Results 31 to 40 of about 305,085 (308)

Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin–Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin–Flip TD-DFT

, 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), Svetlana Shostak, Cheol Ho Choi (1235448), Michael Filatov (1299942), Michael Filatov, Svetlana Shostak (7010459), Seunghoon Lee, Cheol Ho Choi   +7 more
core   +1 more source

In vitro antioxidant activity of nicotinic acid hydrazides: experimental and theoretical study [PDF]

Journal of the Serbian Chemical Society
The 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, Cvijetić Ilija, Milošević Milena, Marinković Aleksandar, Tolić-Stojadinović Ljiljana, Drmanić Saša, Nikolić Jasmina   +6 more
doaj   +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

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, Marko, M., Domínguez-Flores, Fabiola   +2 more
openaire   +3 more sources

Preparing and Assessment of Biocidal La Nano-complex Treated Filter Capacity against Isolated Microbes from Air Conditioning Systems in COVID-19 Rehabilitation Rooms

Journal of Pure and Applied Microbiology
Mucormycosis 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, Tarak A. Yousef, Rania H. Taha   +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

ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BYDEHYDROGENATION OF CH4IN PRESENCE OF O2OVER Cr2O3(0001)

Anales (Asociación Física Argentina), 2021
In this work we perform a theoretical study of dehydrogenation process of CH4on O2– in both molecular and dis-sociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT).
S. N. Hernández Guiance, I. D. Coria, I. M. Irurzun   +2 more
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

Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy

Journal of Synchrotron Radiation
Accurate 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, Victor Rogalev, Nigel Wilson, Mihai Duta, Christopher J. Reynolds, Jacob Filik, Thomas J. Penfold, Sofia Diaz-Moreno   +7 more
doaj   +1 more source

Experimental and Theoretical Studies of 1,3-diaminopropylene Derivatives as Potential Antioxidative Agents for Copper Nanoparticles in Hydrothermal System

Nano Biomedicine and Engineering, 2011
Novel 1,3-diamino-propylene derivatives as potential corrosion inhibitors for copper nanoparticles has been studied by density functional theory (DFT) calculations, Fourier transform infrared spectra (FTIR), thermogravimetric and Zeta potential analysis.
Guo Gao, Xueqing Zhang, Kan Wang, Lili Feng, Peng Huang, Yixia Zhang, Chunlei Zhang, Meng He, Xiao Zhi   +8 more
doaj   +1 more source