Results 1 to 10 of about 764,877 (372)

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   +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

Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]

Journal of the Serbian Chemical Society, 2022
Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V., Radanović Mirjana M., Gazdić Dragana V., Leovac Vukadin M., Barta-Holló Berta, Raičević Vidak, Belošević Svetlana K., Krüger Biljana, Vojinović-Ješić Ljiljana S.   +8 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

An approach for electrical harmonic analysis based on interpolation DFT [PDF]

Archives of Electrical Engineering, 2022
The discrete Fourier transform (DFT) is the main method of electrical harmonic analysis since it’s easily realized in an embedded system. But there were some difficulties in performing synchronized sampling.
Lina Jiao, Yang Du
doaj   +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

Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction

Annals of West University of Timisoara: Physics, 2023
The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT).
Boutahar L., Benamrani A., Rouabah Z., Daoud S.   +3 more
doaj   +1 more source

Photocatalytic degradation and adsorption of Rhodamin B dye on CdSe and CdS nanoparticles [PDF]

شیمی کاربردی روز, 2020
Herein, we study the adsorption and photodegradation of Rhodamin B (RhB) dye on surfaces of CdSe and CdS nanoparticles. First, the nanoparticles were synthesized and characterized.
Mehdi Irani, Zohreh Abdollahi, Elham Sadat Fatemi, sajjad mohebbi   +3 more
doaj   +1 more source