An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and 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.SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals.Hydrogenation of CO2 to Formic Acid with a Highly Active Ruthenium Acriphos Complex in DMSO and DMSO/WaterSilane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics.Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors.On the applicability of density functional theory to manganese-based complexes with catalytic activity toward water oxidation.NH3 Synthesis in the N2/H2 Reaction System using Cooperative Molecular Tungsten/Rhodium Catalysis in Ionic Hydrogenation: A DFT Study.Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory.Alternative Mechanistic Strategy for Enzyme Catalysis in a Ni-Dependent Lactate Racemase (LarA): Intermediate Destabilization by the Cofactor.How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol.Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions.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.Chiroptical properties of streptorubin B: the synergy between theory and experiment.Isolation of diborenes and their 90°-twisted diradical congeners.Kinetics and branching fractions of the hydrogen abstraction reaction from methyl butenoates by H atomsMN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactionsPerformance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energiesTest of the Transferability of the Specific Reaction Parameter Functional for H + Cu(111) to D + Ag(111)Application of DFT concepts to the study of the chemical reactivity of some resveratrol derivatives through the assessment of the validity of the “Koopmans in DFT” (KID) procedurePerformance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolitesThe INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case example
P2860
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P2860
An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.
description
2012 nî lūn-bûn
@nan
2012 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2012 թվականի հոտեմբերին 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
An improved and broadly accura ...... ions in chemistry and physics.
@ast
An improved and broadly accura ...... ions in chemistry and physics.
@en
An improved and broadly accura ...... ions in chemistry and physics.
@nl
type
label
An improved and broadly accura ...... ions in chemistry and physics.
@ast
An improved and broadly accura ...... ions in chemistry and physics.
@en
An improved and broadly accura ...... ions in chemistry and physics.
@nl
prefLabel
An improved and broadly accura ...... ions in chemistry and physics.
@ast
An improved and broadly accura ...... ions in chemistry and physics.
@en
An improved and broadly accura ...... ions in chemistry and physics.
@nl
P2860
P356
P1476
An improved and broadly accura ...... ions in chemistry and physics.
@en
P2860
P304
13171-13174
P356
10.1039/C2CP42025B
P407
P577
2012-10-01T00:00:00Z