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Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107542openalex-snapshot
Peri-, Chemo-, Regio-, Stereo- and Enantio-Selectivities of 1,3-dipolar cycloaddition reaction of C,N-Disubstituted nitrones with disubstituted 4-methylene-1,3-oxazol-5(4H)- one: A quantum mechanical study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107672openalex-snapshot
Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107713openalex-snapshot
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107839openalex-snapshot
A DFT mechanistic study on oxidative dehydrogenative Diels–Alder reaction of alkylbenzenes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108033openalex-snapshot
A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108036openalex-snapshot
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108933openalex-snapshot
Base-catalyzed thiol-epoxy reactions: Energetic and kinetic evaluations
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2018.11.065openalex-snapshot
Study of capacity of Sn C60 and Ge B36N36 nanocages as catalysts of oxidation of SiO and N2 molecules
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2021.125563openalex-snapshot
The role of π-donors/acceptors in molecular rotors towards development of ambient blue light sensors - A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.tet.2013.08.084openalex-snapshot
Stereoselective 1,3-dipolar cycloadditions of nitrones derived from amino acids. Asymmetric synthesis of N-(alkoxycarbonylmethyl)-3-hydroxypyrrolidin-2-ones
inferred← citeshttps://doi.org/10.1016/j.tet.2021.132306openalex-snapshot
Quantum chemical investigation of the formation of spiroheterocyclic compounds via the (3 + 2) cycloaddition reaction of 1-methyl-3-(2,2,2-trifluoroethylidene) pyrrolidin-2-one with diazomethane and nitrone derivatives
inferred← citeshttps://doi.org/10.1021/acs.chemmater.3c02905openalex-snapshot
Machine Learning-Driven Ionic Liquids as Electrolytes for the Advancement of High-Voltage Dual-Ion Battery
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c04497openalex-snapshot
Efficient Synthesis of Pentaerythritol in a Continuous Microreaction System
inferred← citeshttps://doi.org/10.1021/acs.joc.1c00388openalex-snapshot
Aldol Condensation Versus Superbase-Catalyzed Addition of Ketones to Acetylenes: A Quantum-Chemical and Experimental Study
inferred← citeshttps://doi.org/10.1021/acs.joc.1c00396openalex-snapshot
Comparison of (5 + 2) Cycloadditions Involving Oxidopyrylium and Oxidopyridinium Ions: Relative Reactivities
inferred← citeshttps://doi.org/10.1021/acs.joc.5b01814openalex-snapshot
Importance of the Electron Correlation and Dispersion Corrections in Calculations Involving Enamines, Hemiaminals, and Aminals. Comparison of B3LYP, M06-2X, MP2, and CCSD Results with Experimental Data
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02267openalex-snapshot
Substituent Effects on Torsional Strain in Cyclopentene Derivatives: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c03234openalex-snapshot
Computational Study on Radical-Mediated Thiol-Epoxy Reactions
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b03191openalex-snapshot
Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions
inferred← citeshttps://doi.org/10.1021/acs.orglett.7b00891openalex-snapshot
Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions
inferred← citeshttps://doi.org/10.1021/acscatal.5b02091openalex-snapshot
Mechanistic Study of the Direct Intramolecular Allylic Amination Reaction Catalyzed by Palladium(II)
inferred← citeshttps://doi.org/10.1021/cr100212hopenalex-snapshot
Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities
inferred← citeshttps://doi.org/10.1021/cs400110ropenalex-snapshot
Mechanistic Study of a Ru-Xantphos Catalyst for Tandem Alcohol Dehydrogenation and Reductive Aryl-Ether Cleavage
inferred← citeshttps://doi.org/10.1021/ct2002013openalex-snapshot
Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions
inferred← citeshttps://doi.org/10.1021/ja101913kopenalex-snapshot
Transition State Models for Probing Stereoinduction in Evans Chiral Auxiliary-Based Asymmetric Aldol Reactions
inferred← citeshttps://doi.org/10.1021/ja2118392openalex-snapshot
Stereoselectivities of Histidine-Catalyzed Asymmetric Aldol Additions and Contrasts with Proline Catalysis: A Quantum Mechanical Analysis
inferred← citeshttps://doi.org/10.1021/ja211960ropenalex-snapshot
Gas-Phase Studies of Purine 3-Methyladenine DNA Glycosylase II (AlkA) Substrates
inferred← citeshttps://doi.org/10.1021/ja3001776openalex-snapshot
Progress toward the Syntheses of (+)-GB 13, (+)-Himgaline, and Himandridine. New Insights into Intramolecular Imine/Enamine Aldol Cyclizations
inferred← citeshttps://doi.org/10.1021/ja3018219openalex-snapshot
Mechanism and Stereoselectivity of a Dual Amino-Catalyzed Robinson Annulation: Rare Duumvirate Stereocontrol
inferred← citeshttps://doi.org/10.1021/ja5112749openalex-snapshot
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
inferred← citeshttps://doi.org/10.1021/ja906814dopenalex-snapshot
Uracil and Thymine Reactivity in the Gas Phase: The SN2 Reaction and Implications for Electron Delocalization in Leaving Groups
inferred← citeshttps://doi.org/10.1021/jo200761wopenalex-snapshot
Transition States and Energetics of Nucleophilic Additions of Thiols to Substituted α,β-Unsaturated Ketones: Substituent Effects Involve Enone Stabilization, Product Branching, and Solvation
inferred← citeshttps://doi.org/10.1021/jo201318fopenalex-snapshot
Lewis Acid Catalyzed Reactions of Chiral Imidazolidinones and Oxazolidinones: Insights on the Role of the Catalyst
inferred← citeshttps://doi.org/10.1021/jo201991yopenalex-snapshot
2-Pyridone and Derivatives: Gas-Phase Acidity, Proton Affinity, Tautomer Preference, and Leaving Group Ability
inferred← citeshttps://doi.org/10.1021/jo300005eopenalex-snapshot
Enantioselective Organocatalytic Intramolecular Diels–Alder Reactions: A Computational Study
inferred← citeshttps://doi.org/10.1021/jo300633yopenalex-snapshot
Catalytic Asymmetric 5-enolexo Aldolizations. A Computational Study
inferred← citeshttps://doi.org/10.1021/jo301953hopenalex-snapshot
Mechanistic and Computational Studies of Exocyclic Stereocontrol in the Synthesis of Bryostatin-like Cis-2,6-Disubstituted 4-Alkylidenetetrahydropyrans by Prins Cyclization
inferred← citeshttps://doi.org/10.1021/jo501227mopenalex-snapshot
Computational Analysis of Cyclophane-Based Bisthiourea-Catalyzed Henry Reactions
inferred← citeshttps://doi.org/10.1021/jo502102sopenalex-snapshot
A Computational Study on Lewis Acid-Catalyzed Diastereoselective Acyclic Radical Allylation Reactions with Unusual Selectivity Dependence on Temperature and Epimer Precursor
inferred← citeshttps://doi.org/10.1021/jp1029322openalex-snapshot
How Strained are Carbomeric-Cycloalkanes?
inferred← citeshttps://doi.org/10.1021/jp212209qopenalex-snapshot
Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme
inferred← citeshttps://doi.org/10.1021/jp400924wopenalex-snapshot
Interpretation and Application of Reaction Class Transition State Theory for Accurate Calculation of Thermokinetic Parameters Using Isodesmic Reaction Method
inferred← citeshttps://doi.org/10.1021/jp505739popenalex-snapshot
Theoretical Study of Resorufin Reduction Mechanism by NaBH4
inferred← citeshttps://doi.org/10.1021/jz200238fopenalex-snapshot
A Parameter-Free Density Functional That Works for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ma3021823openalex-snapshot
Thermodynamics of the Carbon Dioxide–Epoxide Copolymerization and Kinetics of the Metal-Free Degradation: A Computational Study
inferred← citeshttps://doi.org/10.1021/ol101864popenalex-snapshot
Proton Affinities of Phosphines versus N-Heterocyclic Carbenes
inferred← citeshttps://doi.org/10.1021/om2009149openalex-snapshot
DFT and Experimental Studies on the PtX2/X–-Catalyzed Olefin Hydroamination: Effect of Halogen, Amine Basicity, and Olefin on Activity, Regioselectivity, and Catalyst Deactivation
inferred← citeshttps://doi.org/10.1038/s41598-020-76749-0openalex-snapshot
An insight into the electro-chemical properties of halogen (F, Cl and Br) doped BP and BN nanocages as anodes in metal-ion batteries
inferred← citeshttps://doi.org/10.1038/srep02557openalex-snapshot
Kinetic Evidence of an Apparent Negative Activation Enthalpy in an Organocatalytic Process
inferred← citeshttps://doi.org/10.1039/c0jm02422hopenalex-snapshot
Computational assessment of 1,3-dipolar cycloadditions to graphene
inferred← citeshttps://doi.org/10.1039/c1ob05588gopenalex-snapshot
Substituent effects on the rate of formation of azomethine ylides. A computational investigation
inferred← citeshttps://doi.org/10.1039/c2dt12426bopenalex-snapshot
Synthesis and computational studies of Mg complexes supported by 2,2′:6,2′′-terpyridine ligands
inferred← citeshttps://doi.org/10.1039/c2ob07079kopenalex-snapshot
Accurate prediction of rate constants of Diels–Alder reactions and application to design of Diels–Alder ligation
inferred← citeshttps://doi.org/10.1039/c3ob40144hopenalex-snapshot
The origin of enantioselectivity in the l-threonine-derived phosphine–sulfonamide catalyzed aza-Morita–Baylis–Hillman reaction: effects of the intramolecular hydrogen bonding
inferred← citeshttps://doi.org/10.1039/c3ra45910aopenalex-snapshot
Unveiling the dual role of the cholinium hexanoate ionic liquid as solvent and catalyst in suberin depolymerisation
inferred← citeshttps://doi.org/10.1039/c6cc00384bopenalex-snapshot
Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents
inferred← citeshttps://doi.org/10.1039/c6ob00748aopenalex-snapshot
Directed electrostatic activation in enantioselective organocatalytic cyclopropanation reactions: a computational study
inferred← citeshttps://doi.org/10.1039/c6sc01328gopenalex-snapshot
Kinetics versus thermodynamics in the proline catalyzed aldol reaction
inferred← citeshttps://doi.org/10.1039/c7nj00950jopenalex-snapshot
CC/B–N substitution in five membered heterocycles. A computational analysis
inferred← citeshttps://doi.org/10.1039/c8nj02920bopenalex-snapshot
Computational modelling of singlet excitation energy transfer: a DFT/TD-DFT study of the ground and excited state properties of a syn bimane dimer system using non-empirically tuned range-separated functionals
inferred← citeshttps://doi.org/10.1039/c9ra05031kopenalex-snapshot
Theoretical investigation of the ORR on boron–silicon nanotubes (B–SiNTs) as acceptable catalysts in fuel cells
inferred← citeshttps://doi.org/10.1063/1.3503041openalex-snapshot
Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties
inferred← citeshttps://doi.org/10.1063/1.4930599openalex-snapshot
Negative ion properties of trans 2,2′,6,6′-tetrafluoroazobenzene: Experiment and theory
inferred← citeshttps://doi.org/10.1063/5.0236934openalex-snapshot
Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields
inferred← citeshttps://doi.org/10.1080/00268976.2014.974700openalex-snapshot
Functionalisation of graphene by edge-halogenation and radical addition using polycyclic aromatic hydrocarbon models: edge electron density-binding energy relationship
inferred← citeshttps://doi.org/10.1088/0953-8984/23/40/405403openalex-snapshot
High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties
inferred← citeshttps://doi.org/10.1088/1742-6596/1847/1/012054openalex-snapshot
Choosing a solvation model for simulating reactions in KOH(KOBu t )/DMSO superbasic media
inferred← citeshttps://doi.org/10.1103/physrevb.83.134111openalex-snapshot
First-principles simulation of cyanogen under high pressure: Formation of paracyanogen and an insulating carbon nitride solid
inferred← citeshttps://doi.org/10.1134/s0040579523070126openalex-snapshot
Theorectical Study of Tautomerism, Physicochemical and ADMET Properties of 2-Pyridone Derivatives
inferred← citeshttps://doi.org/10.1134/s1070428023100020openalex-snapshot
Quantum Chemical Investigations of the Mechanisms of Carbo- and Heterocycles Assemblies Based on Acetylenes Reactions in Superbasic Media
inferred← citeshttps://doi.org/10.1142/s0219633616500498openalex-snapshot
Ionic liquid supported acid additive stabilizes the transition structure of organocatalytic asymmetric direct aldol reaction by proton donation: A quantum mechanical study
inferred← citeshttps://doi.org/10.17344/acsi.2017.3925openalex-snapshot
Possibility of C38 and Si19Ge19 Nanocages in Anode of Metal Ion Batteries: Computational Examination
inferred← citeshttps://doi.org/10.26434/chemrxiv.14012888openalex-snapshot
Theoretical Studies on the Reactions of Aryl and Hetaryl Thioketones with Nitrilimines
inferred← citeshttps://doi.org/10.31857/s0514749223100038openalex-snapshot
Quantum chemical investigations of the mechanisms of carboand heterocycles assemblies based on acetylenes reactions in superbasic media
inferred← citeshttps://doi.org/10.3390/molecules28093649openalex-snapshot
Benchmarking First-Principles Reaction Equilibrium Composition Prediction
inferred← citeshttps://doi.org/10.5059/yukigoseikyokaishi.72.1018openalex-snapshot
Computational Studies of Reactions Involving Acyl Radicals
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