Mechanistic Insights for Nitromethane Activation into Reactive Nitrogenating Reagents

Frustrated Lewis Pair Catalyzed Reduction of Carbon Dioxide Using hydroboranes: New DFT Mechanistic Insights

(2020) Zheng-Wang Qu et al.   ChemCatChem

Mechanistic Insights for Dimethyl Sulfoxide Catalyzed Aromatic Chlorination Reactions

(2020) Zheng‐Wang Qu et al.   ChemCatChem

Reduction of Phosphine Oxide by Using Chlorination Reagents and Dihydrogen: DFT Mechanistic Insights

(2019) Hui Zhu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Borane-Catalyzed Hydrogenation of Tertiary Amides Activated by Oxalyl Chloride: DFT Mechanistic Insights

(2019) Hui Zhu et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Acylation Reactions of Dibenzo-7-phosphanorbornadiene: DFT Mechanistic Insights

(2019) Zheng-Wang Qu et al.   ChemistryOpen

Nitromethane as a nitrogen donor in Schmidt-type formation of amides and nitriles

(2019) Jianzhong Liu et al.   SCIENCE

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Potassium Iodide/tert-Butyl Hydroperoxide-Mediated Oxidative Annulation for the Selective Synthesis ofN-Substituted 1,2,3-Benzotriazine-4(3H)-ones Using Nitromethane as the Nitrogen Synthon

(2016) Yizhe Yan et al.   ADVANCED SYNTHESIS & CATALYSIS

The Nitro to Carbonyl Conversion (Nef Reaction): New Perspectives for a Classical Transformation

(2015) Roberto Ballini et al.   ADVANCED SYNTHESIS & CATALYSIS

Oxidative tandem nitrosation/cyclization of N-aryl enamines with nitromethane toward 3-(trifluoromethyl)quinoxalines

(2014) Zhi-Jun Yang et al.   CHEMICAL COMMUNICATIONS

Nitro-Mannich Reaction

(2013) Adam Noble et al.   CHEMICAL REVIEWS

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dimerization of HNO in Aqueous Solution: An Interplay of Solvation Effects, Fast Acid–Base Equilibria, and Intramolecular Hydrogen Bonding?

(2011) Carsten Fehling et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS