (AUTHOR); Yao, Jie¹ (AUTHOR)

Subjects: *DENSITY functional theory; *DIFFRACTION patterns; *ELECTRON diffractionWALES

• Source: Mineralogical Magazine. Aug2024, Vol. 88 Issue 4, p461-472. 12p.

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Powder X-ray diffraction intensities of corundum calculated by conventional and density functional theory methods and extracted by deconvolutional treatment on experimental data.

• Authors : Ida, Takashi

Subjects: DENSITY functionals; DENSITY functional theory; X-ray powder diffraction

• Source: Powder Diffraction; Jun2023, Vol. 38 Issue 2, p81-89, 9p

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Crystal structure of alectinib hydrochloride Type I, C30H35N4O2Cl.

• Authors : Kaduk, James A.; Rost, Megan M.; Dosen, Anja

Subjects: DENSITY functional theory; X-ray powder diffraction; CRYSTAL structure

• Source: Powder Diffraction; Sep2024, Vol. 39 Issue 3, p170-175, 6p

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Crystal structure of valbenazine, C24H38N2O4.

• Authors : Ens, Tawnee M.; Kaduk, James A.; Rost, Megan M.

Subjects: X-ray powder diffraction; DENSITY functional theory; CRYSTAL structure

• Source: Powder Diffraction; Sep2024, Vol. 39 Issue 3, p176-181, 6p

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A Density Functional Theory (DFT) Investigation of Sulfur-Based Adsorbate Interactions on Alumina and Calcite Surfaces.

• Authors : Ou, Stanley; Heimann, Jessica E.; Bennett, Joseph W.

Subjects: CALCITE; DENSITY functional theory; ADSORBATES

• Source: Clays & Clay Minerals; Jun2022, Vol. 70 Issue 3, p370-385, 16p

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Powder X-ray diffraction of nintedanib esylate hemihydrate, (C31H33N5O4)(C2H5O3S)(H2O)0.5.

• Authors : Ens, Tawnee M.; Kaduk, James A.; Dosen, Anja

Subjects: HYDROGEN bonding; DENSITY functional theory; RIETVELD refinement

• Source: Powder Diffraction; Sep2024, Vol. 39 Issue 3, p159-161, 3p

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Applied Science & Technology Full Text (H.W. Wilson)

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Crystal structure of brimonidine hydrogen tartrate, (C11H11BrN5)(HC4H4O6).

• Authors : Kaduk, James A.; Dosen, Anja; Blanton, Thomas N.

Subjects: HYDROGEN bonding; DENSITY functional theory; RIETVELD refinement

• Source: Powder Diffraction; Sep2024, Vol. 39 Issue 3, p144-150, 7p

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