Chemical Physics
Quantum computing offers a promising platform to address the computational challenges inherent in quantum chemistry, and particularly in valence bond (VB) methods, which are chemically appealing but suffer from high computational cost due…
Molecular chirality and electron spin are intricately intertwined via the fascinating phenomenon of chiral-induced spin selectivity (CISS), which has garnered considerable attention due to its extensive potential applications. A recent…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
Biomass-derived hard carbon has become the most promising anode material for sodium-ion batteries (SIBs) due to its high capacity and excellent cycling stability. However, the effects of synthesis parameters and structural features on hard…
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many popular methods, such as centroid molecular…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Microscopy (ec-TEM) with Gas…
This study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt% Ru, and 10 wt% CaO supported on…
In 2023, ultrafast pump-probe spectrocopy was used to record the solvation dynamics of a single Na$^+$ ion in a liquid helium droplet, atom-by-atom and with femtosecond time resolution [Albrechtsen \textit{et al., Nature}, 2023,…
Marcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron transfer and triplet energy transfer -- for the…
The empty, extensive low-density lattice topology of hemoglycin is examined to understand how in space, and possibly as early as 800M years into cosmic time a rod-like polymer of glycine and iron came into dominance. A central question to…
We investigate the applicability of the Condon approximation (i.e. the notion that the diabatic coupling is invariant to geometry) in the context of both electron transfer (ET) and triplet energy transfer (TET) and compare the two cases.…
Life relies on a sophisticated metabolic molecular machinery that turns over high-energy molecules to evolve complex macromolecules and assemblies. At the molecular origin of life, such machinery was absent, implying the need for simple yet…
Feynman path integrals (PIs) have found many uses in approximate quantum dynamics methods that are able to efficiently calculate real-time quantum correlation functions. The PIs typically take the form of discrete imaginary time slices over…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
We introduce GMTHRASHpy, a Python-based application to do forward convolution fits of crossed molecular beams experiments. The code is designed to be easy-to-use and widely-available, so as to be of value to anyone wanting to reproduce data…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
Hagedorn wavepacket dynamics yields exact single vibronic level (SVL) fluorescence spectra in global harmonic models. To partially describe the effects of anharmonicity, important in the spectra of real molecules, we describe a combination…
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…
Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited adsorption of the reaction intermediates. Here, we…