Chemical Physics
Reduced order models based on the transport of a lower dimensional manifold representation of the thermochemical state, such as Principal Component (PC) transport and Machine Learning (ML) techniques, have been developed to reduce the…
[Abridged] The extension of conceptual DFT to include external fields in chemical systems is utilised to investigate the effects of strong magnetic fields on the electronic charge distribution and its consequences on the reactivity of…
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is appealing as well for the domain of Density Functional Theory…
Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
Herein we studied the excited state dynamics of two bis-amino substituted anthraquinone (AQ) derivatives. Femtosecond transient absorption spectra show that intersystem crossing (ISC) takes place in 190-320 ps, and nanosecond transient…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
Statistical learning algorithms provide a generally-applicable framework to sidestep time-consuming experiments, or accurate physics-based modeling, but they introduce a further source of error on top of the intrinsic limitations of the…
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…
Recent years have seen an explosion of interest in organic radicals due to their promise for highly efficient organic light-emitting diodes (OLEDs) and molecular qubits. However, accurately and inexpensively computing their electronic…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
We exploit the system-bath paradigm to investigate anharmonicity effects of vibrations on spin-crossover (SCO) in a single molecule. Focusing on weak coupling, we use the linear response approximation to deal with the vibrational bath and…
Modern 4-wave mixing spectroscopies are expensive to obtain experimentally and computationally. In certain cases, the unfavorable scaling of quantum dynamics problems can be improved using a generalized quantum master equation (GQME)…
Water plays a crucial role in geological, biological, and technological processes. Nanoscale water confinement occurs in many of these settings, including sedimentary rocks, water channel proteins, and applications like desalination and…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…
Generalized master equations provide a theoretically rigorous framework to capture the dynamics of processes ranging from energy harvesting in plants and photovoltaic devices, to qubit decoherence in quantum technologies, and even protein…
Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…
The use of two low cost methods for the prediction of the inner-shells contribution to the correlation energy is analyzed. The Spin-Component-Scaled second order M{\o}ller-Plesset perturbation theory (SCS-MP2) was reparameterized for the…
In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF$_n$, n=1--7; Cl$_2$F and Cl$_3$F$_2$) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides,…
Direct laser-coolability and a comparatively simple electronic structure render alkaline-earth metal monofluoride molecules versatile laboratories for precision tests of fundamental physics. In this theoretical work, a route for efficient…