Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences [PDF]
Pharmaceutics, 2020 In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs ...
Anna Helena Mazurek +2 more
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BH-DFTB/DFT calculations for iron clusters [PDF]
AIP Advances, 2016 We present a study on the structural, electronic, and magnetic properties of Fen(n = 2 − 20) clusters by performing density functional tight binding (DFTB) calculations within a basin hopping (BH) global optimization search followed by density ...
Abdurrahman Aktürk, Ali Sebetci
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Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations
Crystals, 2020 Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer.
Rafael Barbas +4 more
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Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations
Journal of Chemistry, 2022 Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities.
Mahmoud A. S. Sakr +4 more
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Polydiphenylenephthalide: Optical Spectroscopy and DFT Calculations
Medžiagotyra, 2011 The results of spectral and luminescent studies of polydiphenylenphthalide (PDF) solutions and thin films as well as molecule structure and its energy levels DFT modelling within the Gaussian-03 software package are presented. It is shown that structural
Alexander KUKHTA +2 more
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Materials Database from All-electron Hybrid Functional DFT Calculations [PDF]
Scientific DataMaterials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient approximation (GGA) for
Akhil S. Nair +2 more
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High-Entropy Alloys - DFT Calculations
Data from DFT calculations.
Bartosz Rusin
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Electron energy-loss spectroscopy: DFT modelling and application to experiment [PDF]
, 2010 The all-electron density functional theory (DFT) code Wien2k has an established track record of modelling energy-loss near-edge structure (ELNES). The pseudopotential DFT code CASTEP can reproduce results found using Wien2k.
Seabourne, Che Royce
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Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory [PDF]
Journal of Chemistry Letters, 2020 The present work utilizes density functional theory (DFT) calculations to investigate the interaction of glycine amino acid with graphene. Quantum chemical calculations by DFT provide detailed geometrical parameters, electronic properties and the ...
maedeh kamel, kamal Mohammadifard
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DFT Approach to the Calculation of Mössbauer Isomer Shifts [PDF]
Journal of Chemical Theory and Computation, 2008 With the help of a recently suggested computational scheme [J. Chem. Phys. 2007, 127, 084101], Mössbauer isomer shifts are calculated within the context of density functional theory, for a series of iron containing compounds. The influence of the choice of a density functional and of the truncation of a basis set on the results of calculations is ...
Kurian, Reshmi, Filatov, Michael
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