Skip to search formSkip to main contentSkip to account menu

Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules.

The highly parametrized, empirical exchange-correlation functionals, M05-2X and M06-2x, developed by Zhao and Truhlar are tested to describe noncovalent interactions better than density functionals which are currently in common use and are compared to a nonempirical density functional, PBE, and also to that of PBE plus Grimme's empirical dispersion correction, PBI.
PubMed (opens in a new tab)

Potential energy curves for cation-pi interactions: off-axis configurations are also attractive.

The computations show that off-axis cation-pi interactions, where the cation is not directly above the aromatic ring, can be favorable and may influence molecular recognition.
PubMed (opens in a new tab)

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development…
PubMed (opens in a new tab)

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes.

Meta-generalized-gradient approximations in density-functional theory are exchange-correlation functionals whose integrands depend on local density, density gradient, and also the kinetic-energy density, and grid sensitivity arises if the midpoint region is sampled by too sparse a grid.
PubMed (opens in a new tab)

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory.

This improved DFT-D3 training set provides a balanced description of distances, covers the entire range of interaction types, and at 1526 data points is far larger than the original training set of 130.
PubMed (opens in a new tab)

Mechanisms of H2O desorption from amorphous solid water by 157-nm irradiation: an experimental and theoretical study.

Electronic structure computations have also probed the excited states of water and the mechanisms of desorption, showing that exciton delocalization leads to a dipole reversal state in the first singlet excited state of a model system of hexagonal water ice.
PubMed (opens in a new tab)

Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes.

This work presents potential energy curves for methane-benzene, methane-phenol, and methane-indole complexes as prototypes for interactions between C-H bonds and the aromatic components of phenylalanine, tyrosine, and tryptophan.
PubMed (opens in a new tab)

ON THE PERFORMANCE OF DENSITY FUNCTIONAL THEORY FOR SYMMETRY-BREAKING PROBLEMS

Abstract Density functional theory (DFT) has been applied to three open-shell molecules (NO3, O4+, and O2+) for which the unrestricted Hartree–Fock (UHF) wavefunction breaks spatial symmetry. In…
Publisher (opens in a new tab)

Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration.

This work examines the performance of the AMBER and CHARMM models relative to high-quality ab initio data across systematic helical parameter scans and typical B-DNA geometries for π-stacking energies of nucleobase dimers.
PubMed (opens in a new tab)

First principles computation of lattice energies of organic solids: the benzene crystal.

The results underscore the necessity of using highly correlated electronic structure methods to determine thermodynamic properties within chemical accuracy.
PubMed (opens in a new tab)
By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy Policy (opens in a new tab), Terms of Service (opens in a new tab), and Dataset License (opens in a new tab)