Molecular Quantum Dynamics: A Quantum Computing Perspective.
Sign Up to like & getrecommendations! Published in 2021 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00514
Abstract: ConspectusSimulating molecular dynamics (MD) within a comprehensive quantum framework has been a long-standing challenge in computational chemistry. An exponential scaling of computational cost renders solving the time dependent Schrödinger equation (TDSE) of a molecular Hamiltonian,… read more here.
Keywords: quantum; evolution; time; molecular quantum ... See more keywords
Zwitterionic Mixed-Valence Species for the Design of Neutral Clocked Molecular Quantum-Dot Cellular Automata.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c02207
Abstract: Mixed-valence compounds can be used for the design of molecular quantum-dot cellular automata (QCA). Here, we investigate the QCA properties of a three-dot "Y"-shaped functionalized zwitterionic neutral closo-carborane model 1-(3,5-{Cp(dHpe)Fe-C≡C-}2(C6H3))-10-Cp(dHpe)Fe-C≡C-closo-1-CB9H8 (1) (Cp = cyclopentadienyl (η5-C5H5)… read more here.
Keywords: quantum dot; molecular quantum; dot cellular; cellular automata ... See more keywords
Interfacing a Potential Purely Organic Molecular Quantum Bit with a Real-Life Surface.
Sign Up to like & getrecommendations! Published in 2019 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.8b16061
Abstract: By using a multidisciplinary and multitechnique approach, we have addressed the issue of attaching a molecular quantum bit to a real surface. First, we demonstrate that an organic derivative of the pyrene-Blatter radical is a… read more here.
Keywords: quantum; surface; molecular quantum; bit real ... See more keywords
Thin film properties and stability of a potential molecular quantum bit based on copper(II)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Chemistry C"
DOI: 10.1039/c8tc02610f
Abstract: We have investigated the thin films of a copper(II) β-diketonate complex by using a multi-technique approach including X-ray photoelectron spectroscopy, high-frequency electron paramagnetic resonance, and magnetic circular dichroism spectroscopy. This complex, Cu(dbm)2 (Hdbm is dibenzoyl… read more here.
Keywords: copper; molecular quantum; spectroscopy; quantum bit ... See more keywords
Measurement of quantum coherence in thin films of molecular quantum bits without post-processing.
Sign Up to like & getrecommendations! Published in 2019 at "Chemical communications"
DOI: 10.1039/c9cc02184a
Abstract: Thin film deposition of molecular quantum bits may further their integration into devices. Current electron paramagnetic resonance equipment is ill-suited for thin film investigations of spin dynamics. We present a 35 GHz Fabry-Pérot resonator enabling… read more here.
Keywords: quantum coherence; quantum; molecular quantum; quantum bits ... See more keywords
Molecular quantum interference effects on thermopower in hybrid 2-dimensional monolayers.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr01731h
Abstract: Quantum interference effects in single-molecule devices can significantly enhance the thermoelectric properties of these devices. However, single-molecule systems have limited utility for power conversion. In this work, we study the effects of destructive quantum interference… read more here.
Keywords: quantum interference; molecular quantum; interference; hybrid dimensional ... See more keywords
Nonadiabatic Molecular Quantum Dynamics with Quantum Computers.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review letters"
DOI: 10.1103/physrevlett.125.260511
Abstract: The theoretical investigation of nonadiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the unfavorable scaling of the computational… read more here.
Keywords: dynamics quantum; quantum computers; quantum; molecular quantum ... See more keywords
The Unified Theory of Resonance Energy Transfer According to Molecular Quantum Electrodynamics
Sign Up to like & getrecommendations! Published in 2018 at "Atoms"
DOI: 10.3390/atoms6040056
Abstract: An overview is given of the molecular quantum electrodynamical (QED) theory of resonance energy transfer (RET). In this quantized radiation field description, RET arises from the exchange of a single virtual photon between excited donor… read more here.
Keywords: energy; theory resonance; electrodynamics; molecular quantum ... See more keywords