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
openaire +3 more sources
Phototauntomerism of o-nitrobenzyl compounds: o-quinonoid aci-nitro species studied by matrix isolation and DFT calculations [PDF]
, 2001 Photolyses of 2-nitrobenzyl methyl ether and 2-nitrotoluene with 254 nm light have been investigated in Ar and N2 matrices at 12 K, and have been found to give o-quinonoid aci-nitro species as the primary photoproducts, along with other products.
Kiszka, Mariusz +3 more
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CONFPASS: fast DFT re-optimizations of structures from conformation searches [PDF]
, 2023 CONFPASS (Conformer Prioritizations & Analysis for DFT re-optimisations) has been developed to extract dihedral angle descriptors from conformational searching outputs, perform clustering and return a priority list for DFT re-optimisations.
Ching Ching, Lam, Jonathan M., Goodman
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Theoretical investigation of fullerene nano carrier anti-cancer drug delivery of Azacitidine [PDF]
Nanochemistry Research, 2023 Azacitidine, known under the brand Vidaza, has therapeutic applications for several health complications, including myelodysplastic syndrome, myeloid leukemia, and juvenile myelomonocytic leukemia.
Niloofar Jafari +2 more
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Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT [PDF]
, 2019 Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to ...
Qing Deng (32843) +1 more
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In vitro antioxidant activity of nicotinic acid hydrazides: experimental and theoretical study [PDF]
Journal of the Serbian Chemical SocietyThe formation of reactive oxygen species (ROS) in the human body can lead to cell damage. Despite the body’s natural defences, including the enzyme superoxide dismutase, novel antioxidant small molecules are needed.
Anić-Marković Bojana +6 more
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DFT Studies of Rotational Conformers of 4-Azido-N-Phenylmalemide [PDF]
, 2023 DFT calculations were performed to study the rotational conformers of 4-Azido-N-Phenylmalemide using B3LYP with 7 basis sets, 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311+G(d,p), 6-311++G(d,p), and 6-311++G(df,pd).
Lichang, Wang, Sathya, Perera
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DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals [PDF]
, 2017 In recent years, the popularity of density functional theory with periodic boundary conditions (DFT) has surged for the design and optimization of functional materials.
Ye Xu (29869) +8 more
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Journal of Pure and Applied MicrobiologyMucormycosis is a severe fungal infection which mainly caused by filamentous fungi of the Absidia sp., Rhizopus sp., Cunninghamella sp, Mucor sp., and Rhizomucor sp. Moreover, the pandemic of the SARS-CoV-2 virus expands the need to interfere with spread
Shaima M. N. Moustafa +2 more
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Simulation Study of Li Doped Carbon Nanotube as a Carrier System for Aspirin in Aqueous Media
Nano Biomedicine and Engineering, 2015 Potential application of CNT in medical science is the essence of this research. Interaction of CNT and Li doped CNT with Aspirin as a drug was studied in gas phase and in aqueous solution.
Ketabi Yasaman, Ketabi Sepideh
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