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Computational methods

DFT calculations, molecular dynamics simulations

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Articles of Computational methods

Spectroscopic and computational study of a new isomer of salinomycin
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- 21-episalinomycin
Synthesis and conformational analysis of the first 3-oxa-7-thia-1-r- azabicyclo[3.3.0]-c-5-octane single functionalised at the c-5 position
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Meta C-H Arylation of Electron-Rich Arenes: Reversing the Conventional Site Selectivity
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- QUINOXALINE-6-CARBALDEHYDE
ENHANCEMENT OF STEREOSELECTIVITY IN CATALYTIC CYCLOPROPANATION REACTIONS
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- 2-Phenyl-cyclopropanecarboxylic acid 1-isopropyl-1,2-dimethyl-propyl ester
Studies on the diastereoselective preparation of bis-cyclopropanes
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- ethyl 3E-<(1R,2S)-2-phenyl-1-cyclopropyl>prop-1-enoate
Controlling both ground- and excited-state thermal barriers to Bergman cyclization with alkyne termini substitution
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- Zn(N₄C₃₆H₁₄(C₆H₅)2(C₃H₇)2)
Coaxing a pyridine nucleus to give up its aromaticity: Synthesis and pharmacological characterization of novel conformationally restricted analogues of nicotine and anabasine
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- But-3-enyl-[1-(2,6-dichloro-4-phenylsulfanylmethyl-pyridin-3-yl)-meth-(E)-ylidene]-amine
Experimental and computational investigation of thiolate alkylation in Ni^II and Zn^II complexes: Role of the metal on the sulfur nucleophilicity
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Regioselection in C-bromo-N-phenylnitrilimine cycloaddition to (Z)-4-(arylmethylidene)azol-5-ones
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- C-bromo-N-phenylnitrilimine

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Related entries

Asymmetric synthesis Chemical shifts NMR spectroscopy Catalysts Spectroscopic techniques Steric hindrance Rearrangement Temperature Protecting groups X-ray crystallography Detector Matrix Isomer Derivative Purification Starting Material Reaction Conditions Steric Effects Stereochemical Control Electronic effects Catalysts and Reagents Chiral Catalysts Tandem Reactions Solvent Effects Substrate Design Substituent Effects Energy Minimization Dynamic NMR Conformational Restriction Recent Advances Chiral Ligands and Catalysts Catalyst Design Directing Groups Chiral Auxiliaries Temperature and solvent effects Isomer Separation Metal Complexes Functional Group Modification Alkylation Reactions Resonance Effects

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