Results 31 to 40 of about 655,640 (396)
Approximating constant potential DFT with canonical DFT and electrostatic corrections
The Journal of Chemical Physics, 2023 The complexity of electrochemical interfaces has led to the development of several approximate density functional theory (DFT)-based schemes to study reaction thermodynamics and kinetics as a function of electrode potential. While fixed electrode potential conditions can be simulated with grand canonical ensemble DFT (GCE-DFT), various electrostatic ...
Melander +2 more
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LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
Journal of Computational Chemistry, 2016 The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first ...
Stefan Maintz +3 more
semanticscholar +1 more source
Dehydroacetic Acid-Phenylhydrazone as a Potential Inhibitor for Wild-Type HIV-1 Protease: Structural, DFT, Molecular Dynamics, 3D QSAR and ADMET Characteristics [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2021 Despite several studies towards anti-HIV therapy, HIV infections remain a challenge due to the resistivity of developed drugs. The emergence of new HIV-1 PR mutations has led to the drug resistance of the available FDA-approved drugs and lower activity ...
Collins Ugochukwu Ibeji +7 more
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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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International Journal of Quantum Chemistry, 2012 AbstractThe purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not).
Kieron Burke, Lucas O. Wagner
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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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Orbital: The Electronic Journal of Chemistry, 2015 The specific properties of organic-conjugated molecules and polymers are of great importance since they have become the most promising materials for the optoelectronic device technology such as solar cells.
El Alamy Aziz +2 more
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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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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
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From DFT to machine learning: recent approaches to materials science–a review
Journal of Physics: Materials, 2019 Recent advances in experimental and computational methods are increasing the quantity and complexity of generated data. This massive amount of raw data needs to be stored and interpreted in order to advance the materials science field.
G. R. Schleder +4 more
semanticscholar +1 more source