相关论文: Quantum probe for molecular synthesis at room temp…
Realizing a quantum transistor built of molecules or quantum dots has been one of the most ambitious challenges in nanotechnology. Even though remarkable progress has been made, being able to gate and control nanometer scale objects, as…
We investigate the problem of heat conduction across a molecular junction connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length…
Studying chemical reactions at very low temperatures is of importance for the understanding of fundamental physical and chemical processes. At very low energies, collisions are dominated by only a few partial waves. Thus, studies in this…
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation is a form of quantum dynamical phase…
Molecular-scale components are expected to be central to nanoscale electronic devices. While molecular-scale switching has been reported in atomic quantum point contacts, single-molecule junctions provide the additional flexibility of…
Quantum dots (QDs) are good model systems for fundamental studies of mesoscopic transport phenomena using thermoelectric effects because of their small size, electrostatically tunable properties and thermoelectric response characteristics…
In this theoretical work, we calculate potential energy curves, spectroscopic pa- rameters and transition dipole moments of molecular ions BeX^+ (X=Na, K, Rb) composed of alkaline ion Be and alkali atom X with a quantum chemistry approach…
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to…
Reduced dimensionality leads to emergent phenomena in quantum materials and there is a need for accelerated materials discovery of nanoscale quantum materials in reduced dimensions. Thermomechanical nanomolding is a rapid synthesis method…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
When confined to small regions quantum systems exhibit electronic and structural properties different from their free space behavior. These properties are of interest, for example, for molecular insertion, hydrogen storage and the…
We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([C$_n$MIm][NTf$_2$]) with varying chain-length $n\!=\!2, 4, 6, 8$ by using molecular dynamics simulations. We show that a…
Since the original work on Bose-Einstein condensation, quantum degenerate gases of atoms have allowed the quantum emulation of important systems from condensed matter and nuclear physics, as well as the study of novel many-body states with…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Molecular dynamics simulations were employed to study the wetting behavior of nanoscale aqueous hydrophilic and hydrophobic Imidazolium based ionic liquid (IL) droplets on a solid graphite substrate subjected to the perpendicular electric…
The primary objective of research in modern sensor technologies is to develop innovative detection methods for the rapid analysis of complex molecular systems. The present work demonstrates that the quantum mechanism of selective detection,…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
Molecular ferroelectric materials have attracted widespread attention due to their abundant chemical diversity, structural tunability, low synthesis temperature, and high flexibility. Meanwhile, the integration of molecular ferroelectric…
The resolution of any spectroscopic or interferometric experiment is ultimately limited by the total time a particle is interrogated. We here demonstrate the first molecular fountain, a development which permits hitherto unattainably long…
The unknown quantum electronic conductance across nanojunctions made of silicon-doped carbon wires between carbon leads is investigated. This is done by an appropriate generalization of the phase field matching theory for the…