scholarly article | Q13442814 |
P356 | DOI | 10.1063/1.4868117 |
P698 | PubMed publication ID | 24832335 |
P50 | author | Martin Head-Gordon | Q6775643 |
P2093 | author name string | Narbe Mardirossian | |
P2860 | cites work | Generalized Gradient Approximation Made Simple | Q25938998 |
Accurate and simple analytic representation of the electron-gas correlation energy | Q26778422 | ||
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Q26778446 | ||
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections | Q28300017 | ||
Systematic optimization of long-range corrected hybrid density functionals | Q29035841 | ||
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data | Q29397634 | ||
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set. | Q31028839 | ||
Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermoche | Q31172629 | ||
Advances in methods and algorithms in a modern quantum chemistry program package. | Q34556469 | ||
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics | Q35861141 | ||
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures. | Q39718353 | ||
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections | Q40296001 | ||
The Performance of Density Functionals for Sulfate-Water Clusters | Q40298295 | ||
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Q43084146 | ||
An assessment of theoretical methods for nonbonded interactions: comparison to complete basis set limit coupled-cluster potential energy curves for the benzene dimer, the methane dimer, benzene-methane, and benzene-H2S. | Q43290242 | ||
Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria. | Q45944147 | ||
Long-range corrected double-hybrid density functionals. | Q45983203 | ||
A systematic CCSD(T) study of long-range and noncovalent interactions between benzene and a series of first- and second-row hydrides and rare gas atoms | Q46141525 | ||
Effects of heteroatoms on aromatic pi-pi interactions: benzene-pyridine and pyridine dimer | Q46170059 | ||
ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy | Q46357133 | ||
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters. | Q46487582 | ||
Semiempirical GGA-type density functional constructed with a long-range dispersion correction. | Q51629241 | ||
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory | Q57402182 | ||
Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical Methods | Q57402199 | ||
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics | Q57402201 | ||
Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3 | Q57402234 | ||
A new parametrization of exchange–correlation generalized gradient approximation functionals | Q57566106 | ||
New generalized gradient approximation functionals | Q57566107 | ||
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries | Q58176506 | ||
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions | Q58201162 | ||
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs | Q58445407 | ||
P433 | issue | 18 | |
P407 | language of work or name | English | Q1860 |
P304 | page(s) | 18A527 | |
P577 | publication date | 2014-05-01 | |
P1433 | published in | Journal of Chemical Physics | Q900472 |
P1476 | title | Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections. | |
P478 | volume | 140 |
Q57250392 | Advances in molecular quantum chemistry contained in the Q-Chem 4 program package |
Q40857089 | An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen |
Q57155445 | Chiral Separation via Molecular Sieving: A Computational Screening of Suitable Functionalizations for Nanoporous Graphene |
Q47857870 | Computational Chemistry: The Fate of Current Methods and Future Challenges |
Q57742416 | Computerchemie: das Schicksal aktueller Methoden und zukünftige Herausforderungen |
Q46549149 | Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package. |
Q51350608 | Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules. |
Q89362963 | Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional |
Q50653836 | Time-dependent quantum simulation of coronene photoemission spectra. |
Q62111835 | Vanadium(V) oxide clusters synthesized by sublimation from bulk under fully inert conditions |