Research graph
References from Benchmarking DFT for Chain-Length and Water Effects in Thermal Conia–Ene Cyclization. Local targets link to admitted publications; unresolved targets remain external evidence.
The Thermal Cyclisation of Unsaturated Carbonyl Compounds
10.1055/s-1975-23652 · 1975 · External reference
An Iridium-Catalyzed Conia-ene Reaction for the Diastereo- and Enantioselective Synthesis of Complex Ring Systems
10.1002/ange.6718169 · 2026 · External reference
Gold-Catalyzed Conia-Ene Cyclization/Aza-Michael Addition Cascades: Access to Indolinylazepinone PNPs with Anticancer Activity
10.1021/acs.joc.5c00625 · 2025 · External reference
Conia-Ene Cyclization of Pyrazolones with o -Alkynyl Aldehydes: A Strategic Shift from Classical Condensation to Spiroannulation
10.1021/acs.orglett.5c05162 · 2026 · External reference
A gold(iii)-catalyzed Conia-ene reaction for the direct synthesis of substituted pyrroles from β-ketopropargyl amines
10.1039/d5ob01665g · 2026 · External reference
Indium-catalyzed Conia-ene reaction for alkaloid synthesis
10.1351/pac-con-08-07-14 · 2009 · External reference
Total Synthesis of Biologically Active Natural Products Based on Highly Selective Synthetic Methodologies
10.1248/cpb.c14-00474 · 2014 · External reference
Syntheses of DiverseNatural Products via Dual-Mode Lewis Acid Induced Cascade Cyclization Reactions
10.1055/s-0036-1588777 · 2017 · External reference
Applications of Conia-ene reaction in total synthesis of natural products
10.1016/j.tet.2025.134901 · 2025 · External reference
Recent advances towards catalytic asymmetric Conia-ene-type reactions
10.1016/j.cclet.2020.08.012 · 2021 · External reference
Thermolyse et photolyse de cétones non saturées─IX
10.1016/s0040-4020(01)90982-2 · 1968 · External reference
Sur la thermocyclisation de cetones d-ethyleniques en cyclohexanones
10.1016/s0040-4039(01)94341-2 · 1972 · External reference
Addition of Metal Enolate Derivatives to Unactivated Carbon-Carbon Multiple Bonds
10.1021/cr800420x · 2010 · External reference
Intramolecular Carbostannation Reaction of Active Methine Compounds with an Unactivated C-C p-Bond Mediated by SnCl4 -Et3N
10.1021/jo000784z · 2000 · External reference
Base-promoted Conia-ene cyclization of propargyl amides
10.1039/d3ob01107k · 2023 · External reference
Gold(I)-Catalyzed Conia-Ene Reaction of β-Ketoesters with Alkynes
10.1021/ja049487s · 2004 · External reference
Enantioselective Cyclizations of Silyloxyenynes Catalyzed by Cationic Metal Phosphine Complexes
10.1021/ja210388g · 2012 · External reference
Silver-Free Two-Component Approach in Gold Catalysis: Activation of [LAuCl] Complexes with Derivatives of Copper, Zinc, Indium, Bismuth, and Other Lewis Acids
10.1002/chem.201304831 · 2014 · External reference
Efficient Formation of Ring Structures Utilizing Multisite Activation by Indium Catalysis
10.1021/ja805657h · 2008 · External reference
Catalytic Intramolecular Ketone Alkylation with Olefins by Dual Activation
10.1002/ange.201507741 · 2015 · External reference
In(OTf)3 -Catalyzed One-Pot Tandem Mannich and Conia-Ene Cyclization Reaction of N -Propargyl Amido Alcohols with 1,3-Dicarbonyl Compounds: An Approach To Construct Tetrahydro-1 H -pyrrolo[2,1- a ]isoindolone-1,1-dicarboxylate and Its Application
10.1021/acs.joc.9b02686 · 2020 · External reference
Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions
10.1021/ct300329h · 2012 · External reference
Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(P t Bu3)2 to Ar-OSO2 R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(i Pr)(t Bu2)]2
10.1021/om501199t · 2015 · External reference
London dispersion helps refine steric a-values: Dispersion energy donor scales
10.1021/jacs.1c09222 · 2021 · External reference
Supramolecular Catalysis in Metal-Ligand Cluster Hosts
10.1021/cr4001226 · 2015 · External reference
Confined Acid-Catalyzed Asymmetric Carbonyl-Ene Cyclization
10.1021/jacs.5b09484 · 2015 · External reference
Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction
10.1038/s41929-025-01350-5 · 2025 · External reference
Exploring the potential energy surface for proton transfer in acetylacetone
10.1016/j.chemphys.2004.07.030 · 2004 · External reference
DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics
10.1021/ct300338y · 2012 · External reference
Ab initio calculation of proton barrier and binding energy of the (H2O)OH- complex
10.1016/s0166-1280(02)00066-0 · 2002 · External reference
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry**
10.1002/anie.202205735 · 2022 · External reference
Good Practices in Database Generation for Benchmarking Density Functional Theory
10.1002/wcms.1737 · 2025 · External reference
The role of the basis set: Assessing density functional theory
10.1063/1.1589004 · 2003 · External reference
Gaussian basis sets for molecular applications
10.1002/qua.24355 · 2013 · External 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
10.1021/jp810292n · 2009 · External reference
10.1002/9780470143599
10.1002/9780470143599 · 1969 · External reference
Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem
10.1002/qua.560140504 · 1978 · External reference
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
10.1063/1.443164 · 1982 · External reference
An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations
10.1063/1.455269 · 1988 · External reference
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
10.1063/1.455827 · 1989 · External reference
Self-consistent molecular-orbital methods. ix. an extended gaussian-type basis for molecular-orbital studies of organic molecules
10.1063/1.1674902 · 1971 · External reference
Self-consistent molecular orbital methods. xii. further extensions of gaussian-type basis sets for use in molecular orbital studies of organic molecules
10.1063/1.1677527 · 1972 · External reference
The influence of polarization functions on molecular orbital hydrogenation energies
10.1007/bf00533485 · 1973 · External reference
Quadratic configuration interaction. A general technique for determining electron correlation energies
10.1063/1.453520 · 1987 · External reference
Estimating the Complete Basis Set Extrapolation Error through Random Walks
10.1021/acs.jpclett.5c00749 · 2025 · External reference
Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
10.1021/acs.jctc.2c00426 · 2022 · External reference
Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies
10.1063/5.0011674 · 2020 · External reference
Generalized Gradient Approximation Made Simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
10.1103/physrevlett.78.1396 · 1997 · External reference
Effect of the damping function in dispersion corrected density functional theory
10.1002/jcc.21759 · 2011 · External reference
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
10.1103/physrevb.46.6671 · 1992 · External reference
Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
10.1103/physrevb.48.4978.2 · 1993 · External reference
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
10.1063/1.2370993 · 2006 · External reference
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
10.1063/1.3382344 · 2010 · External reference
An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
10.1039/c2cp42025b · 2012 · External reference
MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
10.1021/acs.jctc.5b01082 · 2016 · External reference
Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
10.1103/physrevlett.91.146401 · 2003 · External reference
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
10.1103/physrevb.37.785 · 1988 · External reference
Density-functional thermochemistry. III. The role of exact exchange
10.1063/1.464913 · 1993 · External reference
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
10.1021/j100096a001 · 1994 · External reference
Toward reliable density functional methods without adjustable parameters: The PBE0 model
10.1063/1.478522 · 1999 · External reference
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
10.1073/pnas.0308730100 · 2004 · External reference
Toward reliable adiabatic connection models free from adjustable parameters
10.1016/s0009-2614(97)00651-9 · 1997 · External reference
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
10.1063/1.475428 · 1998 · External reference
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
10.1063/1.1412605 · 2001 · External reference
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
10.1039/c6sc00705h · 2016 · External reference
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
10.1021/ct800246v · 2008 · External 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 functionals
10.1007/s00214-007-0310-x · 2008 · External reference
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
10.1021/jp066479k · 2006 · External reference
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
10.1063/1.2126975 · 2005 · External reference
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
10.1021/ct0502763 · 2006 · External reference
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
10.1063/1.1626543 · 2003 · External reference
Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]
10.1063/1.1795692 · 2004 · External reference
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
10.1016/j.cplett.2004.06.011 · 2004 · External reference
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
10.1039/b810189b · 2008 · External reference
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
10.1002/jcc.20495 · 2006 · External reference
Semiempirical hybrid density functional with perturbative second-order correlation
10.1063/1.2148954 · 2006 · External reference
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects
10.1039/b608478h · 2006 · External reference
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
10.1039/c1cp22592h · 2011 · External reference
Gaussian basis sets for use in correlated molecular calculations. i. the atoms boron through neon and hydrogen
10.1063/1.456153 · 1989 · External reference
Electron affinities of the first-row atoms revisited. systematic basis sets and wave functions
10.1063/1.462569 · 1992 · External reference
Efficient diffuse function-augmented basis sets for anion calculations. iii. the 3–21+g basis set for first-row elements, li-f
10.1002/jcc.540040303 · 1983 · External reference
Self-consistent molecular orbital methods. xx. a basis set for correlated wave functions
10.1063/1.438955 · 1980 · External reference
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for h to rn: Design and assessment of accuracy
10.1039/b508541a · 2005 · External reference
Polarization consistent basis sets: Principles
10.1063/1.1413524 · 2001 · External reference
Polarization consistent basis sets. ii. estimating the kohn-sham basis set limit
10.1063/1.1465405 · 2002 · External reference
Unresolved reference
External reference
Finding the right path: Baldwin “Rules for Ring Closure” and stereoelectronic control of cyclizations
10.1039/c3cc43872d · 2013 · External reference
Note on an Approximation Treatment for Many-Electron Systems
10.1103/physrev.46.618 · 1934 · External reference
MP2 energy evaluation by direct methods
10.1016/0009-2614(88)85250-3 · 1988 · External reference
Avoiding the integral storage bottleneck in LCAO calculations of electron correlation
10.1016/0009-2614(89)87442-1 · 1989 · External reference
A direct MP2 gradient method
10.1016/0009-2614(90)80029-d · 1990 · External reference
Semi-direct algorithms for the MP2 energy and gradient
10.1016/0009-2614(90)80030-h · 1990 · External reference
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
10.1016/0009-2614(94)00116-2 · 1994 · External reference
Ab Initio Molecular Dynamics Study of the Keto-Enol Tautomerism of Acetone in Solution
10.1002/cphc.200600007 · 2006 · External reference
Solvent effects on the energetic parameters and chemical reactivity in the keto-enol tautomeric equilibrium of substituted carbonyl compounds
10.1016/j.comptc.2012.06.012 · 2012 · External reference
Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment
10.1021/jp401409y · 2013 · External reference
The kinetics of water-assisted tautomeric 1,2-proton transfer in azoles: a computational approach
10.1007/s11224-016-0813-y · 2016 · External reference
The bifunctional catalytic role of water clusters in the formation of acid rain
10.1039/c6cc09616f · 2017 · External reference
Water clusters as bifunctional catalysts in organic chemistry: the hydrolysis of oxirane and its methyl derivatives
10.1039/d1ob01026c · 2021 · External reference
Kinetics of direct and water-mediated tautomerization reactions of five-membered cyclic amides or lactams
10.1002/kin.21722 · 2024 · External reference
Delocalization error: The greatest outstanding challenge in density-functional theory
10.1002/wcms.1631 · 2023 · External reference
