Results 91 to 100 of about 753,984 (343)
Cumhuriyet Science JournalChalcone derivatives are frequently utilized as a versatile scaffold in molecular design studies due to their broad-spectrum activities. Structural modification studies applied to increase their biological activities to a remarkable level reveal the ...
Sümeyya Serin
doaj +1 more source
How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?
Journal of Computational Chemistry, 2020 In this work, we take a different angle to the benchmarking of time‐dependent density functional theory (TD‐DFT) for the calculation of excited‐state geometries by extensively assessing how accurate such geometries are compared to ground‐state geometries
Jun Wang, B. Durbeej
semanticscholar +1 more source
, 2013 A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented.
Persson, Mats, Scivetti, Ivan
core +2 more sources
The standard mean-field treatment of inter-particle attraction in classical DFT is better than one might expect [PDF]
, 2017 In classical density functional theory (DFT) the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a somewhat crude
Andrew J. Archer +4 more
core +2 more sources
Selective Benzene Capture by Metal‐Organic Frameworks
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han +4 more
wiley +1 more source
Solvation effects on DFT predictions of ORR activity on metal surfaces
Catalysis Today, 2019 We present a comparison study between the implicit and explicit solvation approach for density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity on Pt (111) and other metal surfaces under acidic conditions.
Qiang Zhang, A. Asthagiri
semanticscholar +1 more source
Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense [PDF]
Scientific Reports, 2017 The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of ...
S. Tao, Xi Cao, P. Bobbert
semanticscholar +1 more source
Quantal Density Functional Theory of Degenerate States
, 2003 The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion model whereby
E. H. Lieb +6 more
core +1 more source
Advanced Functional Materials, EarlyView.Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler +10 more
wiley +1 more source
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source