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Quantum rate theory encompasses the electron-transfer rate constant concept of electrochemical reactions as a particular setting, besides demonstrating that the electrodynamics of these reactions obey relativistic quantum mechanical rules.…
The concept of the Quantum Ratio was born out of the efforts to find a simple but universal criterion if the center of mass (CM) of an isolated (microscopic or macroscopic) body behaves quantum mechanically or classically, and under which…
Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett. 2010, 10, 4260] we showed how the presence of such…
Quantum mechanical phenomena, such as electronic coherence and entanglement, play a key role in achieving the unrivalled efficiencies of light-energy conversion in natural photosynthetic light-harvesting complexes, and triggered the growing…
Quantum effects in chemical reactions are most pronounced at ultracold temperatures, where only a few partial waves contribute. While interference among many partial waves is theoretically expected to persist at higher temperatures, direct…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…
We present a general framework for quantum interference (QI) between multiple, fundamentally different processes. Our framework reveals the importance of shaped input wavefunctions in enabling QI, and predicts unprecedented interactions…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
Topological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constrained by the high computational cost of first-principles…
Quantum interference (QI) can strongly enhance thermoelectric response, with higher-order "supernodes" predicted to yield scalable gains in thermopower and efficiency. A central question, however, is whether such features are intrinsically…
We study the charge transport properties of triangular quantum dot molecule (TQDM) connected to metallic electrodes, taking into account all correlation functions and relevant charging states. The quantum interference (QI) effect of TQDM…
Quantum states are described by wave functions whose phases cannot be directly measured, but which play a vital role in quantum effects such as interference and entanglement. The loss of the relative phase information, termed decoherence,…
The quantum interference and orbital filling effects on the thermoelectric (TE) properties of quantum dot molecules with high figure of merit are illustrated via the full solution to the Hubbard- Anderson model in the Coulomb blockade…
Quantum particles move in strange ways, even when they propagate freely in space. As a result of the uncertainty principle, it is not possible to control the initial conditions of particle emission in such a way that the particle will…
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
Quantum interference effects and decoherence mechanisms in single-molecule junctions are analyzed employing a nonequilibrium Green's function approach. Electrons tunneling through quasi-degenerate states of a nanoscale molecular junction…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…