| subject=Theoretical quantum chemistry | Records

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Research paper

Computational Chemistry of Compounds with Donor-Acceptor Interactions

Victoria University of Wellington

Research paper

Nanostructured Inorganic Metal Halide Perovskites for Optoelectronic Applications

Victoria University of Wellington

Research paper

Absorption Spectra, Defect Site Distribution and Upconversion Excitation Spectra of CaF2/SrF2/BaF...

University of Canterbury Library

Research paper

Coupled cluster calculations provide a one-to-one mapping between calculated and observed transit...

University of Canterbury Library

Research paper

On the separability of large-amplitude motions in anharmonic frequency calculations

University of Canterbury Library

Research paper

Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states...

University of Canterbury Library

Research paper

The PyPES library of high quality semi-global potential energy surfaces

University of Canterbury Library

Research paper

Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models

University of Canterbury Library

Research paper

An efficient and numerically stable procedure for generating sextic force fields in normal mode c...

University of Canterbury Library

Research paper

Distribution of r.p in Atomic Systems

University of Canterbury Library

Research paper

Computation and interpretation of molecular Omega intracules

University of Canterbury Library

Research paper

Intracule Functional Models II. Analytically integrable kernels

University of Canterbury Library

Research paper

Interpolated potential energy surfaces: How accurate do the second derivatives have to be?

University of Canterbury Library

Research paper

A Hierarchy of Static Correlation Models

University of Canterbury Library

Research paper

New atoms-in-molecules dispersion models for use in ab initio derived force fields

University of Canterbury Library

Research paper

Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrog...

University of Canterbury Library

Research paper

Intracule Functional Models. IV. Basis set effects

University of Canterbury Library

Research paper

Comparing the accuracy of perturbative and variational calculations for predicting fundamental vi...

University of Canterbury Library

Research paper

Hydrogen delocalization in an asymmetric biomolecule: The curious case of alpha-fenchol

University of Canterbury Library

Research paper

Compact expressions for spherically-averaged position and momentum densities

University of Canterbury Library