... through our RightsLink service via the Permissions link on the article page on our site—for further information please contact [email protected]. Abstract Relativistic density functional theory (RDFT) plays a vital role in electronic structure calculations of heavy-element compounds, where...

... at different temperatures (773 K and 673 K), it was found that SAPO-34 initially exhibits superior propylene selectivity compared to ZSM-5. However, the propylene yield on SAPO-34 gradually decreases, while the ethylene yield increases with time on stream. density functional theory calculations were employed...

... [email protected]. Abstract This study provides a comprehensive examination of the structural, electronic, optical, and reactivity properties of ureidopeptidomimetics (UPMs) featuring various donor and acceptor functional groups using density functional theory (DFT) and time-dependent DFT (TD-DFT...

... metabolically acts as a molecular initiating event (MIE) that links molecular chemistry to mutagenicity. However, the regiochemistry for diazonium ions reacting with DNA bases is still under debate. Hence, density functional theory calculations involving S_N2 alkylation of guanine (Gua) by 14 diverse...

... Theory and PDE-constrained optimization. spectral element method Dynamic Density Functional Theory PDE-constrained optimization Maxwell Institute Graduate School in Analysis and its Applications EP/L016508/01 Scottish Funding Council 10.13039/501100000360 Heriot-Watt University...

... of the local effective temperature. All simulation data and source codes are made available to facilitate rapid scientific progress in the field of ultracold Fermi gases. quantum turbulence high-performance computing ultra-cold gases density functional theory National Science Center (NCN) UMO-2017/26/E...

.... Abstract This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and basics of density functional theory. In DFT-II, we focus on fundamentals of DFT...

... various molecules, despite their size and polarity, can insert into ionic crystals and form stable compounds without strong chemical interactions. molecule-solid hybrid materials high-pressure crystal structure prediction density functional theory planet interior National Science Foundation 10.13039...

... up to the six-body structure factor via density functional theory. We find that supercooling manifestly increases four-body correlations, akin to the two- and three-body case. However, at small wave numbers, we observe that the four-point structure of a liquid drastically changes upon supercooling...

... structure searching materials design ab-initio calculations density functional theory high-pressure phase transition On the other hand, machine-learning potential (MLP) has been a hot topic in computational physics and materials simulations [ 80 ] in recent years because a well-trained MLP can...

... electrical and thermal conductivities for various applications. aluminum metal matrix composite thermal conductivity reduced graphene oxide Maxwell model density functional theory Ministry of Human Resource Development 10.13039/501100004541 Correspondence address. School of Basic Sciences, Indian...

... Sr₃Fe₂ReO₉ phase has not been reported before. Based on a relaxed theoretical model that is consistent with the experimental images, density functional theory calculations are performed to determine the magnetic ground states and exchange parameters of the newly discovered...

...-cluster iterative triples (CC3) model can calculate J-couplings and with a high degree of accuracy, but are currently too computationally demanding to be performed on larger molecules, including many carbohydrates ( Krivdin 2021 ). Density functional theory (DFT) methods provide a good compromise between...

... tetraphenylporphyrin (FeTPP) were theoretically investigated using time-dependent density functional theory and density functional theory at the B3LYP/LANL2DZ level. The quantified FeTPP-based fluorescent sensor results revealed its excellent performance in discriminating different analytes. In the present work...

.... This is a significant advance on what has been achieved in the past, but still very much inferior to what is possible with infrared absorption or Raman spectroscopy on bulk specimens. Ziebarth et al. ( 2015 ) and Stoffers et al. ( 2015 ) performed first-principles calculations, using density functional theory (DFT...

... and electronic structure of low-dimensional materials. low-dimensional materials 1D atomic chains graph theory topological classification density functional theory Research Foundation of Guangdong University of Foreign Studies 10.13039/501100013089 2020A1515110843 In 1735, driven by the belief...

.... Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09 (Revision D.01), Gaussian, Inc., Wallingford CT, 2009 . 13 Y. Zhao , D. G. Truhlar , Theor. Chem. Acc. 2008 , 120 , 215 . 10.1007/s00214-007-0310-x Density functional theory Titanium n-butoxide derivative OH bridge...

... ]. In this study, we applied the Density Functional Theory (DFT) as implemented in Quantum ESPRESSO code [ 8 ] to compute the elastic properties of TiB₂Mo ceramic material. First-principles calculations were based on DFT with the generalized gradient approximation (GGA) parameterized by Perdew, Burke...

... unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited. Abstract This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease...

... Density functional theory calculation is applied to predict the stability constants for Eu³⁺ and Am³⁺ complexes in aqueous solution for molecular modelling of novel separation agents for minor actinides over lanthanides. The logarithm of experimental stability constants correlates...