Results 31 to 40 of about 258,611 (317)
, 2019 The mixed-reference spin–flip time-dependent density functional theory (MRSF-TD-DFT) method eliminates the erroneous spin contamination of the SF-TD-DFT methodology, while retaining the conceptual and practical simplicity of the latter.
Seunghoon Lee (201604) +7 more
core +1 more source
cuiyist/MoS2-Au-MoS2: DFT codes for MoS2-Au-MoS2
, 2023 <p>DFT codes for MoS2-Au-MoS2</p ...
cuiyist
core +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods
, 2018 Intermolecular interaction energies have been calculated by symmetry-adapted perturbation theory based on density functional theory monomer properties (DFT-SAPT) employing response functions from time-dependent exact-exchange (TDEXX) kernels.
Andreas Heßelmann (1901773)
core +1 more source
DFT-Assisted Design of D–A Conjugated Polymers for Photocatalytic Reduction of Carbon Dioxide
, 2022 Renewable-energy-driven CO2 transformation to chemicals and fuels is promising but still challenging. Herein, with the help of a density functional theory (DFT) analysis of molecular orbital energies, a series of electron donor–acceptor (D–A) conjugated ...
Fengtao Zhang (1537132) +6 more
core +1 more source
Advanced Engineering Materials, EarlyView.A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed +6 more
wiley +1 more source
Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy
Journal of Synchrotron RadiationAccurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations ...
Joshua D. Elliott +7 more
doaj +1 more source