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Full control of molecular interactions, including reactive losses, would open new frontiers in quantum science. Here, we demonstrate extreme tunability of chemical reaction rates by using an external electric field to shift excited…
Recent studies have utilized AC fields and electrochemical reactions in multicomponent electrolyte solutions to control colloidal assembly. However, theoretical investigations have thus far been limited to binary electrolytes and have…
Focusing optics for neutral molecules finds application in shaping and steering molecular beams. Here we present an electrostatic elliptical mirror for polar molecules consisting of an array of microstructured gold electrodes deposited on a…
The establishment of a scalable scheme for quantum computing with addressable and long-lived qubits would be a scientific watershed, harnessing the laws of quantum physics to solve classically intractable problems. The design of many…
Electric dipole moments (edms) of bound states that arise from the constituents having edms are studied with field-theoretic techniques. The systems treated are the neutron and a set of paramagnetic atoms. In the latter case it is well…
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches learn a direct map from molecular…
Equilibrium aspects of molecular recognition of rigid biomolecules are investigated using coarse-grained lattice models. The analysis is carried out in two stages. First an ensemble of probe molecules is designed with respect to the target…
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to…
Reticular materials, including metal-organic frameworks and covalent organic frameworks, combine relative ease of synthesis and an impressive range of applications in various fields, from gas storage to biomedicine. Diverse properties arise…
Coherent control of individual molecular spins in nano-devices is a pivotal prerequisite for fulfilling the potential promised by molecular spintronics. By applying electric field pulses during time-resolved electron spin resonance…
Algebraic quantum field theory is an approach to relativistic quantum physics, notably the theory of elementary particles, which complements other modern developments in this field. It is particularly powerful for structural analysis but…
Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…
We study water between parallel metal walls under applied electric field accounting for the image effect at $T=298$ K. The electric field due to the surface charges serves to attract and orient nearby water molecules, while it tends to a…
In atoms and molecules, the electrons screen the nucleus from the external electric field. However, if the frequency of the electric field reaches the energy of atomic or molecular transition, the electric field at the nucleus may be…
We use atomistic tight-binding theory with a configuration interaction description of Coulomb and exchange effects to describe excitons in symmetric quantum dots in a vertical electric field. We show that field-induced manipulation of…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
The use of effective field theory offers a systematic way to improve calculations of nuclear reactions and the properties of atomic nuclei. Its successes have led to the widespread belief that the predictions of this approach are model…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
We investigate how short and long electron trajectory contributions to high harmonic emission and their interferences give access to intra-molecular dynamics. In the case of unaligned molecules, we show experimental evidences that the long…