Origins of the unphysical noncovalent interaction energy curves obtained with the 2011 and 2012 Minnesota density functionals DOI
Feng Yu

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(21)

Published: June 5, 2024

With the noncovalent interaction energy curves of methane dimer [(CH4)2], we have clarified two different origins unphysical obtained with Minnesota density functionals M11-L, MN12-L, and MN12-SX. For M11-L functional, inflection point on (CH4)2 curve originates from inclusion long-range exchange. As to MN12-L MN12-SX functionals, lack smoothness restraints results in points corresponding curves. a result, exchange are as important dispersion corrections for map surfaces reasonably. Moreover, very highly parameterized suggested investigating surfaces.

Language: Английский

Capturing and Sensing the Toxic Volatile Pollutants SO2, NO2, and O3 From Fireworks Using Modified Graphene Oxide – Insights from First Principle Calculations DOI Open Access

J. Anupama Sekar,

R. Ramasamy, Rajadurai Vijay Solomon

et al.

Advanced Theory and Simulations, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 7, 2025

Abstract Despite the captivating and colorful fireworks displays in sky, their immediate emissions significantly contribute to airborne pollutants troposphere, particularly trace metals carbonaceous species size‐segregated aerosols. These release harmful gases like SO 2 , NO O 3 which pose serious health risks. Therefore, tracing trapping these toxic volatile (TVPs) is crucial for addressing air pollution concerns. Graphene oxide (GO), known its advanced sensing capabilities, an ideal material due oxygen functional groups, hydroxyl (─OH) epoxy groups (─O), enhance adsorption properties. This study investigates behavior of ─O ─OH functionalized GO toward common TVPs found (SO ) from a computational perspective. The most stable orientation with high energy has been determined through surface stability electronic property analyses. Further investigation into charge density transfer, electrical conductivity, recovery time provides deeper insights material's effectiveness. research emphasizes importance removal during festival emissions, highlighting potential improving quality control such events.

Language: Английский

Citations

0
Untangling Sources of Error in the Density-Functional Many-Body Expansion DOI
Dustin R. Broderick, John M. Herbert

The Journal of Physical Chemistry Letters, Journal Year: 2025, Volume and Issue: unknown, P. 2793 - 2799

Published: March 7, 2025

The many-body expansion provides a framework for data-driven applications of electronic structure theory, including parametrization classical force fields and machine learning. However, we demonstrate that its use significantly amplifies quadrature grid errors when modern density-functional approximations are employed. Standard grids work well in conventional calculations result runaway error accumulation used with the expansion. At same time, delocalization is also exacerbated, leading to exaggerated estimates nonadditive n-body interactions. This illustrated anion–water clusters using SCAN, r2SCAN, ωB97X-V ωB97M-V functionals. By employing dense grids, inherent self-interaction exposed, which can then be mitigated variety other strategies.

Language: Английский

Citations

0
Ensemble Generalization of the Perdew–Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking DOI Creative Commons
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte

et al.

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: 20(16), P. 7144 - 7154

Published: Aug. 14, 2024

The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, the PZ-SIC well-known sometimes break molecular symmetries. An example of this benzene molecule, for which predicts a symmetry-broken electron and geometry, since method does not describe two possible Kekulé structures on even footing, leading local minima [Lehtola et al.

Language: Английский

Citations

2
Capturing and Sensing the Toxic Volatile Pollutants So2, No2 and O3 from Firecrackers Using Modified Graphene Oxide - Insights from First Principle Calculations DOI

J. Anupama Sekar,

Rohith Ramasamy,

Vijay Solomon R

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0
Origins of the unphysical noncovalent interaction energy curves obtained with the 2011 and 2012 Minnesota density functionals DOI
Feng Yu

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(21)

Published: June 5, 2024

With the noncovalent interaction energy curves of methane dimer [(CH4)2], we have clarified two different origins unphysical obtained with Minnesota density functionals M11-L, MN12-L, and MN12-SX. For M11-L functional, inflection point on (CH4)2 curve originates from inclusion long-range exchange. As to MN12-L MN12-SX functionals, lack smoothness restraints results in points corresponding curves. a result, exchange are as important dispersion corrections for map surfaces reasonably. Moreover, very highly parameterized suggested investigating surfaces.

Language: Английский

Citations

0