Results 21 to 30 of about 655,640 (396)

Orbital Optimized Density Functional Theory for Electronic Excited States [PDF]

J. Phys. Chem. Lett. 2021, 12, 4517-4529, 2021
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear response time-dependent DFT (TDDFT) approach is however not effective at modeling many types of excited states, including
arxiv   +1 more source

Copper(ii) complexes supported by modified azo-based ligands: Nucleic acid binding and molecular docking studies

Open Chemistry, 2022
Two new copper(ii) complexes [CuL1] (1) and [CuL2] (2) derived from azo-based ligands 2-hydroxy-5-p-tolylazo-benzaldehyde (HL1) and 1-(2-hydroxy-5-p-tolylazo-phenyl)-ethan-one (HL2) were synthesized.
Tripathi Mamta, Asatkar Ashish Kumar, Antony Stalin, Dash Mrinal Kanti, Roymahapatra Gourisankar, Pande Rama, Sarkar Avijit, Aldakheel Fahad M., Binshaya Abdulkarim S., Alharthi Nahed S., Alaofi Ahmed L., Alqahtani Mohammed S., Syed Rabbani   +12 more
doaj   +1 more source

Copper Corrosion Protection by 4-Hydrocoumarin Derivatives: Insight from Density Functional Theory, Ab Initio, and Monte Carlo Simulation Studies

Indonesian Journal of Chemistry, 2022
The corrosion inhibition performance of 4-hydrocoumarin derivatives has been studied using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization, and electrochemical frequency modulation techniques.
Saprizal Hadisaputra, Agus Abhi Purwoko, Saprini Hamdiani   +2 more
doaj   +1 more source

Perspective: How good is DFT for water? [PDF]

Journal of Chemical Physics, 2016
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology, and the earth sciences.
M. Gillan, D. Alfé, A. Michaelides
semanticscholar   +1 more source

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

International Journal of Molecular Sciences, 2020
The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease Mpro, because of its essential role in processing the polyproteins that ...
M. Hagar, H. Ahmed, Ghadah Aljohani, O. Alhaddad   +3 more
semanticscholar   +1 more source

Optimized Power Consumption for Intelligent Architecture with AI/ML and IoT Integration [PDF]

E3S Web of Conferences
The overall attempt addresses the merging of Artificial Intelligence (AI), Machine Learning (ML) and Internet of Things (IoT) technologies to benefit power usage in intelligent buildings.
Swetha Priya A., Kamatchi S., Lakshmi Prasad E.   +2 more
doaj   +1 more source

Road maintenance planning using network flow modelling [PDF]

, 2015
This paper presents a road maintenance planning model that can be used to balance out maintenance cost and road user cost, since performing road maintenance at night can be convenient for road users but costly for highway agency. Based on the platform of
Chao Yang, DfT, DfT, DfT, John Andrews, Rasa Remenyte-Prescott   +5 more
core   +2 more sources

Optimized Supervised ML for Medicinal Plant Detection - An FPGA Implementation [PDF]

International Journal of Electronics and Telecommunications
Medicinal plants have a huge significance today as it is the root resource to treat several ailments and medical disorders that do not find a satisfactory cure using allopathy. The manual and physical identification of such plants requires experience and
Amrutha M. Raghukumar, Gayathri Narayanan, Somanathanm Geethu Remadevi   +2 more
doaj   +1 more source

Highly Selective Adsorption on SiSe Monolayer and Effect of Strain Engineering: A DFT Study

Sensors, 2020
The adsorption types of ten kinds of gas molecules (O2, NH3, SO2, CH4, NO, H2S, H2, CO, CO2, and NO2) on the surface of SiSe monolayer are analyzed by the density-functional theory (DFT) calculation based on adsorption energy, charge density difference ...
Quan Zhou, Lian Liu, Qipeng Liu, Zeping Wang, Chenshan Gao, Yufei Liu, Huaiyu Ye   +6 more
doaj   +1 more source

The UK Transport Carbon Model : An integrated life cycle approach to explore low carbon futures [PDF]

, 2012
Peer ...
Brinkman, Burgess, CCC, CfIT, Christian Brand, Clements, de Jong, DETR, DfT, DfT, DfT, DfT, DfT, DTI, EC, EEA, EEA, Energy Saving Trust, Fulton, Georgakaki, Goodwin, Hickman, HM Treasury, HM Treasury, Höpfner, ICO, IEA, International Iron and Steel Institute, IPCC, ITS Leeds, Jillian Anable, MacLean, Marheineke, Martino Tran, Nemuth, ONS, RFA, Schäfer, Schäfer, SMMT, SMMT, Strømman, Syri, Train, UK Energy Research Centre, Whelan, Wohlgemuth, Zachariadis, Zachariadis, Zamel   +49 more
core   +2 more sources