Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Transition state search is at the center of multiple types of computational chemical
predictions related to mechanistic investigations, reactivity and regioselectivity predictions …

We have evaluated the performance of the M06 and PBE0 functionals in their ability to
calculate spin splittings and redox potentials for octahedral complexes containing a first …

Spin-splittings of 57 octahedral first-row transition metal complexes calculated with B3LYP
are compared with a database of experimental spectra collected from the literature. A variety …

A vast number of noncovalent interaction energies at the counterpoise corrected CCSD (T)
level have been collected from the literature to build a diverse new data set. The whole data …

Single-electron reduction half potentials of 95 octahedral fourth-row transition metal
complexes binding a diverse set of ligands have been calculated at the unrestricted …

We have developed a cluster model of a TiO2 nanoparticle in the dye-sensitized solar cell
and used first-principles quantum chemistry, coupled with a continuum solvation model, to …

Membrane type 1-matrix metalloproteinase (MT1-MMP or MMP-14) is a zinc-transmembrane
metalloprotease involved in the degradation of extracellular matrix and tumor invasion …

The atomic and molecular properties of the title compounds were calculated by Jaguar using
a basis set B3LYP/6-31G**++ with hybrid DFT in the gas phase, to determine the chemical …

We describe a method that improves density functional theory (DFT) calculations for
transition metal containing systems via a set of empirical localized orbital corrections applied …