Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.
about
Computational ligand design in enantio- and diastereoselective ynamide [5+2] cycloisomerization.Elusive Reaction Intermediates in Solution Explored by ESI-MS: Reverse Periscope for Mechanistic Investigations.Computing organic stereoselectivity - from concepts to quantitative calculations and predictions.Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions.Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistryA case study of the mechanism of alcohol-mediated Morita Baylis-Hillman reactions. The importance of experimental observationsNickel-catalyzed trifluoromethylthiolation of Csp2-O bonds.A combined IM-MS/DFT study on [Pd(MPAA)]-catalyzed enantioselective C-H activation: relay of chirality through a rigid framework.Diverting Reactive Intermediates Toward Unusual Chemistry: Unexpected Anthranil Products from Davis-Beirut Reaction.Experimental-Computational Synergy for Selective Pd(II)-Catalyzed C-H Activation of Aryl and Alkyl Groups.Molecular engineering of organic electroactive materials for redox flow batteries.Unexpected Direct Hydride Transfer Mechanism for the Hydrogenation of Ethyl Acetate to Ethanol Catalyzed by SNS Pincer Ruthenium Complexes.Stabilizing Two Classical Antiaromatic Frameworks: Demonstration of Photoacoustic Imaging and the Photothermal Effect in Metalla-aromatics.Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu.Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition.DFT studies on the mechanism of Ag2 CO3 -catalyzed hydroazidation of unactivated terminal alkynes with TMS-N3 : An insight into the silver(I) activation mode.Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions.A one-pot route to thioamides discovered by gas-phase studies: palladium-mediated CO2 extrusion followed by insertion of isothiocyanates.On the asymmetric autocatalysis of aldol reactions: The case of 4-nitrobenzaldehyde and acetone. A critical appraisal with a focus on theory.Efficient sampling over rough energy landscapes with high barriers: A combination of metadynamics with integrated tempering sampling.Mechanistic Understanding of the Divergent Cyclizations of o-Alkynylbenzaldehyde Acetals and Thioacetals Catalyzed by Metal Halides.Thiosemicarbazone organocatalysis: tetrahydropyranylation and 2-deoxygalactosylation reactions and kinetics-based mechanistic investigation.Computational insights into the photocyclization of diclofenac in solution: effects of halogen and hydrogen bonding.Mechanistic insights into cobalt(ii/iii)-catalyzed C-H oxidation: a combined theoretical and experimental study.A case study of proton shuttling in palladium catalysis.Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivityAccessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field
P2860
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P2860
Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Computational organic chemistr ...... hanisms of chemical reactions.
@en
type
label
Computational organic chemistr ...... hanisms of chemical reactions.
@en
prefLabel
Computational organic chemistr ...... hanisms of chemical reactions.
@en
P2093
P356
P1476
Computational organic chemistr ...... hanisms of chemical reactions.
@en
P2093
Gui-Juan Cheng
Yun-Dong Wu
P304
P356
10.1021/JA5112749
P407
P577
2015-01-27T00:00:00Z