ListarArticles publicats (D-Q) por tema "Teoria del funcional de densitat"

Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N'-dimethylethylendiamine)22+ complex

Performance of Density Functional Theory in Computing Nonresonant Vibrational (Hyper)Polarizabilities

A Rh-Catalyzed Cycloisomerization/Diels-Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

Evaluation of charge-transfer rates in fullerene-based donor-acceptor dyads with different density functional approximations

Fluxional Bis(phenoxy-imine) Zr and Ti Catalysts for Polymerization

A Rh(I)-Catalyzed Cyclization Cascade of 1,5-Bisallenes and Alkynes for the Formation of cis-3,4-Arylvinyl Pyrrolidines and Cyclopentanes

Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels-Alder Cascade of 1,5-Bisallenes

Knölker Iron Catalysts for Hydrogenation Revisited: Non Spectator Solvent and Fine-Tuning

The Importance of the Bite Angle of Metal(III) Salen Catalysts in the Sequestration of CO2 with Epoxides in Mild Conditions

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Tautomeric equilibrium in 1-benzamidoisoquinoline derivatives

Density Functional Investigation of the Interaction of H2O with Spinel Li1-xMn2O4 Surfaces: Implications for Aqueous Li-ion Batteries

The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models

2D Carbon Nitride as Support of Single Cu, Ag, and Au Atoms for Carbon Dioxide Reduction Reaction

Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Predictive catalysis: a valuable step towards machine learning