Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions (original) (raw)
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
Nathan Schultz
Journal of Chemical Theory and Computation, 2006
View PDFchevron_right
Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
Donald Truhlar
Journal of Chemical Theory and …, 2008
View PDFchevron_right
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and …
Donald Truhlar
The Journal of Physical Chemistry A, 2004
View PDFchevron_right
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 †
Gershom Jan Martin, Alex Tarnopolsky, Dr. Amir Karton
The Journal of Physical Chemistry A, 2008
View PDFchevron_right
Development of density functionals for thermochemical kinetics
Daniel Boese
The Journal of Chemical Physics, 2004
View PDFchevron_right
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Donald Truhlar
The Journal of chemical physics, 2006
View PDFchevron_right
Tests of second-generation and third-generation density functionals for thermochemical kinetics
Donald Truhlar
Phys. Chem. Chem. Phys., 2004
View PDFchevron_right
Assessment of a New Hybrid Functional on Thermochemistry, Metal-ligand Bonding and Reaction Barriers
Emil Proynov
View PDFchevron_right
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Donald Truhlar
Physical Chemistry Chemical Physics - PHYS CHEM CHEM PHYS, 2005
View PDFchevron_right
Development and assessment of a new hybrid density functional model for thermochemical kinetics
Donald Truhlar
… Journal of Physical Chemistry A, 2004
View PDFchevron_right
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Donald Truhlar
The Journal of chemical physics, 2005
View PDFchevron_right
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two …
Donald Truhlar
Theoretical Chemistry Accounts: Theory, …, 2008
View PDFchevron_right
Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
Donald Truhlar
The Journal of Physical …, 2004
View PDFchevron_right
Comparison of the performance of exact-exchange-based density functional methods Comparison of the performance of exact-exchange-based density functional methods
Emil Proynov
View PDFchevron_right
Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures
Dr. Amir Karton
View PDFchevron_right
Multireference Model Chemistries for Thermochemical Kinetics
Jingjing Zheng
Journal of Chemical Theory …, 2008
View PDFchevron_right
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Kevin Riley
Journal of Chemical Theory and Computation, 2007
View PDFchevron_right
Density functionals with broad applicability in chemistry
Donald Truhlar
Accounts of chemical research, 2008
View PDFchevron_right
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems
William Goddard
The Journal of Chemical Physics, 2005
View PDFchevron_right
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song
Chemical Physics, 2007
View PDFchevron_right
Benchmark test of a dispersion corrected revised Tao–Mo semilocal functional for thermochemistry, kinetics, and noncovalent interactions of molecules and solids
Prasanjit Samal
The Journal of Chemical Physics
View PDFchevron_right
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
Donald Truhlar
Journal of Chemical Theory and Computation, 2011
View PDFchevron_right
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
Vladan Stevanovic
Physical Review B, 2012
View PDFchevron_right
Robust and affordable multicoefficient methods for thermochemistry and thermochemical kinetics: the MCCM/3 suite and SAC/3
Donald Truhlar
The Journal of Physical Chemistry A, 2003
View PDFchevron_right
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
Markus Reiher
Journal of Chemical Theory and Computation, 2014
View PDFchevron_right
Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation Energy
Stefan Vuckovic
Journal of Chemical Theory and Computation, 2019
View PDFchevron_right
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
Lars Goerigk
ChemPhysChem, 2011
View PDFchevron_right
A density functional that accounts for medium-range correlation energies in organic chemistry
Donald Truhlar
Organic letters, 2006
View PDFchevron_right
Double-Hybrid Functionals for Thermochemical Kinetics
Alex Tarnopolsky
The Journal of Physical Chemistry A, 2008
View PDFchevron_right
A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
Gershom Martin
The Journal of Chemical Physics
View PDFchevron_right
Seeking for Reliable Double-Hybrid Density Functionals without Fitting Parameters: The PBE0-2 Functional
Jeng-Da Chai
View PDFchevron_right
Calculation of chemical reaction energies using the AM05 density functional
Ann Mattsson
Journal of Computational Chemistry, 2010
View PDFchevron_right
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Kyuho Lee
Journal of Chemical Theory and Computation, 2009
View PDFchevron_right
Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals
PRAGYA VERMA
Physical chemistry chemical physics : PCCP, 2015
View PDFchevron_right
The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics
Nathan Deyonker
Progress in Theoretical Chemistry and Physics, 2009
View PDFchevron_right