Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.
about
A conceptual DFT study of the molecular properties of glycating carbonyl compoundsA unified set of experimental organometallic data used to evaluate modern theoretical methods.Density functional theory is straying from the path toward the exact functional.Density functional theory and hydrogen bonds: are we there yet?Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths.Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches.From Mechanistic Study to Chiral Catalyst Optimization: Theoretical Insight into Binaphthophosphepine-catalyzed Asymmetric Intramolecular [3 + 2] Cycloaddition.New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals.Toward the complete range separation of non-hybrid exchange-correlation functional.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.mBEEF: an accurate semi-local Bayesian error estimation density functional.Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.Insights into disilylation and distannation: sequence influence and ligand/steric effects on Pd-catalyzed difunctionalization of carbenes.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.Distance-including rigorous upper bounds and tight estimates for two-electron integrals over long- and short-range operators.Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures.Correlation functional in screened-exchange density functional theory procedures.Dynamics of excited state proton transfer in nitro substituted 10-hydroxybenzo[h]quinolines.Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors.Mononuclear or Dinuclear? Mechanistic Study of the Zinc-Catalyzed Oxidative Coupling of Aldehydes and Acetylenes.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case study.Halogen and Hydrogen Bonding between (N-Halogeno)-succinimides and Pyridine Derivatives in Solution, the Solid State and In Silico.Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals.How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods.Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes.Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough.A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol.Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.Synthesis and Characterization of a Soluble A-D-A Molecule Containing a 2D Conjugated Selenophene-Based Side Group for Organic Solar Cells.Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.Benchmarking of density functionals for a soft but accurate prediction and assignment of (1) H and (13)C NMR chemical shifts in organic and biological molecules.
P2860
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P2860
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.
description
2012 nî lūn-bûn
@nan
2012 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
name
Screened-exchange density func ...... istry and solid-state physics.
@ast
Screened-exchange density func ...... istry and solid-state physics.
@en
Screened-exchange density func ...... istry and solid-state physics.
@nl
type
label
Screened-exchange density func ...... istry and solid-state physics.
@ast
Screened-exchange density func ...... istry and solid-state physics.
@en
Screened-exchange density func ...... istry and solid-state physics.
@nl
prefLabel
Screened-exchange density func ...... istry and solid-state physics.
@ast
Screened-exchange density func ...... istry and solid-state physics.
@en
Screened-exchange density func ...... istry and solid-state physics.
@nl
P356
P1476
Screened-exchange density func ...... istry and solid-state physics.
@en
P304
16187-16191
P356
10.1039/C2CP42576A
P407
P577
2012-11-06T00:00:00Z