We benchmark the rSCAN and rSCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance (NMR) magnetic shieldings predicted by Density Functional Theory (DFT) to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant improvement in accuracy is achieved compared to the Generalised Gradient Approximation (GGA) at a marginally higher computational cost. When using rSCAN or rSCAN, the correlation coefficient between computationally predicted and experimental values approaches the theoretically expected value of -1 while reducing the deviation, allowing more accurate and reliable spectrum assignments of complex compounds in experimental investigations.
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http://dx.doi.org/10.1039/d4fd00142g | DOI Listing |
Chem Mater
November 2024
Department of Materials, Oxford University, Oxford OX1 3PH, U.K.
Phys Chem Chem Phys
November 2024
Materials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh.
Potassium germanium chloride (KGeCl) has emerged as a promising contender for use as an absorber material for lead-free perovskite solar cells (PSCs), offering significant potential in this domain. In this study, we conducted a density functional theory (DFT) investigation to analyze and assess the structural, electronic, thermomechanical, and optical characteristics of the cubic KGeCl absorber. The positive phonon dispersion curve confirmed the dynamical stability of KGeCl.
View Article and Find Full Text PDFFaraday Discuss
January 2025
Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, UK.
We benchmark the rSCAN and rSCAN exchange-correlation functionals by comparing the Nuclear Magnetic Resonance (NMR) magnetic shieldings predicted by Density Functional Theory (DFT) to experimentally observed chemical shifts of halide and oxide inorganic compounds. Significant improvement in accuracy is achieved compared to the Generalised Gradient Approximation (GGA) at a marginally higher computational cost. When using rSCAN or rSCAN, the correlation coefficient between computationally predicted and experimental values approaches the theoretically expected value of -1 while reducing the deviation, allowing more accurate and reliable spectrum assignments of complex compounds in experimental investigations.
View Article and Find Full Text PDFJ Chem Theory Comput
September 2024
College of Energy, Soochow Institute for Energy and Materials InnovationS (SIEMIS), Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou 215006, China.
Comprehending the structure and dynamics of water is crucial in various fields, such as water desalination, ion separation, electrocatalysis, and biochemical processes. While reported works show that the molecular dynamics (AIMD) can accurately portray water's structure, the artificial high temperature (AHT) from 120 to 30 K is needed to mimic the quantum nature of hydrogen-bond network from GGA, metaGGA to hybrid functionals. The AHT proves to be an inadequate approach for systems involving aqueous multiphase mixtures, such as water-solid interfaces and aqueous solutions.
View Article and Find Full Text PDFJ Clin Nurs
July 2024
College of Nursing, Washington State University, Spokane, Washington, USA.
Aim: To determine the association between nurse and institutional characteristics and perceived professional nurse knowledge and self-efficacy of reporting child abuse and neglect.
Design: A sample of N = 166 nurses were recruited to respond to the Reporting of Suspected Child Abuse and Neglect (RSCAN) survey.
Methods: A multiple linear regression examined whether nurse characteristics and institutional characteristics were associated with the two RSCAN survey domain scores.
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