Plasmonic catalysis provides a possible means for driving chemical reactions under
relatively mild conditions. Rational design of these systems is impeded by the difficulty in …

Aims The aim of this systematic review is to assess the effects of community pharmacist‐led
interventions to optimise the use of antibiotics and identify which interventions are most …

The accurate description of large molecular systems in complex environments remains an
ongoing challenge for the field of computational chemistry. This problem is even more …

Electronic structure methods that exploit nonorthogonal Slater determinants face the
challenge of efficiently computing nonorthogonal matrix elements. In a recent publication …

The primary computational challenge when simulating nonadiabatic ab initio molecular
dynamics is the unfavourable compute costs of electronic structure calculations with …

The equilibrium geometry structures and light absorption properties of the dopamine (DA)
and dopamine-o-quinone (DAQ) adsorbed on the graphene surface have been investigated …

We derive and implement analytic gradients and derivative couplings for time-dependent
density functional theory plus one double (TDDFT-1D) which is a semiempirical …

Understanding the primary charge separation events in Nature's photosynthetic reaction
centers is a key step toward harnessing the microscopic processes of light conversion into …

Computer simulations of electronic excited states play a pivotal role in understanding
photochemistry and photophysics. Yet simulating excited states remains a significant …

This thesis addresses the problems in electronic structure methods for modeling chemical
reactions, particularly those that involve nonadiabatic transitions between excited and …