(Q48832623)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

title

Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methods (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

main subject

computational benchmark

1 reference

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

J R Alvarez-Idaboy

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

author name string

Juan Raúl Alvarez-Idaboy

series ordinal

2

1 reference

16 February 2018

http://europepmc.org/abstract/MED/25142611

publication date

21 August 2014

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computational Chemistry

13 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

volume

35

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

issue

28

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

page(s)

2019-2026

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

13 March 2020

cites work

1 reference

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

21 January 2018

1 reference

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

21 January 2018

1 reference

Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4.

21 January 2018

1 reference

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

21 January 2018

1 reference

Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space

21 January 2018

1 reference

Modeling the kinetics of bimolecular reactions

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

The Activated Complex in Chemical Reactions

21 January 2018

1 reference

Some applications of the transition state method to the calculation of reaction velocities, especially in solution

21 January 2018

1 reference

Über die von der molekularkinetischen Theorie der Wärme geforderte Bewegung von in ruhenden Flüssigkeiten suspendierten Teilchen

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

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

21 January 2018

1 reference

Development of density functionals for thermochemical kinetics

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Systematic optimization of long-range corrected hybrid density functionals

21 January 2018

1 reference

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

21 January 2018

1 reference

Semiempirical hybrid density functional with perturbative second-order correlation

21 January 2018

1 reference

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

21 January 2018

1 reference

Formation and reactivity of the amino radical

21 January 2018

1 reference

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

21 January 2018

1 reference

Density Functionals with Broad Applicability in Chemistry

21 January 2018

1 reference

Incorporation of quantum effects in generalized-transition-state theory

21 January 2018

1 reference

A general small-curvature approximation for transition-state-theory transmission coefficients

21 January 2018

1 reference

Current status of transition-state theory

21 January 2018

1 reference

Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions

21 January 2018

1 reference

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

1 reference

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

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

21 January 2018

1 reference

Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds

21 January 2018

1 reference

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

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.23715

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25142611%20AND%20SRC:MED&resulttype=core&format=json

13 March 2020

DBLP publication ID

journals/jcc/GalanoA14

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference