Related papers: Electrostatic forces from reactive molecular orbit…
Monopole-like electrostatic interactions are ubiquitous in biology and condensed matter, but they are often screened by counter-ions and cannot be switched from attractive to repulsive. In colloidal science, where the prime goal is to…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
We study reactions between end-functionalized chains at a polymer-polymer interface. For small chemical reactivities (the typical case) the number of diblocks formed, $R_t$, obeys 2nd order chemically controlled kinetics, $R_t \sim t$,…
Whereas collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum state-resolved bimolecular cross…
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
Radiation reaction is the influence of the electromagnetic field emitted by a charged particle on the dynamics of the particle itself. Here we report experimental radiation emission spectra from ultrarelativistic positrons in silicon in a…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
We present a time-dependent calculation of the velocity-dependent forces which act on an excited atomic dipole in relative motion with respect to ground state atoms of a different kind. Both, its interaction with a single atom and with a…
The properties of molecule-optical elements such as lenses or prisms based on the interaction of molecules with optical fields depend in a crucial way on the molecular quantum state and its alignment created by the optical field. However,…
Transport of fluids and particles at the microscale is an important theme both in fundamental and applied science. One of the most successful approaches is to use an electric field, which requires the system to carry or induce electric…
A stochastic model of electric field-driven polarization reversal in orthorhombic ferroelectrics is advanced, providing a description of their temporal electromechanical response. The theory accounts for all possible parallel and sequential…
Relativistic quantum molecular dynamics based on the relativistic mean field theory (RQMD.RMF) is extended by including momentum-dependent potential. The equation of state (EoS) dependence of the directed and the elliptic flow of protons in…
An overall reduction factor (ORF) is introduced for studying the quenching of single particle strengths through nucleon transfer reactions. The ORF includes contributions of all the probed bound states of the residual nucleus in a transfer…
Non-classical features like interference is already being harnessed to control the output of chemical reactions. However quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful…
NiFe oxyhydroxide is one of the most promising oxygen evolution reaction (OER) catalysts for renewable hydrogen production, and deciphering the identity and reactivity of the oxygen intermediates on its surface is a key challenge but is…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…