相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis
Ke Yang et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Mindless DFT Benchmarking
Martin Korth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Can the Hybrid Meta GGA and DFT-D Methods Describe the Stacking Interactions in Conjugated Polymers?
Ahmed Dkhissi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Why Is the Suzuki-Miyaura Cross-Coupling of sp3 Carbons in α-Bromo Sulfoxide Systems Fast and Stereoselective? A DFT Study on the Mechanism
Christophe Gourlaouen et al.
JOURNAL OF ORGANIC CHEMISTRY (2009)
Mechanism of BINOL-Phosphoric Acid-Catalyzed Strecker Reaction of Benzyl Imines
Luis Simon et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Theoretical thermodynamics for large molecules: Walking the thin line between accuracy and computational cost
Tobias Schwabe et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Enantioselective oxazaborolidinium-catalyzed Diels-Alder reactions without CH center dot center dot center dot center dot O hydrogen bonding
Michael N. Paddon-Row et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Sources of error in DFT computations of C-C bond formation thermochemistries: pi ->sigma transformations and error cancellation by DFT methods
Susan N. Pieniazek et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution
Brian R. White et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Multireference model chemistries for thermochemical kinetics
Oksana Tishchenko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Zn coordination chemistry: Development of benchmark suites for geometries, dipole moments, and bond dissociation energies and their use to test and validate density functionals and molecular orbital theory
Elizabeth A. Amin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory
Gabor I. Csonka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Structure-directed reversion in the π-facial stereoselective alkylation of chiral bicyclic lactams
Ignacio Soteras et al.
JOURNAL OF ORGANIC CHEMISTRY (2008)
How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions?
Ekaterina I. Izgorodina et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Computing reliable energetics for conjugate addition reactions
Tibor Andras Rokob et al.
ORGANIC LETTERS (2007)
Gaussian-4 theory using reduced order perturbation theory
Larry A. Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Behavior of density functionals with respect to basis set. VI. Truncation of the correlation consistent basis sets
Brian P. Prascher et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
Danylo Kats et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
How accurate are DFT treatments of organic energies?
Matthew D. Wodrich et al.
ORGANIC LETTERS (2007)
How to compute isomerization energies of organic molecules with quantum chemical methods
Stefan Grimme et al.
JOURNAL OF ORGANIC CHEMISTRY (2007)
Gaussian-4 theory
Larry A. Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Mechanism of metal chloride-promoted Mukaiyama aldol reactions
Chiong Teck Wong et al.
JOURNAL OF ORGANIC CHEMISTRY (2007)
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
Stefan Grimme et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2007)
Relative energy computations with approximate density functional theory - A caveat!
Peter R. Schreiner
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
Density functionals for noncovalent interaction energies of biological importance
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Stereoelectronic substituent effects in saturated main group molecules: Severe problems of current Kohn-Sham density functional theory
S. Grimme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
A density functional that accounts for medium-range correlation energies in organic chemistry
Yan Zhao et al.
ORGANIC LETTERS (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
Amir Karton et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Dienamine catalysis:: Organocatalytic asymmetric γ-amination of α,β unsaturated aldehydes
Slren Bertelsen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Understanding the origins of remote asymmetric induction in the boron aldol reactions of β-alkoxy methyl ketones
Robert S. Paton et al.
ORGANIC LETTERS (2006)
Assessment of density functionals for π systems:: Energy differences between cumulenes and poly-ynes;: Proton affinities, bond length alternation, and torsional potentials of conjugated polyenes;: and proton affinities of conjugated Shiff bases
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences
Peter R. Schreiner et al.
ORGANIC LETTERS (2006)
Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals
Matthew D. Wodrich et al.
ORGANIC LETTERS (2006)
High-accuracy extrapolated ab initio thermochemistry.: II.: Minor improvements to the protocol and a vital simplification
Yannick J. Bomble et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Diels-Alder reactions of cyclopentadiene and 9,10-dimethylanthracene with cyanoalkenes: The performance of density functional theory and Hartree-Fock calculations for the prediction of substituent effects
GO Jones et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Benchmark study of DFT functionals for late-transition-metal reactions
MM Quintal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Behavior of density functionals with respect to basis set. 3. Basis set superposition error
NX Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Density functional study of enantioselectivity in the 2-methylproline-catalyzed α-alkylation of aldehydes
AP Fu et al.
JOURNAL OF ORGANIC CHEMISTRY (2006)
Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
Stefan Grimme
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Progressive systematic underestimation of reaction energies by the B3LYP model as the number of C-C bonds increases: Why organic chemists should use multiple DFT models for calculations involving polycarbon hydrocarbons
CE Check et al.
JOURNAL OF ORGANIC CHEMISTRY (2005)
Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study
GT de Jong et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Evaluation of functionals O3LYP, KMLYP, and MPW1K in comparison to B3LYP for selected transition-metal compounds
T Strassner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F):: A surprising shortcoming of density functional theory
EI Izgorodina et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Theoretical studies of stereoselectivities of intramolecular aldol cyclizations catalyzed by amino acids
FR Clemente et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Computational studies of the thermal fragmentation of P-arylphosphiranes: Have arylphosphinidenes been generated by this method?
WH Lam et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Behaviour of density functionals with respect to basis set: II. Polarization consistent basis sets
NX Wang et al.
MOLECULAR PHYSICS (2005)
How well can new-generation density functional methods describe stacking interactions in biological systems?
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Enthalpies of formation from B3LYP calculations
P Winget et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
The performance of the Handy/Cohen functionals, OLYP and O3LYP, for the computation of hydrocarbon pericyclic reaction activation barriers
VA Guner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
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
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
HEAT:: High accuracy extrapolated ab initio thermochemistry
A Tajti et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Theoretical study on the selectivity of asymmetric sulfur ylide epoxidation reaction
MA Silva et al.
ORGANIC LETTERS (2004)
A computational model relating structure and reactivity in enantioselective oxidations of secondary alcohols by (-)-sparteine-PdII complexes
RJ Nielsen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Tests of second-generation and third-generation density functionals for thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
A model for double asymmetric induction in the stereocontrolled reduction of glycosyl α-ketoesters with oxazaborolidines
W Harb et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
The behavior of density functionals with respect to basis set. I. The correlation consistent basis sets
NX Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A standard set of pericyclic reactions of hydrocarbons for the benchmarking of computational methods: The performance of ab initio, density functional, CASSCF, CASPT2, and CBS-QB3 methods for the prediction of activation barriers, reaction energetics, and transition state geometries
V Guner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Density functional study on the mechanism of bicyclic guanidine-catalyzed Strecker reaction
J Li et al.
JOURNAL OF ORGANIC CHEMISTRY (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Assessment of the OLYP and O3LYP density functionals for first-row transition metals
J Baker et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The azulene-to-naphthalene rearrangement revisited: a DFT study of intramolecular and radical-promoted mechanisms
RW Alder et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Novel pathways for oxygen insertion into unactivated C-H bonds by dioxiranes.: Transition structures for stepwise routes via radical pairs and comparison with the concerted pathway
M Freccero et al.
JOURNAL OF ORGANIC CHEMISTRY (2003)
Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger-Chen-Iafrate-Savin model
J Toulouse et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Assessment of the Handy-Cohen optimized exchange density functional for organic reactions
J Baker et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Reaction between N-alkylhydroxylamines and chiral enoate esters:: More experimental evidence for a cycloaddition-like process, a rationale based on DFT theoretical calculations, and stereoselective synthesis of new enantiopure β-amino acids
AG Moglioni et al.
JOURNAL OF ORGANIC CHEMISTRY (2002)
A density-functional study of the mechanism for the diastereoselective epoxidation of chiral allylic alcohols by the titanium peroxy complexes
M Cui et al.
JOURNAL OF ORGANIC CHEMISTRY (2002)
Direct evaluation of secondary orbital interactions in the Diels-Alder reaction between cyclopentadiene and maleic anhydride
A Arrieta et al.
JOURNAL OF ORGANIC CHEMISTRY (2001)
How well can hybrid density functional methods predict transition state geometries and barrier heights?
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
New generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
