Results 31 to 40 of about 11,828,347 (311)

Moving closer to experimental level materials property prediction using AI

Scientific Reports, 2022
While experiments and DFT-computations have been the primary means for understanding the chemical and physical properties of crystalline materials, experiments are expensive and DFT-computations are time-consuming and have significant discrepancies ...
Dipendra Jha, Vishu Gupta, Wei-keng Liao, Alok Choudhary, Ankit Agrawal   +4 more
doaj   +1 more source

The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods

East European Journal of Physics, 2023
A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program.
Salah M.A. Ridha, Zahraa Talib Ghaleb, Abdulhadi Mirdan Ghaleb   +2 more
doaj   +1 more source

Matminer descriptors for JARVIS-DFT

, 2023
Prepared using: https://github.com/usnistgov/jarvis_leaderboard/blob/main/jarvis_leaderboard/benchmarks/matminer_lgbm/run.py JARVIS-DFT: https://jarvis.nist.gov/jarvisdft/ MatMiner: https://github.com/hackingmaterials/matminer  JARVIS-Leaderboard ...
Kamal Choudhary (4445539)
core   +1 more source

Phase quantification of heterogeneous surfaces using DFT simulated valence band photoemission spectra [PDF]

, 2023
Quantifying the crystallographic phases present at a surface is an important challenge in fields such as functional materials and surface science. X-ray photoelectron spectroscopy (XPS) is routinely employed in surface characterisation to identify and ...
David, Scanlon, Ivan, Parkin, Roxy, Lee, Raul, Quesada-Cabrera, Robert, Palgrave, Asif, Iqbal, Joe, Willis, Ivan Parkin, David Scanlon, Joe Willis, Robert Palgrave, Raul Quesada-Cabrera, Roxy Lee, Asif Iqbal   +13 more
core   +2 more sources

Estimation of dipole moments by Solvatochromic shift method, spectroscopic analysis of UV–Visible, HOMO-LUMO, ESP map, Mulliken atomic charges, NBO and NLO properties of benzofuran derivative

Results in Chemistry, 2023
Solvatochromic shift method has been used to estimate ground state (μg) and excited state (μe) dipole moments of benzofuran derivative (5NFMOT) at room temperature in different solvents.
B. Shivaleela, G.G. Shivraj, S.M. Hanagodimath   +2 more
doaj   +1 more source

Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

, 2022
Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the ...
Begoña Milián-Medina (1295832), Eliezer Fernando Oliveira (3991982), Daniel Roca-Sanjuán (1352694), Juan Carlos Roldao (8375484), Johannes Gierschner (1295835)   +4 more
core   +1 more source

Semi-Empirical Pseudopotential Method for Graphene and Graphene Nanoribbons

Nanomaterials, 2023
We implemented a semi-empirical pseudopotential (SEP) method for calculating the band structures of graphene and graphene nanoribbons. The basis functions adopted are two-dimensional plane waves multiplied by several B-spline functions along the ...
Raj Kumar Paudel, Chung-Yuan Ren, Yia-Chung Chang   +2 more
doaj   +1 more source

The decoupled DFT-$\frac{1}{2}$ method for defect excitation energies [PDF]

, 2023
The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions.
Lamoen, Dirk, Partoens, Bart, Claes, Joshua   +2 more
core   +1 more source

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

DFT+U: a Hubbard Hamiltonian-based correction for modeling localized electronic states [PDF]

Revista Brasileira de Ensino de Física
Density Functional Theory (DFT) is a widely used method to calculate the electronic structure of materials. One of the pivotal ingredients in the traditional DFT modeling strategy is the Exchange and Correlation Functional ( E X C).
Daniel Rivera, Pedro Venezuela, Luis H. de Lima, Ana Champi, Lucas Barreto   +4 more
doaj   +2 more sources