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Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...
The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...
This paper describes the preliminary findings of a post-occupancy evaluation campaign conducted on contemporary and energy-efficient office buildings with different façades treatments. The aim is to investigate occupants’ comfort and perceived productivity ...
The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...
We perform ab initio calculations of the coupling between electrons and small-momentum polar-optical phonons in monolayer transition-metal dichalcogenides of the 2H type: MoS2, MoSe2, MoTe2, WS2, and WSe2. The polar-optical coupling with longitudinal optic ...
The description of low-lying ππ* states of linear acenes by standard electronic structure methods is known to be challenging. Here, we broaden the framework of this problem by considering a set of fused heteroaromatic rings and demonstrate that standard el ...
Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...
In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
Using determinant quantum Monte Carlo (DQMC) simulations, we systematically study the doping dependence of the crossover from one to two dimensions and its impact on the magnetic properties of the Hubbard model. A square lattice of chains is used, in which ...
Correction for 'Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation' by Daniela Trogolo et al., Phys. Chem. Chem. Phys., 2015, 17, 3584–3598. ...