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UCA-CPE. TUTORIAL #errorpropagation #errorcalculation #MonteCarlo

Complete list

Stereoselectivity Cyclobutene Electrocyclic Ring_Opening Mechanisms #dft #reactionmechanism #nbo #quantumchemistry #torquoselectivity #density

Mechanistic insights on the Lewis acid-catalyzed three-component cationic Povarov reaction:synthesis of N-propargyl 1,2,3,4-tetrahydroquinolines.

Computational Chemistry with UCA-FUKUI: Practical Tutorials & Examples. #TheoreticalChemistry #ReactivityDescriptors #UCAFUKUI

SARS-CoV-2 virus inhibitors

Electronic Mechanism of Cheletropic Decomposition: Bond Reactivity and Electronic Structure of Cyclic Nitrosoamines Reactions.

A mechanistic investigation on the pinacol rearrangement involving C and D rings of phorbol derivatives under mild acidic conditions.

Teaching Innovation Project: Use of Virtual Reality Technologies as a Tool to Improve Teaching in Science Degrees. #virtualreality #Workshop #dynamic

Synthesis of Benzimidazole Derivatives

Examples for Practice 4. Polyatomic Molecules.

Ab-initio calculation of orbitals for polielectronic atoms: 3D representation of atomic orbitals. #Orbitals #DFT #Atoms

Study of the Torquoselectivity Unusual Ring-Opening Electrocyclic Reactions: Analysis of Reaction Mechanism Through Bond Reactivity Descriptors.

New Reactions

Exploring Maximum Fukui Function sites

Chelotropic Reactions

Analyzing torquoselectivity in a series of unusual ring‐opening reactions through bond reactivity indices and adaptive natural density partitioning.