All Outputs (9)

Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT (2024)
Journal Article

The extension of conceptual density-functional theory (conceptual DFT) to include external electromagnetic fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its conse... Read More about Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT.

QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial... Read More about QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Journal Article

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking effects, especial... Read More about QSym2: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.

Source code for QSym²: A Quantum Symbolic Symmetry Analysis Program for Electronic Structure (2023)
Other

Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method (2022)
Journal Article

The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this work, the MOM is used to acc... Read More about Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method.

Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study (2022)
Journal Article

The effect of strong magnetic fields on the charge distribution of the hydrogen halides, H2O and NH3 is studied in the context of recent extensions of conceptual density functional theory to include additional variables such as external magnetic fiel... Read More about Molecular charge distributions in strong magnetic fields: a conceptual and current DFT study.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package (2021)
Journal Article

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of corr... Read More about Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Carbon dioxide reduction by lanthanide(iii) complexes supported by redox-active Schiff base ligands (2020)
Journal Article

Here we have explored the ability of Schiff bases to act as electron reservoirs and to enable the multi-electron reduction of small molecules by lanthanide complexes. We report the reductive chemistry of the Ln(III) complexes of the tripodal heptaden... Read More about Carbon dioxide reduction by lanthanide(iii) complexes supported by redox-active Schiff base ligands.

Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes (2019)
Journal Article

We use a method based on metadynamics to locate multiple low-energy Unrestricted Hartree–Fock (UHF) self-consistent-field (SCF) solutions of two model octahedral d1 and d2 transition-metal complexes, [MF6]3– (M = Ti, V). By giving a group-theoretical... Read More about Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.