Molecular Orbital (mo) Theory - Catalysis

Relevant Publications

Charge-transfer complexes: halogen-doped anthracene as a case of study.

Issue Release: 2024

What defines electrophilicity in carbonyl compounds.

Issue Release: 2024

Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems.

Issue Release: 2024

A theoretical study of the oxidation of benzene by manganese oxide clusters: formation of quinone intermediates.

Issue Release: 2024

Metal-Free Activation of Molecular Oxygen by Quaternary Ammonium-Based Ionic Liquid: A Detail Mechanistic Study.

Issue Release: 2024

Adsorption Mechanisms of TM (TM = Mo, Ru, Au)-Decorated Tin Sulfide Monolayers for the Decomposition of Gas Components under Fault Conditions in Oil-Immersed Transformers.

Issue Release: 2024

Computational study of core modified dipyriamethyrin for the competitive complexation of Am/Cm from their trichlorides.

Issue Release: 2024

UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT.

Issue Release: 2024

Boron-doped scandium clusters B@Sc with = 2-13: uncovering the smallest endohedrally doped cages.

Issue Release: 2024

Semiconductor Band Structure, Symmetry, and Molecular Interface Hybridization for the Chemist.

Issue Release: 2024

DFT study, and natural bond orbital (NBO) population analysis of 2-(2-Hydroxyphenyl)-1-azaazulene tautomers and their mercapto analouges.

Issue Release: 2024

2D-Graph of intermolecular interactions predicts radical character of anion-π* type charge-transfer complexes.

Issue Release: 2024

Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts.

Issue Release: 2024

Origin of copper as a unique catalyst for C-C coupling in electrocatalytic CO reduction.

Issue Release: 2024

Ionization energies of metallocenes: a coupled cluster study of cobaltocene.

Issue Release: 2023

Computational Study on Closed Shell Molecular Hexafluorides MF6 (M = S-Po, Xe-Rn, Cr-W, U) - Molecular Structure, Anharmonic Frequency Calculations, Prediction of the NdF6 Molecule.

Issue Release: 2023

Theoretical Insights into the Substitution Effect of Phenanthroline Derivatives on Am(III)/Eu(III) Separation.

Issue Release: 2023

Electronic structure, cationic, and excited states of nitrogen-containing spiroborates.

Issue Release: 2023

Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands.

Issue Release: 2023

Flavonol dioxygenation catalysed by cobalt(II) complexes supported with 3N(COO) and 4N donor ligands: a comparative study to assess the carboxylate effects on quercetin 2,4-dioxygenase-like reactivity.

Issue Release: 2023

What is the Importance of Public Speaking?

Why is Trademark Search Important in Catalysis?

What are Catalyst Frameworks?

How Do You Ensure the Quality of a Standard?

What are Polymeric Catalysts?

Why is Catalysis Important in Reducing Automotive Emissions?

Why is Octahedral Geometry Important?

What are the Best Resources to Stay Updated?

What is the Future Direction of PLpro Research?

What is the Contact Process?

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