Results 1 to 10 of about 361,245 (213)

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.
Fabiola Domínguez-Flores, Marko M. Melander   +1 more
semanticscholar   +4 more sources

DFT-Spread Orthogonal Time Frequency Space System With Superimposed Pilots for Terahertz Integrated Sensing and Communication [PDF]

IEEE Transactions on Wireless Communications, 2022
Terahertz (THz) integrated sensing and communication (ISAC) is a promising interdisciplinary technology that realizes simultaneously transmitting Terabit-per-second (Tbps) and millimeter-level accurate environment or human activity sensing. However, both
Yongzhi Wu, Chong Han, Zhi Chen
semanticscholar   +1 more source

Molecular Design and Dynamic Simulations of Some Novel Antioxidant Lubricant Additives [PDF]

Journal of Chemical and Petroleum Engineering, 2021
A quantitative structure-property relationship (QSPR) in-silico study was performed to develop a mathematical model that correlates 2D and 3D descriptors of 37 antioxidant lubricant additives (compounds) with their properties.
Abdulfatai Usman, Adamu Uzairu, Sani Uba, Gideon Adamu Shallangwa   +3 more
doaj   +1 more source

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps [PDF]

Applied Sciences, 2021
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells.
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, I. Timrov, I. Dabo   +4 more
semanticscholar   +1 more source

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry

Angewandte Chemie, 2022
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties.
M. Bursch, J. Mewes, A. Hansen, S. Grimme   +3 more
semanticscholar   +1 more source

Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19 [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2022
Two drugs have been authorized by the Algerian health Ministry to be used in Algeria to treat coronavirus disease 2019 (COVID-19) patients, once is Hydroxychloroquine (HCQ) and the other is Chloroquine (CQ). These drugs have been theoretically studied in
Nadjib Chafai, Khalissa Benbouguerra, Salah Chafaa, Abdelkader Hellal   +3 more
doaj   +1 more source

Bioanalytical and Theoretical Studies of the Spectrophotometrically Investigated Iridium (III)-3-Hydroxy-2-(4-Methoxyphenyl)-4H-Chromen-4-one Complex [PDF]

Iranian Journal of Chemistry & Chemical Engineering, 2023
A pioneering approach for the spectrophotometric inquisition of microscale amounts of iridium (III) under aqueous conditions has been explored using a novel benzopyran derivative, 3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one (HMPC) as a ligand, hence ...
Masrat Mohmad, Nivedita Agnihotri, Vikas Kumar, Ujjawal Sharma, Omkar Bains, Raj Kamal Sharma, Saleem Javed, S. Muthu   +7 more
doaj   +1 more source

First-principles calculations of hematite (α-Fe2O3) by self-consistent DFT+U+V

iScience, 2023
Summary Owing to the confined Fe-3d orbitals and self-interaction error of exchange-correlation functionals, approximate DFT fails to describe iron oxides electronic structure and magnetic properties accurately.
N. Naveas, Ruth Pulido, C. Marini, Jacobo Hernández-Montelongo, M. M. Silván   +4 more
semanticscholar   +1 more source

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization [PDF]

Computer Physics Communications, 2022
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and hybrid CPU-GPU ...
Sambit Das, P. Motamarri, Vishal Subramanian, David M. Rogers, V. Gavini   +4 more
semanticscholar   +1 more source

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Physical Chemistry, Chemical Physics - PCCP, 2022
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners.
A. M. Teale, T. Helgaker, A. Savin, C. Adamo, B. Aradi, A. Arbuznikov, P. Ayers, E. Baerends, V. Barone, P. Calaminici, É. Cancès, E. Carter, P. Chattaraj, H. Chermette, I. Ciofini, T. Crawford, F. de Proft, J. Dobson, C. Draxl, T. Frauenheim, Emmanuel Fromager, P. Fuentealba, L. Gagliardi, G. Galli, Jiali Gao, P. Geerlings, N. Gidopoulos, P. Gill, P. Gori-Giorgi, A. Görling, T. Gould, Stefan Grimme, O. Gritsenko, Hans Jørgen Aagaard Jensen, E. Johnson, R. O. Jones, M. Kaupp, A. Köster, L. Kronik, A. Krylov, S. Kvaal, A. Laestadius, M. Levy, Mathieu Lewin, Shubin Liu, Pierre‐François Loos, N. Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, Matthias Scheffler, P. Schwerdtfeger, V. Staroverov, Jianwei Sun, E. Tellgren, D. Tozer, S. Trickey, C. Ullrich, A. Vela, G. Vignale, Tomasz A Wesolowski, Xin Xu, Weitao Yang   +69 more
semanticscholar   +1 more source