Introduction to UCA-CPE Software: Error Propagation. Monte Carlo Simulation. #montecarlo

Stereoselectivity Cyclobutene Electrocyclic Ring-Opening Mechanisms #dft #nbo #torquoselectivity

Catalyzed three-component cationic Povarov reaction: Synthesis. #organicchemistry #catalysis

UCA-FUKUI software and its application in chemical reactivity analysis. #UCAFUKUI #cdft #dft

Findings on Ligand Series, Inhibitors of the SARS-CoV-2 (COVID-19) Virus. #covid19 #drugdiscover

From Atoms to Molecules: Reactivity in #chelotropicreactions . #sánchezmárquez #PericyclicReactions

UCA-FUKUI Software. Global and local Indices. Reactivity Descriptors. #sánchezmárquez #ucafukui

Mechanistic Insights on the Lewis Acid-Catalyzed Cationic Povarov. #catalysis #pharmacology

Intrinsic Reaction Coordinate TS5. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Intrinsic Reaction Coordinate TS4. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Intrinsic Reaction Coordinate TS3. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Intrinsic Reaction Coordinate TS2. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Intrinsic Reaction Coordinate TS1. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Imaginary vibrational frequency TS5. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Imaginary vibrational frequency TS4. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Imaginary vibrational frequency TS3. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Imaginary vibrational frequency TS2. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Imaginary vibrational frequency TS1. Electronic Mechanism of Cyclic Nitrosoamines Decompositions.

Intrinsic Reaction Coordinate TS_C-D #synthesis #pinacol #dft #catalysis

Intrinsic Reaction Coordinate TS_F-12 #synthesis #pinacol #dft #catalysis

Conformational Barrirer #synthesis #pinacol #dft #catalysis

Molecular Dynamics: set of H2O + MeOH without periodic boundary conditions at 350 Kelvin

Molecular Dynamics: set of H2O + MeOH without periodic boundary conditions at 250 Kelvin

Molecular Dynamics: set of H2O + MeOH without periodic boundary conditions at 150 Kelvin

Molecular Dynamics: set of H2O + MeOH without periodic boundary conditions at 100 Kelvin

Molecular Dynamics: set of H2O + MeOH without periodic boundary conditions at 25 Kelvin

Molecular Dynamics: set of CH4 + CO2 without periodic boundary conditions at 200 Kelvin

Molecular Dynamics: set of CH4 + CO2 without periodic boundary conditions at 150 Kelvin

Molecular Dynamics: set of CH4 + CO2 without periodic boundary conditions at 100 Kelvin

Molecular Dynamics: set of CH4 + CO2 without periodic boundary conditions at 50 Kelvin

Molecular Dynamics: set of CH4 + CO2 without periodic boundary conditions at 25 Kelvin

Molecular Dynamics: a set of Cyclohexane molecules without periodic boundary conditions at 350 K.

Molecular Dynamics: a set of Cyclohexane molecules without periodic boundary conditions at 300 K.

Molecular Dynamics: a set of Cyclohexane molecules without periodic boundary conditions at 150 K.

Molecular Dynamics: a set of Cyclohexane molecules without periodic boundary conditions at 50 K.

Molecular Dynamics: a set of Ethanol molecules without periodic boundary conditions at 350 Kelvin.

Molecular Dynamics: a set of Ethanol molecules without periodic boundary conditions at 250 Kelvin.

Molecular Dynamics: a set of Ethanol molecules without periodic boundary conditions at 150 Kelvin.

Molecular Dynamics: a set of Ethanol molecules without periodic boundary conditions at 50 Kelvin.

Molecular Dynamics: a set of Acetone molecules without periodic boundary conditions at 300 Kelvin.

Molecular Dynamics: a set of Acetone molecules without periodic boundary conditions at 250 Kelvin.

Molecular Dynamics: a set of Acetone molecules without periodic boundary conditions at 150 Kelvin.

Molecular Dynamics: a set of Acetone molecules without periodic boundary conditions at 50 Kelvin.

Molecular Dynamics: a set of Ammonia molecules without periodic boundary conditions at 200 Kelvin.

Molecular Dynamics: a set of Ammonia molecules without periodic boundary conditions at 100 Kelvin.

Molecular Dynamics: a set of Ammonia molecules without periodic boundary conditions at 50 Kelvin.

Molecular Dynamics: set of Bencene molecules without periodic boundary conditions at 300 Kelvin

Molecular Dynamic: set of Bencene molecules without periodic boundary conditions at 150 Kelvin

Molecular Dynamic: set of Carbon Dioxide molecules without periodic boundary conditions, 100 Kelvin

Molecular Dynamic: set of Carbon Dioxide molecules without periodic boundary conditions - 25 Kelvin

Molecular Dynamics: set of Bencene molecules without periodic boundary conditions at 50 Kelvin

UCA-FUKUI Problem. Difficulties starting the program. #QuantumChemistry #ComputationalChemistry

Reaction Path corresponding to Transition State 3

Reaction Path corresponding to Transition State 2

Reaction Path corresponding to Transition State 1

Mechanistic Insights on the Lewis Acid-Catalyzed Cationic Povarov Stepwise , Fig 5 panel B.

Mechanistic Insights on the Lewis Acid-Catalyzed Cationic Povarov Concerted, Fig 5 panel A.

Mechanistic Insights on the Lewis acid (InCl₃)-Catalyzed Cationic Povarov Reaction, Fig 2 panel A.

Mechanistic Insights on the Lewis Acid (BiCl₃)-Catalyzed Cationic Povarov Reaction, Fig 2 panel B.

Mechanistic Insights on the Lewis Acid (BF₃)-Catalyzed Cationic Povarov Reaction, Fig 2 panel C.