Results 11 to 20 of about 166,181 (310)
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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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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Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes
Journal of the Turkish Chemical Society, Section A: Chemistry, 2017 In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline.
Sevil Özkınalı +2 more
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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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Materials Reports: Energy, 2021 Being progressively applied in the design of highly active catalysts for energy devices, machine learning (ML) technology has shown attractive ability of dramatically reducing the computational cost of the traditional density functional theory (DFT ...
Xuhao Wan +3 more
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Frontiers in Chemistry, 2020 Linear-scaling density functional theory (DFT) is an efficient method to describe the electronic structures of molecules, semiconductors, and insulators to avoid the high cubic-scaling cost in conventional DFT calculations.
Zhaolong Luo +4 more
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