Calculating NMR parameters in aluminophosphates : evaluation of dispersion correction schemes [PDF]
, 2014 Periodic density functional theory (DFT) calculations have recently emerged as a popular tool for assigning solid-state nuclear magnetic resonance (NMR) spectra. However, in order for the calculations to yield accurate results, accurate structural models
Ashbrook, Sharon E. +3 more
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First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals [PDF]
, 2010 Standard implementations of density functional theory (DFT) describe well strongly bound molecules and solids but fail to describe long-range van der Waals attractions.
Goddard, William A., III, Liu, Yi
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Applications of DFT to the theory of twentieth-century harmony [PDF]
, 2015 Music theorists have only recently, following groundbreaking work by Quinn, recognized the potential for the DFT on pcsets, initially proposed by Lewin, to serve as the foundation of a theory of harmony for the twentieth century.
A Forte +13 more
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Bulletin of the Karaganda University "Physics Series", 2023 The structure of stable phases is investigated using first-principle calculations based on the functionals: LDA, GGA and newly developed general-purpose heavily constrained and appropriately normalized meta GGAfunctional (SCAN). The purpose of this study is to theoretically study the atomic displacements and band gap of the cubic, tetragonal ...
T.M. Inerbaev +5 more
openaire +3 more sources
First-principles modeling of quantum nuclear effects and atomic interactions in solid He-4 at high pressure [PDF]
, 2015 We present a first-principles computational study of solid He-4 at T = 0 K and pressures up to similar to 160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of ...
Boronat Medico, Jordi +1 more
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Constrained DFT for Molecular Junctions
Nanomaterials, 2022 We have explored the use of constrained density functional theory (cDFT) for molecular junctions based on benzenediamine. By elongating the junction, we observe that the energy gap between the ionization potential and the electronic affinity increases with the stretching distance.
Linda Angela Zotti +3 more
openaire +4 more sources
Sensing performance of boron nitride nanosheets to a toxic gas cyanogen chloride: Computational exploring [PDF]
Chemical Review and Letters, 2019 The adsorption of a toxic gas, cyanogen chloride (CNCl) on pristine, Al– and Si–doped BN nanosheet investigated using density functional theory (DFT). The adsorption energies of the most stable complexes of CNCl on pristine, Al– and Si–doped BN nanosheet
Roghayeh Moladoust
doaj +1 more source
Dispersive Fourier Transformation for Versatile Microwave Photonics Applications [PDF]
, 2014 : Dispersive Fourier transformation (DFT) maps the broadband spectrum of an ultrashort optical pulse into a time stretched waveform with its intensity profile mirroring the spectrum using chromatic dispersion.
Baraniuk +10 more
core +3 more sources
Dental caries and weight among children in Nuuk, Greenland, at school entry
International Journal of Circumpolar Health, 2017 Objective: To explore the possible association between weight class and prevalence of caries among children born 2005-2007, living in Nuuk, Greenland, at time of school entry. Design: A cross-sectional register study based on data from electronic medical
Signe Sloth Madsen +2 more
doaj +1 more source
Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies [PDF]
Journal of Pure and Applied Chemistry Research, 2021 Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical ...
Victorien Kouakou +3 more
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