Kinetics of radical-molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?

(2013) Ł. M. Mentel et al.   Journal of Chemical Theory and Computation

A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity

(2013) Annia Galano et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules

(2013) Silvia A. Martins et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

(2012) Giuseppe Felice Mangiatordi et al.   Journal of Chemical Theory and Computation

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

Influence of the Environment on the Protective Effects of Guaiacol Derivatives against Oxidative Stress: Mechanisms, Kinetics, and Relative Antioxidant Activity

(2012) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the peroxyl scavenging activity of hydroxycinnamic acid derivatives: mechanisms, kinetics, and importance of the acid–base equilibrium

(2012) Jorge Rafael León-Carmona et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds

(2010) António J. M. Ribeiro et al.   Journal of Chemical Theory and Computation

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values

(2009) Juan Raul Alvarez-Idaboy et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Benchmark Calculation of the Reaction Barrier Height for Hydrogen Abstraction by the Hydroperoxyl Radical from Methane. Implications for CnH2n+2wheren= 2 → 4

(2008) Jorge Aguilera-Iparraguirre et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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 Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS