Related papers: Optimal molecular alignment and orientation throug…
Microwave three-wave mixing allows for enantiomer-selective excitation of randomly oriented chiral molecules into rotational states with different energy. The random orientation of molecules is reflected in the degeneracy of the rotational…
In coupled rotor models which describe identical rotating nuclei the nuclear spin states restrict the possible angular momenta of each molecule. There are two mean-field approaches to determining the orientational phase diagrams in such…
The mixed-field orientation of an asymmetric-rotor molecule with its permanent dipole moment non-parallel to the principal axes of polarizability is investigated experimentally and theoretically. We find that for the typical case of a…
We present quantum mechanical explanations for unresolved phenomena observed in field-free molecular alignment by a femtosecond laser pulse. Quantum phase analysis of molecular rotational states reveals the physical origin of the following…
We explore coherent multi-photon processes in $^{87}$Rb$^{133}$Cs molecules using 3-level lambda and ladder configurations of rotational and hyperfine states, and discuss their relevance to future applications in quantum computation and…
Intense terahertz-frequency pulses induce coherent rotational dynamics and orientation of polar molecular ensembles. Exact numerical methods for rotational dynamics are computationally not feasible for the vast majority of molecular rotors…
Two-dimensional colloidal suspensions exposed to periodic external fields exhibit a variety of molecular crystalline phases. There two or more colloids assemble at lattice sites of potential minima to build new structural entities, referred…
Colloids self-assemble into various organized superstructures determined by particle interactions. There is a tremendous progress in both the scientific understanding and applications of self-assemblies of single-type identical particles.…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
We demonstrate, numerically, the possibility of manipulating the spin states of molecular nanomagnets with shaped microwave pulses designed with quantum optimal control theory techniques. The state-to-state or full gate transformations can…
We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of…
Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often requires more than high predicted scores. A useful candidate should also be actionable: it should be…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
Topology optimization is concerned with the identification of optimal shapes of deformable bodies with respect to given target functionals. The focus of this paper is on a topology optimization problem for a time-evolving elastoplastic…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
Symmetry restoration in a theory of a self-interacting charged scalar field at finite temperature and in the presence of an external magnetic field is examined. The effective potential is evaluated nonperturbatively in the context of the…
Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…
We investigate to which extend a THz laser pulse can be used to produce field-free molecular orientation at high temperature. We consider laser pulses that can be implemented with the state of the art technology and we show that the…
In this paper, we present a novel reinforcement learning framework designed to optimize molecular dynamics by focusing on the entire trajectory rather than just the final molecular configuration. Leveraging a stochastic version of…
A new general algorithm for optimization of potential functions for protein folding is introduced. It is based upon gradient optimization of the thermodynamic stability of native folds of a training set of proteins with known structure. The…