Related papers: Electrostatic forces from reactive molecular orbit…
'Oriented external electric fields (OEEFs)' have been shown to have great potential in being able to provide unprecedented control of chemical reactions, catalysis and selectivity with applications ranging from H2 storage to molecular…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
A mathematical model for chemical reactions in electrolytes is developed using an Energy variational method consistent with classical thermodynamics. Electrostatics and chemical reactions are included in properly defined energetic and…
The interplay between electrostatic interactions and orientational correlations is studied for a model system of charged rods positioned on a chain, using Monte Carlo simulation techniques. It is shown that the coupling brings about the…
Oxygen evolution reaction (OER) with intractable high overpotential is the rate-limiting step for rechargeable metal-air battery, water electrolysis systems, and solar fuels devices. There exists a spin state transition from spin singlet…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this movement as a sequence of arrows. We propose an electron path…
Neutrino induced reactions are a basic ingredient in astrophysical processes like star evolution. The existence of neutrino oscillations affects the rate of nuclear electroweak decays which participates in the chain of events that…
Topological band theory has transformed our understanding of crystalline materials by classifying the connectivity and crossings of electronic energy levels. Extending these concepts to molecular systems has therefore attracted significant…
The nuclear-electronic orbital (NEO) approach incorporates nuclear quantum effects into quantum chemistry calculations by treating specified nuclei quantum mechanically, equivalently to the electrons. Within the NEO framework, excited…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The quantum processes involved in the interaction of matter with, separately, an electron vortex(EV) and an optical vortex (OV) are described, with matter modelled in terms of a neutral two particle atomic system, allowing for both the…
Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
We find that ion creation/destruction dominates the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations of proton-deposition on transition metal surfaces. We show that barriers respond to…
Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…
The motion of charged particles under the Lorentz force in the magnetosphere of neutron stars, represented by a dipole field in the Schwarzschild spacetime, can be determined by an effective potential, whose local extrema govern circular…