Cargando…

Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights

[Image: see text] To better understand the thermochemical kinetics and mechanism of a specific chemical reaction, an accurate estimation of barrier heights (forward and reverse) and reaction energies is vital. Because of the large size of reactants and transition state structures involved in real-li...

Descripción completa

Detalles Bibliográficos
Autores principales:	Santra, Golokesh, Calinsky, Rivka, Martin, Jan M. L.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9393870/ https://www.ncbi.nlm.nih.gov/pubmed/35930677 http://dx.doi.org/10.1021/acs.jpca.2c03922

Ejemplares similares

Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
por: Santra, Golokesh, et al.
Publicado: (2022)

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case
por: Santra, Golokesh, et al.
Publicado: (2021)

Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals
por: Prokopiou, Georgia, et al.
Publicado: (2022)

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
por: Santra, Golokesh, et al.
Publicado: (2019)

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
por: Santra, Golokesh, et al.
Publicado: (2021)

Pure and Hybrid SCAN, rSCAN, and r(2)SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
por: Santra, Golokesh, et al.
Publicado: (2021)

A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States
por: Mester, Dávid, et al.
Publicado: (2021)

Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States
por: Mester, Dávid, et al.
Publicado: (2021)

Diversity and Postzygotic Evolution of the Mitochondrial Genome in Hybrids of Saccharomyces Species Isolated by Double Sterility Barrier
por: Szabó, Adrienn, et al.
Publicado: (2020)

Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n-Alkane Chains
por: Santra, Golokesh, et al.
Publicado: (2022)

Hybrid IoT Cyber Range
por: Balto, Karl Edvard, et al.
Publicado: (2023)

Application of Hybrid Membrane Processes Coupling Separation and Biological or Chemical Reaction in Advanced Wastewater Treatment
por: Molinari, Raffaele, et al.
Publicado: (2020)

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
por: Egger, David A., et al.
Publicado: (2014)

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
por: Manzer, Samuel F., et al.
Publicado: (2014)

Breaking the Hybrid–Species Barrier
por: Shields, Robert
Publicado: (2011)

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions
por: Spiekermann, Kevin, et al.
Publicado: (2022)

Hybrid height and slope figuring method for grazing-incidence reflective optics
por: Wang, Tianyi, et al.
Publicado: (2023)

Accurate Spectral Properties within Double-Hybrid Density Functional Theory: A Spin-Scaled Range-Separated Second-Order Algebraic-Diagrammatic Construction-Based Approach
por: Mester, Dávid, et al.
Publicado: (2022)

Constructing Antifouling Hybrid Membranes with Hierarchical Hybrid Nanoparticles for Oil-in-Water Emulsion Separation
por: Zhao, Xueting, et al.
Publicado: (2019)

Towards a barrier height benchmark set for biologically relevant systems
por: Kromann, Jimmy C., et al.
Publicado: (2016)

Long-range hybrid wedge plasmonic waveguide
por: Zhang, Zhonglai, et al.
Publicado: (2014)

Hybrid double-valve replacement
por: Felmly, Lloyd M., et al.
Publicado: (2020)

Exploring Avenues beyond Revised DSD Functionals: II. Random-Phase Approximation and Scaled MP3 Corrections
por: Santra, Golokesh, et al.
Publicado: (2021)

Hybrid and Mixed Matrix Membranes for Separations from Fermentations
por: Davey, Christopher John, et al.
Publicado: (2016)

Fitness benefits of loss of heterozygosity in Saccharomyces hybrids
por: Lancaster, Samuel M., et al.
Publicado: (2019)

Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons
por: Li, Hanwei, et al.
Publicado: (2021)

Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
por: Zhao, Qing, et al.
Publicado: (2019)

Quantitative trait locus analysis of heterosis for plant height and ear height in an elite maize hybrid zhengdan 958 by design III
por: Li, Hongjian, et al.
Publicado: (2017)

Grafting from a Hybrid DNA–Covalent Polymer by the Hybridization Chain Reaction
por: Noteborn, Willem E. M., et al.
Publicado: (2018)

Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals
por: Barone, Vincenzo, et al.
Publicado: (2020)

Understanding and overcoming hybrid lethality in seed and seedling stages as barriers to hybridization and gene flow
por: He, Hai, et al.
Publicado: (2023)

Time-to-pulse height converter of wide range
por: Fischer, J, et al.
Publicado: (1960)

Commentary: Hybrid double-valve cardiac surgery: Less time at the pump in a complex setting
por: Romano, Matthew A.
Publicado: (2020)

Hybridization and pre-zygotic reproductive barriers in Plasmodium
por: Ramiro, Ricardo S., et al.
Publicado: (2015)

Hybrid paper sheets with improved barrier properties
por: SÖZ, Çağla
Publicado: (2021)

Transcriptome Analysis by RNA–Seq Reveals Genes Related to Plant Height in Two Sets of Parent-hybrid Combinations in Easter lily (Lilium longiflorum)
por: Howlader, Jewel, et al.
Publicado: (2020)

Measurement of the two track separation capability of hybrid pixel sensors
por: Muñoz, F J, et al.
Publicado: (2017)

Influence of an Inorganic Interlayer on Exciton Separation in Hybrid Solar Cells
por: Armstrong, Claire L., et al.
Publicado: (2015)

Genome and transcriptome evolve separately in recently hybridized Trichosporon fungi
por: Sriswasdi, Sira, et al.
Publicado: (2019)

Oligonucleotide hybridization with magnetic separation assay for multiple SNP phasing
por: Lee Yu, Henson L., et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_k6ce5btjf61osutq7oscnd9b0a